Demissidine
precursor
Showing entry for Demissidine
Identification
- PhytoHub ID
- PHUB000848
- Name
- Demissidine
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 399.663
- Monoisotopic Mass
- 399.350115073
- Chemical Formula
- C27H45NO
- IUPAC Name
- (1S,2R,5S,7S,10S,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{17,22}]tetracosan-7-ol
- InChI Key
- JALVTHFTYRPDMB-HRRTYWNUSA-N
- InChI Identifier
InChI=1S/C27H45NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-25,29H,5-15H2,1-4H3/t16-,17+,18-,19-,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1
- SMILES
C[C@@H]1[C@H]2CC[C@H](C)CN2[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12
- Structure
Structure for Demissidine
Calculated Properties
- Solubility (ALOGPS)
- 2.21e-04 g/l
- LogS (ALOGPS)
- -6.26
- LogP (ALOGPS)
- 5.02
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 0
- Polar Surface Area
- 23.47
- Refractivity
- 120.00739999999998
- Polarizability
- 50.32449176778677
- Formal Charge
- 0
- Physiological Charge
- 1
- pKa (strongest basic)
- 12.437052139202105
- pKa (strongest acidic)
- 18.296396321121705
- Number of Rings
- 6
- Rule of Five
- No
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- Yes
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- N-containing compounds
- Class
- Alkaloids
- Sub-class
- Steroid alkaloids
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Steroids and steroid derivatives
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Steroidal alkaloids
- Direct Parent Name
- Solanidines and derivatives
- Alternative Parent Names
- ["3-beta-hydroxysteroids", "Alkaloids and derivatives", "Azacyclic compounds", "Azasteroids and derivatives", "Cyclic alcohols and derivatives", "Hydrocarbon derivatives", "Indolizidines", "N-alkylpyrrolidines", "Organopnictogen compounds", "Piperidines", "Secondary alcohols", "Trialkylamines"]
- External Descriptor Annotations
- ["Solanidines and alkaloid derivatives"]
- Substituent Names
- ["3-beta-hydroxysteroid", "3-hydroxysteroid", "Alcohol", "Aliphatic heteropolycyclic compound", "Alkaloid or derivatives", "Amine", "Azacycle", "Azasteroid", "Cyclic alcohol", "Hydrocarbon derivative", "Hydroxysteroid", "Indolizidine", "N-alkylpyrrolidine", "Organic nitrogen compound", "Organic oxygen compound", "Organoheterocyclic compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Piperidine", "Pyrrolidine", "Secondary alcohol", "Solanidane skeleton", "Tertiary aliphatic amine", "Tertiary amine"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| LC-MS/MS | LC-ESI-QTOF | Positive | high | View Spectrum | (400.3569,1.0);(401.3601,0.24924925);(402.3635,0.03503504) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | medium | View Spectrum | (400.3578,1.0);(401.3611,0.24824825);(402.364,0.03403403) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (400.3576,1.0);(401.3607,0.23423423);(402.364,0.03203203) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | high | View Spectrum | (98.0966,0.05805806);(126.1279,0.01301301);(161.1328,0.02302302);(400.3578,1.0);(401.361,0.25825826);(402.364,0.03403403) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | medium | View Spectrum | (400.357,1.0);(401.3603,0.25125125);(402.3635,0.03503504) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (400.358,1.0);(401.361,0.234);(402.364,0.032) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | medium | View Spectrum | (400.358,1.0);(401.361,0.248);(402.364,0.034) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | medium | View Spectrum | (400.357,1.0);(401.36,0.252);(402.364,0.035) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | high | View Spectrum | (400.357,1.0);(401.36,0.25);(402.364,0.035) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | high | View Spectrum | (98.097,0.058);(126.128,0.013);(161.133,0.023);(400.358,1.0);(401.361,0.258);(402.364,0.034) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (113.09664,0.4742860021);(127.1122901,0.6898516123);(141.1279402,0.4742860021);(166.1595746,0.4974108852);(167.1435902,0.4742860021);(181.1592403,0.6898516123);(195.1748904,0.4742860021);(204.1752247,0.4932730207);(206.1908748,0.7284130876);(218.1908748,0.509664678);(220.2065248,1.059480863);(232.2065248,0.4932730207);(234.2221749,0.7284130876);(258.2221749,0.4932730207);(260.237825,0.7284130876);(272.237825,0.509664678);(274.253475,1.059480863);(286.253475,0.4932730207);(288.2691251,0.7284130876);(326.2847752,0.6272014141);(328.3004252,0.7028143115);(340.3004252,0.527461268);(342.3160753,1.055820504);(354.3160753,0.5418310699);(356.3317253,0.6946038482);(366.3160753,0.5127122463);(368.3317253,0.7673321339);(370.3473754,1.311299012);(382.3473754,41.89342981);(384.32664,0.9593808468);(400.3579401,38.60681991) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (121.1017254,1.253736348);(127.1122901,1.572127685);(147.1173755,1.253736348);(175.1486756,1.253736348);(181.1592403,1.572127685);(204.1752247,1.995042042);(206.1908748,2.08851988);(218.1908748,2.141886673);(220.2065248,2.662537362);(232.2065248,1.995042042);(234.2221749,2.08851988);(258.2221749,1.995042042);(260.237825,2.08851988);(272.237825,2.141886673);(274.253475,2.662537362);(286.253475,1.995042042);(288.2691251,2.08851988);(326.2847752,3.595257851);(328.3004252,3.22992429);(330.2796898,1.304469709);(340.3004252,2.384056703);(340.3004252,2.020051047);(342.3160753,4.253319756);(354.3160753,3.923790094);(356.3317253,2.160972502);(366.3160753,1.351071312);(368.3317253,1.347789388);(370.3473754,2.233548464);(382.3473754,22.36832641);(384.32664,1.332555443);(400.3579401,15.64630686) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.05477522,2.732153544);(126.1282745,2.12654484);(149.1330255,2.073755131);(164.1439246,3.154547649);(166.1595746,2.529803394);(177.1643257,2.073755131);(204.1752247,3.096227874);(206.1908748,2.395543978);(218.1908748,2.239901868);(220.2065248,2.354650799);(232.2065248,3.096227874);(234.2221749,2.395543978);(258.2221749,3.096227874);(260.237825,2.395543978);(272.237825,2.239901868);(274.253475,2.354650799);(286.253475,3.096227874);(288.2691251,2.395543978);(324.2691251,3.018473714);(326.2847752,6.759582829);(328.3004252,2.799853228);(340.3004252,4.144962061);(340.3004252,3.543303095);(342.3160753,5.35095686);(354.3160753,6.077463111);(356.3317253,4.157095355);(366.3160753,3.916795147);(366.3160753,2.216679022);(368.3317253,3.588853985);(370.3473754,5.442580077);(384.32664,3.136649084) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (17.00273965,0.2044891462);(43.01838972,0.0761147631);(57.03403978,0.0847050244);(71.04968984,0.075616273);(111.08099,0.1688139531);(125.09664,0.0730370203);(139.1122901,0.1688139531);(164.1439246,0.0725458062);(165.1279402,0.1688139531);(179.1435902,0.0730370203);(193.1592403,0.1688139531);(204.1752247,0.1688139531);(218.1908748,0.0730370203);(232.2065248,0.1688139531);(247.2061905,0.1252708984);(258.2221749,0.1688139531);(272.237825,0.0730370203);(286.253475,0.1688139531);(326.2847752,0.0791786379);(340.3004252,0.0737825688);(342.2796898,0.1235960395);(354.3160753,0.1800873265);(364.3004252,0.2473051167);(366.3160753,0.2295616892);(368.3317253,1.071907437);(370.3109899,0.2398310917);(370.3109899,0.3428997612);(380.3317253,13.92418122);(382.3109899,1.12383973);(382.3109899,0.2898706129);(398.34229,79.79255715) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (17.00273965,0.4162740708);(41.03912516,0.3676609203);(69.07042529,0.73002042);(150.1282745,0.8184350833);(164.1439246,0.6491176393);(165.1279402,0.2906100788);(193.1592403,0.2906100788);(204.1752247,0.2906100788);(299.2374906,0.4522484728);(301.2531407,0.959851069);(303.2687907,0.668037926);(338.2847752,0.568410387);(340.3004252,0.8308075426);(354.2796898,0.9563238901);(354.3160753,1.254372854);(356.2953398,1.968802417);(358.3109899,0.8741399617);(364.3004252,0.3602660442);(364.3004252,0.4218313659);(368.2953398,0.3410942586);(368.2953398,0.3271498821);(368.3317253,0.925752072);(370.3109899,1.440947191);(370.3109899,0.4312655188);(372.32664,1.467339127);(372.32664,0.701421461);(380.3317253,21.61978954);(382.3109899,1.465233153);(382.3109899,2.829348515);(382.3109899,0.6592422162);(398.34229,54.62298676) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (39.0234751,2.764269702);(40.01872406,1.812312041);(41.03912516,4.478401881);(43.01838972,2.407838861);(52.01872406,2.184723155);(54.03437413,3.603165378);(55.05477522,1.710219244);(80.05002419,4.199834616);(82.06567426,1.535986763);(94.06567426,4.057118435);(96.08132432,5.81247333);(98.09697438,2.078857579);(122.0969744,1.652079442);(164.1439246,1.506790923);(298.253475,2.743654189);(312.2327396,2.717907486);(326.2483896,5.795566356);(328.2640397,8.399391585);(330.2796898,3.158422965);(340.2640397,2.344173527);(342.2796898,3.081064215);(342.2796898,3.928485975);(356.2953398,1.592796727);(364.3004252,2.345276671);(368.3317253,1.612939976);(370.3109899,2.135296963);(370.3109899,1.49761431);(382.3109899,1.702533801);(382.3109899,7.974915851);(382.3109899,7.588493489);(398.34229,1.577394566) |
Food Sources
No food source information available
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