Betulonic acid
precursor
Showing entry for Betulonic acid
Identification
- PhytoHub ID
- PHUB000164
- Name
- Betulonic acid
- Systematic Name
- Not Available
- Synonyms
- (1R,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a
- CAS Number
- Not Available
- Average Mass
- 454.695
- Monoisotopic Mass
- 454.344695341
- Chemical Formula
- C30H46O3
- IUPAC Name
- (1R,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-(prop-1-en-2-yl)-icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
- InChI Key
- SLJTWDNVZKIDAU-FLPHSFLBSA-N
- InChI Identifier
InChI=1S/C30H46O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-22,24H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,24+,27-,28+,29+,30?/m0/s1
- SMILES
[H]OC(=O)C12CC[C@@]([H])(C(C)=C)[C@]1([H])[C@@]1([H])CC[C@]3([H])[C@@]4(C)CCC(=O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC2
- Structure
Structure for Betulonic acid
Calculated Properties
- Solubility (ALOGPS)
- 1.39e-04 g/l
- LogS (ALOGPS)
- -6.51
- LogP (ALOGPS)
- 5.81
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 2
- Polar Surface Area
- 54.37
- Refractivity
- 131.80319999999998
- Polarizability
- 53.89562426355228
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -7.470884964482933
- pKa (strongest acidic)
- 4.748312444687208
- 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
- ["18-hydroxysteroids", "Carboxylic acids", "Cyclic ketones", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Oxosteroids"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["18-hydroxysteroid", "18-oxosteroid", "Aliphatic homopolycyclic compound", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Cyclic ketone", "Hydrocarbon derivative", "Hydroxysteroid", "Ketone", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Oxosteroid", "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 | (69.07042529,0.7198542353);(139.1122901,0.6473588913);(153.1279402,0.9415870864);(167.1072047,0.6901478369);(167.1435902,0.656626212);(207.1748904,0.656626212);(221.1905404,0.9415870864);(235.169805,0.7325112339);(235.2061905,0.656626212);(275.2374906,0.656626212);(289.2531407,0.9415870864);(303.2324052,0.7325112339);(367.3000909,1.571692099);(383.2950055,0.6990859053);(385.3106556,0.7058167417);(387.2899201,0.6750761471);(391.3364764,0.9676132673);(397.3106556,0.7540874508);(407.331391,1.924365587);(409.3470411,13.85891785);(411.2899201,1.53989442);(411.3263056,0.6579360692);(411.3626911,2.222117404);(413.3055702,1.200901407);(413.3419557,0.708917102);(415.3212202,2.726985859);(419.331391,2.87064037);(437.3419557,17.90553974);(439.3212202,1.580166388);(439.3212202,0.7777080087);(455.3525204,37.67888865) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (81.07042529,1.889376173);(137.09664,1.64688331);(151.1122901,1.623100882);(153.1279402,2.017644908);(167.1435902,1.695606619);(205.1592403,1.795799984);(207.1748904,1.695606619);(219.1748904,1.623100882);(221.1905404,2.017644908);(235.2061905,1.695606619);(275.2374906,1.695606619);(289.2531407,2.017644908);(301.2531407,1.670720424);(339.3051762,2.734196162);(367.3000909,4.496165719);(381.2793554,2.098653619);(383.2950055,2.39459262);(391.3364764,3.428597537);(393.2793554,2.769291775);(393.3521264,1.778008117);(399.3263056,1.654166067);(407.331391,2.904544145);(409.3470411,16.16272533);(411.2899201,3.18854954);(411.3626911,4.984374723);(415.3212202,1.814772597);(419.331391,2.354602076);(425.3419557,1.642766203);(437.3419557,10.98637291);(439.3212202,2.80731721);(455.3525204,8.715960802) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (67.05477522,4.652660419);(81.07042529,4.027973353);(121.1017254,2.302741507);(163.1122901,2.705499443);(167.1435902,2.394731508);(205.1592403,2.930985702);(207.1748904,2.394731508);(231.1748904,4.655678877);(235.2061905,2.394731508);(245.1541549,2.596018266);(271.2061905,4.655678877);(275.2374906,2.394731508);(283.242576,3.923774345);(285.185455,2.596018266);(297.2218405,3.003990981);(299.2374906,4.758138065);(311.2738761,2.716833118);(313.2167552,2.596018266);(335.2374906,2.299051273);(339.3051762,4.43856066);(363.2687907,3.636832904);(381.2793554,4.346078096);(383.25862,2.479623254);(393.3521264,4.372386381);(397.27427,2.300124231);(407.331391,2.316430888);(407.331391,3.167444838);(409.3106556,2.455321684);(427.3212202,2.287528626);(439.3212202,4.834142469);(439.3212202,3.36553918) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (44.99765427,0.1293604116);(69.03403978,0.0780128179);(137.09664,0.157621392);(165.1279402,0.157621392);(179.1072047,0.1312959486);(205.1592403,0.157621392);(219.1385048,0.1312959486);(233.1905404,0.157621392);(247.169805,0.1312959486);(273.2218405,0.157621392);(287.2011051,0.1312959486);(315.2324052,0.1312959486);(367.3364764,0.1141111425);(383.2950055,0.204395879);(391.3364764,0.135909135);(393.3157409,0.52380991);(393.3157409,0.1369428944);(405.3157409,0.195922164);(407.331391,0.6001632628);(409.3106556,0.0721676451);(409.3470411,25.65304888);(411.3263056,0.2542410713);(413.3055702,0.1217740023);(421.3106556,0.1459695819);(423.3263056,0.1594388362);(425.3055702,0.2705795592);(425.3055702,0.2513114003);(435.3263056,3.853653034);(437.3055702,1.351437731);(437.3055702,0.4821315392);(453.3368703,63.8210324) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (44.99765427,0.379562698);(55.01838972,0.2482383137);(67.05477522,0.2005113449);(69.03403978,0.4883463088);(85.06533991,0.1533604203);(137.09664,0.2618739033);(165.1279402,0.2618739033);(205.1592403,0.2618739033);(219.1385048,0.1511377206);(233.1905404,0.2618739033);(273.2218405,0.2618739033);(315.2324052,0.1511377206);(365.2844408,0.1793393657);(367.3000909,0.818076227);(369.3157409,1.00569739);(381.3157409,0.3328893889);(391.3364764,0.7998532983);(393.3157409,2.89008696);(393.3157409,0.5007273398);(405.3157409,0.7739129639);(407.331391,2.672908407);(409.3470411,47.51067853);(413.3055702,0.5097662312);(423.2899201,0.1697247533);(423.2899201,0.1512443885);(425.3055702,0.3024219609);(425.3055702,0.3291967951);(435.3263056,3.440337668);(437.3055702,1.266556372);(437.3055702,1.218332475);(453.3368703,32.04658545) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,8.157956888);(44.99765427,4.295498072);(53.00273965,2.379440009);(55.01838972,2.048176493);(67.01838972,1.268370523);(67.05477522,1.02861153);(69.03403978,7.459888676);(83.04968984,2.11020596);(85.06533991,1.033360548);(97.06533991,1.192083245);(367.3000909,2.111426955);(369.3157409,1.388557202);(381.3157409,2.063855402);(391.3000909,1.699599188);(393.3157409,3.989868713);(393.3157409,14.80487269);(405.3157409,2.32274418);(407.331391,1.90258459);(409.27427,1.096921574);(409.3470411,8.017554123);(419.2950055,1.660659348);(421.27427,1.020978167);(421.3106556,1.039927928);(423.2899201,1.4603971);(423.3263056,3.58218479);(425.3055702,1.036293072);(435.3263056,4.264428247);(437.3055702,9.03351499);(437.3055702,3.857172452);(437.3055702,1.058325498);(453.3368703,1.614541847) |
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