Alphitolic acid
precursor
Showing entry for Alphitolic acid
Identification
- PhytoHub ID
- PHUB000156
- Name
- Alphitolic acid
- Systematic Name
- Not Available
- Synonyms
- (1R,3aS,5aS,5bR,9R,10R,11aR)-9,10-dihydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7
- CAS Number
- Not Available
- Average Mass
- 470.694
- Monoisotopic Mass
- 470.339609961
- Chemical Formula
- C30H46O4
- IUPAC Name
- (1R,3aS,5aS,5bR,9R,10R,11aR)-9,10-dihydroxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-1H,2H,3H,3aH,4H,5H,5aH,5bH,6H,7H,7aH,8H,9H,10H,11H,11aH,11bH,12H,13bH-cyclopenta[a]chrysene-3a-carboxylic acid
- InChI Key
- YVFUWFRLVWFNLF-LAYMWGLGSA-N
- InChI Identifier
InChI=1S/C30H46O4/c1-17(2)18-10-13-30(25(33)34)15-14-28(6)19(23(18)30)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,18,20-24,31-32H,1,9-16H2,2-7H3,(H,33,34)/t18-,20+,21?,22?,23?,24-,27-,28+,29+,30-/m0/s1
- SMILES
[H]OC(=O)[C@]12CC[C@]([H])(C1C1=CCC3[C@@]4(C)C[C@@]([H])(O[H])[C@]([H])(O[H])C(C)(C)C4CC[C@@]3(C)[C@]1(C)CC2)C(C)=C
- Structure
Structure for Alphitolic acid
Calculated Properties
- Solubility (ALOGPS)
- 4.27e-03 g/l
- LogS (ALOGPS)
- -5.04
- LogP (ALOGPS)
- 5.67
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 2
- Polar Surface Area
- 77.76
- Refractivity
- 134.837
- Polarizability
- 54.78734479159796
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.159816461820133
- pKa (strongest acidic)
- 4.718131465363965
- Number of Rings
- 5
- Rule of Five
- No
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Triterpenoids
- Sub-class
- Miscellaneous triterpenoids
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Prenol lipids
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Triterpenoids
- Direct Parent Name
- Triterpenoids
- Alternative Parent Names
- ["1,2-diols", "18-hydroxysteroids", "Carbonyl compounds", "Carboxylic acids", "Cyclic alcohols and derivatives", "Delta-7-steroids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Oxosteroids", "Secondary alcohols"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1,2-diol", "18-hydroxysteroid", "18-oxosteroid", "Alcohol", "Aliphatic homopolycyclic compound", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Cyclic alcohol", "Delta-7-steroid", "Hydrocarbon derivative", "Hydroxysteroid", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Oxosteroid", "Secondary alcohol", "Steroid", "Triterpenoid"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (81.07042529,0.9505239889);(157.1228548,0.5996470523);(171.1385048,0.897088746);(185.1541549,0.6377077813);(219.1385048,0.6035648103);(223.169805,0.5916413702);(225.185455,0.673095839);(233.1541549,0.6717501782);(239.2011051,0.9010852651);(247.169805,0.6298022198);(251.2011051,0.5952092954);(301.2167552,0.6689655996);(317.2480553,0.8205203762);(383.2950055,1.141768102);(407.331391,4.916860198);(409.3106556,0.7112039981);(409.3470411,0.7989703774);(413.3055702,1.139260463);(423.3263056,1.267016819);(425.3419557,10.29173575);(427.2848347,0.9925150065);(427.3576057,1.581109273);(429.3004848,1.186432996);(431.3161349,2.084507526);(435.3263056,6.671702391);(439.3212202,0.7716939278);(441.3368703,0.6435990923);(445.3317849,0.6051601191);(453.3368703,21.68676188);(455.3161349,1.81529952);(471.347435,32.45380004) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (81.07042529,2.474707094);(153.0915547,1.23416264);(167.1072047,1.49318616);(171.1385048,1.914411257);(185.1541549,1.376234909);(225.185455,1.466720587);(239.2011051,1.941039378);(247.169805,1.335084648);(249.185455,1.330296993);(301.2167552,1.504754111);(315.2324052,1.178272554);(317.2480553,1.359219355);(367.2273199,1.576774669);(369.2429699,2.815733891);(371.25862,1.16587392);(383.2950055,3.013724694);(389.2691847,1.397453156);(405.3157409,1.834084156);(407.331391,10.58494127);(409.27427,2.206471084);(409.3470411,3.415271658);(413.3055702,1.844792096);(423.3263056,1.613696934);(425.3419557,10.85322881);(427.2848347,1.878278864);(427.3576057,2.048813702);(429.3004848,1.504219344);(435.3263056,10.98330199);(453.3368703,12.70383688);(455.3161349,2.667018912);(471.347435,7.284394276) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (81.07042529,6.178275372);(139.1122901,2.444589074);(159.1385048,2.086493527);(163.1122901,2.870463182);(171.1385048,2.324880005);(173.1330255,4.911453225);(177.0915547,2.755057086);(183.1385048,2.378468013);(185.1541549,2.372046874);(223.169805,2.054137762);(225.185455,2.895319005);(229.1592403,2.694324688);(239.2011051,2.384018207);(269.1905404,2.951619071);(297.2218405,4.647417353);(299.2374906,3.166389279);(309.2582261,3.494925948);(317.2480553,3.561318637);(323.2738761,2.304381637);(343.2637054,3.044707961);(351.3051762,2.366947628);(365.3208263,3.616110609);(369.2429699,2.184308647);(373.27427,2.410911051);(393.3157409,2.143741071);(405.3157409,3.212897756);(407.331391,7.904643121);(409.3470411,3.397703476);(435.3263056,2.375835261);(441.3004848,2.372952558);(455.3161349,6.493662913) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (43.01838972,0.3054702345);(71.04968984,0.3658799241);(155.1072047,0.1434205733);(183.1385048,0.1409719553);(223.169805,0.1409719553);(245.1541549,0.1219066032);(285.185455,0.1219066032);(313.2167552,0.1219066032);(365.3208263,0.1706173208);(395.331391,0.187129958);(395.331391,0.187129958);(397.27427,0.3480394794);(405.3157409,0.2382687303);(407.2950055,0.1462712508);(407.331391,6.88637163);(409.3106556,0.7710618783);(409.3106556,0.194863023);(411.3263056,0.1669081031);(421.3106556,0.18241199);(423.3263056,0.5066530283);(425.3055702,0.2297670902);(425.3419557,17.80955828);(433.3106556,1.075250112);(437.3055702,0.4812382698);(439.3212202,2.076882302);(441.3004848,0.1429842014);(443.3161349,0.1293034542);(451.3212202,7.372785457);(453.3004848,0.2588477721);(453.3004848,1.359020858);(469.3317849,57.6162014) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (41.00273965,0.2218830544);(43.01838972,0.9286513319);(44.99765427,0.3309842761);(69.03403978,0.2030892);(71.04968984,1.430980689);(155.1072047,0.2200313997);(183.1385048,0.2060137909);(223.169805,0.2060137909);(381.3157409,0.3302686327);(383.2950055,0.3966330063);(385.3106556,0.5477921379);(395.331391,0.4708605602);(395.331391,0.4708605602);(397.27427,0.6546297419);(405.3157409,0.9588987246);(407.331391,16.89189586);(409.3106556,0.8543870938);(409.3106556,0.2692225683);(421.3106556,0.6771258445);(423.3263056,2.131383451);(425.3055702,0.498462567);(425.3419557,30.13166687);(429.3004848,0.3516582001);(433.3106556,0.8719187877);(437.3055702,0.3118169796);(439.3212202,1.545750614);(443.3161349,0.2006043362);(451.3212202,9.552682243);(453.3004848,0.4124928206);(453.3004848,1.732043968);(469.3317849,25.98929689) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (43.01838972,1.977117758);(44.99765427,4.891686856);(81.07042529,1.112065266);(107.0860754,1.49079968);(153.0915547,0.9540179716);(155.1072047,1.247445688);(339.2324052,1.138076153);(343.2637054,4.00311133);(357.2793554,1.063312509);(365.3208263,1.159718997);(383.2222345,1.29162335);(383.2950055,1.080650934);(385.2378845,1.928866275);(385.3106556,1.313845129);(387.2535346,2.775279656);(397.3106556,1.222260781);(407.2950055,1.141489945);(407.2950055,4.336772491);(407.331391,9.064278018);(409.3106556,13.84416973);(409.3106556,4.107381057);(421.3106556,3.941970314);(423.3263056,1.7640553);(425.3419557,8.410419253);(435.2899201,3.602689129);(437.3055702,1.130346258);(439.2848347,1.111360097);(451.3212202,3.225142533);(453.3004848,1.766318195);(453.3004848,12.01625037);(469.3317849,1.887478976) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Jujube | Fruit, Other fruits | Publications | 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