Rishitin
precursor
Showing entry for Rishitin
Identification
- PhytoHub ID
- PHUB000144
- Name
- Rishitin
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 222.328
- Monoisotopic Mass
- 222.161979948
- Chemical Formula
- C14H22O2
- IUPAC Name
- (1S,2R,3R,7R)-1-methyl-7-(prop-1-en-2-yl)-1,2,3,4,5,6,7,8-octahydronaphthalene-2,3-diol
- InChI Key
- XSCYYIVXGBKTOC-GZZJDILISA-N
- InChI Identifier
InChI=1S/C14H22O2/c1-8(2)10-4-5-11-7-13(15)14(16)9(3)12(11)6-10/h9-10,13-16H,1,4-7H2,2-3H3/t9-,10+,13+,14+/m0/s1
- SMILES
[H]O[C@@H]1CC2=C(C([H])([H])[C@@H](CC2)C(=C([H])[H])C([H])([H])[H])[C@@]([H])([C@H]1O[H])C([H])([H])[H]
- Structure
Structure for Rishitin
Calculated Properties
- Solubility (ALOGPS)
- 1.51e+00 g/l
- LogS (ALOGPS)
- -2.17
- LogP (ALOGPS)
- 1.91
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 1
- Polar Surface Area
- 40.46
- Refractivity
- 65.6647
- Polarizability
- 25.801242608366596
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -3.1825271361161964
- pKa (strongest acidic)
- 13.693797446447238
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 8870
- PubChem
- 108064
- Chemistry Dashboard
- DTXSID60171184
- FooDB (Compounds)
- FDB007140
- PeakForestCompound
- 000134
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Sesquiterpenoids
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Organooxygen compounds
- Super-class
- Organic oxygen compounds
- Sub-class
- Alcohols and polyols
- Direct Parent Name
- 1,2-diols
- Alternative Parent Names
- ["Hydrocarbon derivatives", "Secondary alcohols"]
- External Descriptor Annotations
- ["Sesquiterpenoids (C15)", "polyol"]
- Substituent Names
- ["1,2-diol", "Aliphatic homopolycyclic compound", "Hydrocarbon derivative", "Secondary alcohol"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (39.02292522,2.103779054);(41.03857442,4.874446519);(57.03348852,2.698878941);(81.06987282,3.768294643);(119.085522,2.799673257);(120.0933466,1.5293312);(133.1011712,3.324500415);(134.1089958,2.747654186);(137.059701,1.707128709);(139.0753502,4.177265981);(140.0831748,1.938253717);(141.0909994,1.751679348);(147.1168204,3.290546049);(148.124645,2.719595107);(153.0909994,2.798201222);(161.1324696,3.888384454);(162.1402942,4.220455453);(163.1117345,3.05925049);(164.1195591,2.106427254);(167.1066486,1.85137584);(177.1273837,3.000083678);(178.1352083,2.065656602);(181.1222978,1.983480853);(190.1352083,1.48727362);(191.1430329,5.949217306);(192.1508575,5.223268039);(193.1222978,1.975558779);(193.1586821,1.506654973);(204.1508575,6.991917031);(205.1586821,6.566100041);(207.137947,5.895667238) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (67.05477522,0.5137250068);(69.07042529,0.7112366837);(81.07042529,0.5048541698);(83.08607535,2.063487715);(95.08607535,0.4621076206);(97.10172542,0.6799464688);(125.0602545,0.4288660931);(127.0759046,0.607055297);(133.1017254,1.506451003);(135.1173755,1.033557573);(139.0759046,0.8686704561);(141.0915547,1.771009342);(147.1173755,0.8993078984);(149.1330255,0.6591592503);(151.0759046,0.413114861);(153.0915547,0.8159139729);(155.1072047,1.221783222);(161.09664,0.6232762435);(161.1330255,1.130453806);(163.1122901,1.308226398);(163.1486756,0.4298954295);(165.1279402,1.414451868);(179.1072047,1.442136163);(181.1228548,1.407647008);(183.1385048,3.254677455);(187.1486756,5.693507299);(191.1435902,1.487465213);(193.1592403,1.383329152);(205.1592403,15.75781217);(207.1385048,1.367297998);(223.169805,48.13957717) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (67.05477522,2.025842728);(69.07042529,1.851751581);(81.07042529,1.894043963);(83.08607535,4.605735815);(95.08607535,1.34845158);(97.10172542,1.583096512);(119.0860754,2.666947283);(121.1017254,1.345614962);(133.1017254,1.502605813);(135.08099,1.753896636);(137.0602545,1.704477561);(139.0759046,2.14904268);(141.0915547,3.31540083);(147.1173755,2.144719571);(149.09664,1.602161817);(149.1330255,4.163797389);(153.0915547,1.748064902);(155.1072047,2.626542615);(161.09664,2.001279792);(161.1330255,3.256221108);(163.1122901,2.297319673);(163.1486756,1.875444652);(165.1279402,2.737618649);(167.1072047,1.849552577);(179.1072047,3.724680623);(181.1228548,1.933667454);(183.1385048,2.192227513);(187.1486756,7.845299492);(205.1592403,12.65049158);(207.1385048,1.877619021);(223.169805,15.72638363) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03912516,1.543977694);(51.0234751,12.9615763);(53.03912516,7.621320359);(65.03912516,4.678025938);(67.05477522,7.866801056);(69.07042529,2.245227999);(77.03912516,1.781280137);(79.05477522,3.770112478);(81.07042529,2.843857886);(83.08607535,3.574890111);(93.07042529,6.767330621);(95.08607535,1.995237328);(109.0653399,1.468752028);(119.0860754,2.62542079);(121.1017254,1.537391083);(123.08099,2.582897792);(125.1330255,1.421411185);(127.1486756,1.421411185);(133.1017254,1.592824798);(135.08099,1.559957336);(135.1173755,2.858510665);(137.09664,3.834895286);(147.1173755,1.628967801);(149.1330255,2.708514191);(161.1330255,4.664406591);(163.1486756,1.697648827);(173.1330255,1.587302114);(175.1486756,2.155846662);(187.1486756,2.100159256);(195.1385048,1.252324708);(207.1385048,3.6517198) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (27.0234751,0.09644277);(43.01838972,0.3526005555);(45.03403978,0.1036823477);(57.03403978,0.2689076067);(59.01330434,0.1102614344);(67.05477522,0.1639406425);(73.0289544,0.1139619135);(81.07042529,0.1420732476);(95.08607535,0.1635539213);(125.0602545,0.1644400401);(133.1017254,0.1038823552);(139.0759046,0.142289311);(145.1017254,0.0960301203);(147.1173755,0.703381374);(149.1330255,0.1856694762);(153.0915547,0.3288800801);(159.1173755,0.3381311158);(161.1330255,1.809854111);(163.1122901,0.3905796421);(163.1486756,0.3798140253);(165.1279402,0.1484931023);(173.1330255,0.0920151967);(177.1279402,0.286221319);(181.1228548,0.1153749332);(185.1330255,1.390341236);(189.1279402,0.9916445024);(191.1435902,4.364808455);(193.1228548,0.2229901039);(203.1435902,8.023961705);(205.1228548,1.367919162);(221.1541549,76.83785419) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (41.00273965,0.3968488063);(43.01838972,1.316671764);(55.01838972,0.5504765221);(57.03403978,1.740761107);(59.04968984,0.3798125411);(67.05477522,0.2958850505);(73.0289544,0.3285325655);(81.07042529,0.316111013);(85.0289544,0.2692908693);(95.08607535,0.295452125);(125.0602545,0.2965562983);(133.1017254,0.3557943972);(139.0759046,0.316469173);(145.1017254,0.2956603178);(147.1173755,0.5656231235);(153.0915547,0.5931125966);(159.1173755,0.3901163251);(161.09664,0.2687606875);(161.1330255,1.368886191);(163.1122901,1.632744293);(173.1330255,0.2702580749);(177.1279402,0.8734921462);(179.1072047,0.2876000577);(181.1228548,0.8588434099);(185.1330255,1.871872747);(189.1279402,0.8430229872);(191.1435902,5.218899171);(193.1228548,0.2660807689);(203.1435902,18.7985913);(205.1228548,1.971392433);(221.1541549,56.76638114) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,1.420858233);(43.01838972,4.078694191);(57.03403978,1.71365827);(81.07042529,1.659227275);(119.0860754,4.728895106);(121.1017254,1.896416237);(125.0602545,1.248338138);(131.0860754,2.914045877);(133.1017254,4.062689573);(135.1173755,1.901462561);(137.0602545,1.385968367);(139.0759046,1.939865979);(145.1017254,4.681793777);(147.1173755,3.627299652);(149.1330255,1.820356346);(153.0915547,2.496676276);(159.1173755,1.820859943);(161.1330255,2.5800768);(163.1122901,4.319278739);(165.0915547,1.857037675);(177.0915547,1.265767765);(181.1228548,1.741846223);(187.1122901,4.778562579);(189.0915547,2.058803864);(189.1279402,2.295259317);(191.1072047,1.384110731);(191.1435902,1.74933569);(193.1228548,2.53470196);(203.1435902,5.32566092);(205.1228548,19.07951829);(221.1541549,5.632933644) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (119.08553,5.84);(119.08553,5.84);(119.08553,5.84);(121.10118,5.65);(121.10118,5.65);(121.10118,5.65);(121.10118,5.65);(121.10118,5.65);(121.10118,5.65);(149.13248,13.28);(149.13248,13.28);(149.13248,13.28);(149.13248,13.28);(149.13248,13.28);(149.13248,13.28);(161.09609,8.65);(161.09609,8.65);(163.11174,28.92);(163.11174,28.92);(163.11174,28.92);(163.11174,28.92);(163.11174,28.92);(165.12739,36.24);(165.12739,36.24);(165.12739,36.24);(165.12739,36.24);(181.12231,16.12);(181.12231,16.12);(181.12231,16.12);(181.12231,16.12);(181.12231,16.12);(181.12231,16.12);(187.14813,9.41);(205.15869,42.04);(205.15869,42.04);(205.15869,42.04);(205.15869,42.04);(205.15869,42.04);(205.15869,42.04);(205.15869,42.04);(205.15869,42.04);(205.15869,42.04);(205.15869,42.04);(205.15869,42.04);(205.15869,42.04);(205.15869,42.04);(205.15869,42.04);(205.15869,42.04);(205.15869,42.04);(205.15869,42.04);(205.15869,42.04);(205.15869,42.04);(205.15869,42.04);(205.15869,42.04);(205.15869,42.04);(223.16926,100.0);(223.16926,100.0);(223.16926,100.0);(223.16926,100.0);(223.16926,100.0);(223.16926,100.0);(223.16926,100.0);(223.16926,100.0);(223.16926,100.0);(223.16926,100.0);(223.16926,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (69.06988,10.71);(69.06988,10.71);(79.05423,17.29);(79.05423,17.29);(79.05423,17.29);(81.06988,6.97);(81.06988,6.97);(81.06988,6.97);(81.06988,6.97);(93.06988,9.98);(93.06988,9.98);(93.06988,9.98);(95.08553,6.41);(95.08553,6.41);(107.08553,10.32);(107.08553,10.32);(107.08553,10.32);(119.08553,19.87);(119.08553,19.87);(119.08553,19.87);(121.10118,38.59);(121.10118,38.59);(121.10118,38.59);(121.10118,38.59);(121.10118,38.59);(121.10118,38.59);(123.08044,8.15);(123.08044,8.15);(123.08044,8.15);(123.08044,8.15);(123.08044,8.15);(123.11683,18.84);(123.11683,18.84);(123.11683,18.84);(123.11683,18.84);(133.10118,14.16);(133.10118,14.16);(133.10118,14.16);(133.10118,14.16);(133.10118,14.16);(135.11683,25.93);(135.11683,25.93);(135.11683,25.93);(135.11683,25.93);(135.11683,25.93);(137.13248,6.62);(137.13248,6.62);(137.13248,6.62);(139.07536,14.76);(139.07536,14.76);(139.07536,14.76);(139.07536,14.76);(139.07536,14.76);(139.07536,14.76);(139.07536,14.76);(149.13248,19.65);(149.13248,19.65);(149.13248,19.65);(149.13248,19.65);(149.13248,19.65);(149.13248,19.65);(151.07536,9.54);(151.07536,9.54);(151.07536,9.54);(151.07536,9.54);(151.07536,9.54);(153.09101,9.25);(153.09101,9.25);(153.09101,9.25);(153.09101,9.25);(153.09101,9.25);(153.09101,9.25);(153.09101,9.25);(161.09609,40.78);(161.09609,40.78);(161.13248,16.24);(161.13248,16.24);(161.13248,16.24);(161.13248,16.24);(161.13248,16.24);(161.13248,16.24);(161.13248,16.24);(161.13248,16.24);(163.11174,36.67);(163.11174,36.67);(163.11174,36.67);(163.11174,36.67);(163.11174,36.67);(163.14813,13.02);(163.14813,13.02);(163.14813,13.02);(163.14813,13.02);(163.14813,13.02);(163.14813,13.02);(163.14813,13.02);(165.12739,29.4);(165.12739,29.4);(165.12739,29.4);(165.12739,29.4);(165.16378,7.63);(165.16378,7.63);(165.16378,7.63);(165.16378,7.63);(181.12231,7.41);(181.12231,7.41);(181.12231,7.41);(181.12231,7.41);(181.12231,7.41);(181.12231,7.41);(183.13796,9.53);(183.13796,9.53);(183.13796,9.53);(183.13796,9.53);(183.13796,9.53);(187.14813,56.29);(189.12739,16.83);(189.12739,16.83);(189.12739,16.83);(189.12739,16.83);(205.15869,56.63);(205.15869,56.63);(205.15869,56.63);(205.15869,56.63);(205.15869,56.63);(205.15869,56.63);(205.15869,56.63);(205.15869,56.63);(205.15869,56.63);(205.15869,56.63);(205.15869,56.63);(205.15869,56.63);(205.15869,56.63);(205.15869,56.63);(205.15869,56.63);(205.15869,56.63);(205.15869,56.63);(205.15869,56.63);(205.15869,56.63);(205.15869,56.63);(205.15869,56.63);(205.15869,56.63);(207.13796,13.39);(207.13796,13.39);(207.13796,13.39);(207.13796,13.39);(207.13796,13.39);(207.13796,13.39);(223.16926,100.0);(223.16926,100.0);(223.16926,100.0);(223.16926,100.0);(223.16926,100.0);(223.16926,100.0);(223.16926,100.0);(223.16926,100.0);(223.16926,100.0);(223.16926,100.0);(223.16926,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (39.02293,31.77);(41.03858,100.0);(67.05423,18.85);(67.05423,18.85);(69.06988,84.88);(69.06988,84.88);(77.03858,19.3);(79.05423,85.49);(79.05423,85.49);(79.05423,85.49);(81.06988,45.82);(81.06988,45.82);(81.06988,45.82);(81.06988,45.82);(83.08553,19.45);(83.08553,19.45);(83.08553,19.45);(91.05423,38.24);(91.05423,38.24);(91.05423,38.24);(105.06988,59.16);(105.06988,59.16);(105.06988,59.16);(107.08553,18.77);(107.08553,18.77);(107.08553,18.77);(117.06988,36.78);(117.06988,36.78);(119.04914,18.54);(119.04914,18.54);(119.04914,18.54);(119.08553,63.82);(119.08553,63.82);(119.08553,63.82);(121.10118,45.08);(121.10118,45.08);(121.10118,45.08);(121.10118,45.08);(121.10118,45.08);(121.10118,45.08);(133.06479,18.39);(133.06479,18.39);(133.10118,23.0);(133.10118,23.0);(133.10118,23.0);(133.10118,23.0);(133.10118,23.0);(135.08044,18.92);(135.08044,18.92);(135.08044,18.92);(135.11683,33.36);(135.11683,33.36);(135.11683,33.36);(135.11683,33.36);(135.11683,33.36);(145.10118,20.79);(145.10118,20.79);(145.10118,20.79);(147.11683,19.84);(147.11683,19.84);(147.11683,19.84);(147.11683,19.84);(147.11683,19.84);(147.11683,19.84);(149.13248,25.36);(149.13248,25.36);(149.13248,25.36);(149.13248,25.36);(149.13248,25.36);(149.13248,25.36);(155.10666,22.97);(155.10666,22.97);(155.10666,22.97);(155.10666,22.97);(155.10666,22.97);(155.10666,22.97);(161.09609,34.59);(161.09609,34.59);(161.13248,19.67);(161.13248,19.67);(161.13248,19.67);(161.13248,19.67);(161.13248,19.67);(161.13248,19.67);(161.13248,19.67);(161.13248,19.67);(163.14813,27.18);(163.14813,27.18);(163.14813,27.18);(163.14813,27.18);(163.14813,27.18);(163.14813,27.18);(163.14813,27.18);(165.09101,31.39);(165.09101,31.39);(165.09101,31.39);(187.14813,22.25);(193.15869,29.19);(193.15869,29.19);(193.15869,29.19);(193.15869,29.19);(193.15869,29.19);(193.15869,29.19);(193.15869,29.19);(193.15869,29.19);(205.15869,17.64);(205.15869,17.64);(205.15869,17.64);(205.15869,17.64);(205.15869,17.64);(205.15869,17.64);(205.15869,17.64);(205.15869,17.64);(205.15869,17.64);(205.15869,17.64);(205.15869,17.64);(205.15869,17.64);(205.15869,17.64);(205.15869,17.64);(205.15869,17.64);(205.15869,17.64);(205.15869,17.64);(205.15869,17.64);(205.15869,17.64);(205.15869,17.64);(205.15869,17.64);(205.15869,17.64) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (221.1547,100.0);(221.1547,100.0);(221.1547,100.0);(221.1547,100.0);(221.1547,100.0);(221.1547,100.0);(221.1547,100.0);(221.1547,100.0);(221.1547,100.0);(221.1547,100.0);(221.1547,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (133.10227,12.19);(133.10227,12.19);(133.10227,12.19);(133.10227,12.19);(161.13357,4.57);(161.13357,4.57);(185.13357,9.33);(203.14414,46.46);(203.14414,46.46);(203.14414,46.46);(203.14414,46.46);(203.14414,46.46);(203.14414,46.46);(203.14414,46.46);(203.14414,46.46);(203.14414,46.46);(203.14414,46.46);(203.14414,46.46);(203.14414,46.46);(203.14414,46.46);(203.14414,46.46);(203.14414,46.46);(203.14414,46.46);(203.14414,46.46);(221.1547,100.0);(221.1547,100.0);(221.1547,100.0);(221.1547,100.0);(221.1547,100.0);(221.1547,100.0);(221.1547,100.0);(221.1547,100.0);(221.1547,100.0);(221.1547,100.0);(221.1547,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00329,6.56);(43.01894,30.25);(57.03459,6.59);(115.05532,7.14);(117.07097,8.54);(117.07097,8.54);(119.08662,8.79);(119.08662,8.79);(125.0608,7.11);(125.0608,7.11);(131.08662,11.93);(131.08662,11.93);(133.10227,32.01);(133.10227,32.01);(133.10227,32.01);(133.10227,32.01);(135.11792,7.93);(147.11792,11.38);(147.11792,11.38);(153.0921,11.84);(153.0921,11.84);(161.13357,49.37);(161.13357,49.37);(163.14922,7.34);(163.14922,7.34);(185.13357,57.14);(187.11284,29.63);(187.11284,29.63);(187.11284,29.63);(187.11284,29.63);(191.14414,10.17);(191.14414,10.17);(193.1234,7.55);(193.1234,7.55);(203.14414,25.03);(203.14414,25.03);(203.14414,25.03);(203.14414,25.03);(203.14414,25.03);(203.14414,25.03);(203.14414,25.03);(203.14414,25.03);(203.14414,25.03);(203.14414,25.03);(203.14414,25.03);(203.14414,25.03);(203.14414,25.03);(203.14414,25.03);(203.14414,25.03);(203.14414,25.03);(203.14414,25.03);(205.1234,20.38);(205.1234,20.38);(205.1234,20.38);(205.1234,20.38);(205.1234,20.38);(205.1234,20.38);(205.1234,20.38);(205.1234,20.38);(219.13905,100.0);(219.13905,100.0);(219.13905,100.0);(219.13905,100.0);(219.13905,100.0);(219.13905,100.0);(221.1547,10.07);(221.1547,10.07);(221.1547,10.07);(221.1547,10.07);(221.1547,10.07);(221.1547,10.07);(221.1547,10.07);(221.1547,10.07);(221.1547,10.07);(221.1547,10.07);(221.1547,10.07) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Damaged potato | Vegetables, Tubers | Publications | Show | |
| Tomato | Vegetables, Fruit vegetables | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available