Amyrin-(beta)
precursor
Showing entry for Amyrin-(beta)
Identification
- PhytoHub ID
- PHUB002077
- Name
- Amyrin-(beta)
- Systematic Name
- Not Available
- Synonyms
- (3β)-olean-12-en-3-ol
- 3β-hydroxyolean-12-ene
- amyrin
- beta-Amyrenol
- beta-Amyrin
- CAS Number
- 559-70-6
- Average Mass
- 426.729
- Monoisotopic Mass
- 426.38616623
- Chemical Formula
- C30H50O
- IUPAC Name
- (3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-ol
- InChI Key
- JFSHUTJDVKUMTJ-QHPUVITPSA-N
- InChI Identifier
InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,21-24,31H,10-19H2,1-8H3/t21-,22-,23+,24-,27+,28-,29+,30+/m0/s1
- SMILES
[H][C@@]12CC(C)(C)CC[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C
- Structure
Structure for Amyrin-(beta)
Calculated Properties
- Solubility (ALOGPS)
- 7.15e-05 g/l
- LogS (ALOGPS)
- -6.78
- LogP (ALOGPS)
- 7.53
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 0
- Polar Surface Area
- 20.23
- Refractivity
- 131.90730000000002
- Polarizability
- 53.86041314736705
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -0.8351218782716128
- pKa (strongest acidic)
- 19.489433291560097
- Number of Rings
- 5
- Rule of Five
- No
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
- ChEBI
- 10352
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
- ["Cyclic alcohols and derivatives", "Hydrocarbon derivatives", "Secondary alcohols"]
- External Descriptor Annotations
- ["Lupane triterpenoids", "Oleanane triterpenoids", "Oleananes", "pentacyclic triterpenoid", "secondary alcohol"]
- Substituent Names
- ["Alcohol", "Aliphatic homopolycyclic compound", "Cyclic alcohol", "Hydrocarbon derivative", "Organic oxygen compound", "Organooxygen compound", "Secondary alcohol", "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 | (71.08607535,1.024974844);(85.10172542,0.81068254);(123.1173755,0.7459354548);(125.1330255,0.8455655358);(137.1330255,0.7516878404);(139.1486756,1.207500637);(151.1486756,0.7459354548);(153.1643257,0.8455655358);(191.1799757,1.078365863);(193.1956258,0.7079854899);(205.1956258,1.288910325);(217.1956258,0.7721593699);(219.2112759,0.9667108381);(257.2269259,0.7459354548);(259.242576,0.8119435401);(271.242576,0.7516878404);(273.2582261,1.207500637);(285.2582261,0.7459354548);(287.2738761,0.8119435401);(289.2531407,0.6773475861);(327.3051762,0.7865827778);(339.3051762,0.7693189603);(353.3208263,0.7052042785);(357.3157409,0.6773475861);(393.3521264,0.9370203223);(395.3677765,0.7601975883);(397.3834266,1.29910674);(409.3834266,38.65503922);(411.3626911,1.186168297);(411.3626911,0.7863542398);(427.3939913,35.89338621) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (71.08607535,2.095749444);(83.08607535,2.15039909);(123.1173755,2.360747392);(125.1330255,1.957781615);(137.1330255,2.597607714);(139.1486756,2.419420887);(151.1486756,2.360747392);(153.1643257,1.957781615);(189.1643257,3.436208817);(191.1799757,2.228509521);(203.1799757,2.851888057);(205.1956258,3.034336068);(217.1956258,2.517328417);(219.2112759,2.476142144);(257.2269259,2.360747392);(259.242576,1.890146028);(271.242576,2.597607714);(273.2582261,2.419420887);(285.2582261,2.360747392);(287.2738761,1.890146028);(325.2895262,2.864790739);(327.3051762,2.875591452);(339.3051762,2.806688164);(341.3208263,2.34659871);(351.3051762,2.193804724);(353.3208263,5.576741261);(355.3364764,2.77480019);(397.3834266,1.928361317);(409.3834266,15.71559402);(411.3626911,2.138270852);(427.3939913,10.81529496) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (67.05477522,4.008495623);(83.08607535,2.552750271);(121.1017254,2.139050123);(123.1173755,3.85006775);(125.1330255,2.261149036);(137.1330255,3.112416534);(149.1330255,3.938004232);(151.1486756,3.85006775);(153.1643257,2.261149036);(189.1643257,3.592147585);(191.1799757,3.263196645);(203.1799757,2.761880767);(205.1956258,3.197827694);(215.1799757,2.014175859);(217.1956258,3.764091937);(219.2112759,2.844830639);(257.2269259,3.85006775);(259.242576,1.879650996);(271.242576,3.112416534);(285.2582261,3.85006775);(325.2895262,3.770531143);(327.3051762,2.183964171);(339.3051762,4.546306352);(351.3051762,3.224178618);(353.3208263,5.569119439);(355.3364764,2.228946328);(381.3521264,2.377538317);(393.3521264,2.457347946);(395.3677765,2.701238105);(397.3834266,4.096490065);(411.3626911,4.740835004) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (17.00273965,0.2037281953);(27.0234751,0.0986396035);(55.05477522,0.1681857577);(83.08607535,0.1676774075);(123.1173755,0.1681857577);(139.1122901,0.1681857577);(151.1486756,0.1681857577);(167.1435902,0.1681857577);(207.1748904,0.1681857577);(217.1956258,0.1868222058);(257.2269259,0.1681857577);(273.2218405,0.1681857577);(285.2582261,0.1681857577);(301.2531407,0.1681857577);(325.2895262,0.0788839961);(341.2844408,0.1681857577);(369.3157409,0.1681857577);(369.3157409,0.1681857577);(381.3521264,0.0908627152);(383.331391,0.0793368101);(391.3364764,0.1398678621);(391.3364764,0.0961161797);(393.3521264,0.2287089236);(395.3677765,1.065195169);(397.3470411,0.4280343315);(397.3470411,0.3945300027);(399.3626911,0.1135813985);(407.3677765,13.84362605);(409.3470411,1.21886093);(409.3470411,0.3628700918);(425.3783412,79.01624328) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (17.00273965,0.4543861627);(55.05477522,0.3172169679);(71.04968984,0.2996379399);(83.08607535,0.3165101455);(99.08098997,0.1909876719);(123.1173755,0.3172169679);(139.1122901,0.3172169679);(151.1486756,0.3172169679);(167.1435902,0.3172169679);(207.1748904,0.3172169679);(217.1956258,0.3759332049);(257.2269259,0.3172169679);(273.2218405,0.3172169679);(285.2582261,0.3172169679);(301.2531407,0.3172169679);(325.2895262,0.2736323402);(341.2844408,0.3172169679);(353.3208263,0.2635706309);(369.3157409,0.3172169679);(369.3157409,0.3172169679);(381.3521264,0.1986584816);(391.3364764,0.2115757205);(395.331391,0.2123265455);(395.3677765,1.008958933);(397.3470411,0.5826316084);(397.3470411,0.4170211007);(399.3626911,0.2314958405);(407.3677765,25.82337895);(409.3470411,1.707779018);(409.3470411,1.296588562);(425.3783412,62.01110656) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,1.274845122);(43.01838972,3.690330294);(71.04968984,1.301250128);(99.08098997,1.358021211);(167.1435902,1.228880176);(207.1748904,1.228880176);(217.1956258,1.389555325);(257.2269259,1.228880176);(273.2218405,1.228880176);(285.2582261,1.228880176);(301.2531407,1.228880176);(325.2895262,2.195366227);(337.2895262,1.595608373);(339.3051762,1.946485519);(341.2844408,1.228880176);(353.2844408,1.36436515);(379.3364764,1.825172708);(381.3521264,1.261042424);(391.3364764,2.179055584);(391.3364764,1.465442472);(393.3157409,16.07532096);(393.3521264,4.338553157);(395.331391,1.599734422);(395.331391,2.368844828);(395.3677765,4.481711084);(397.3470411,3.151516849);(397.3470411,2.947400334);(407.3677765,1.692279969);(409.3470411,13.20122848);(409.3470411,13.63223016);(425.3783412,5.062477976) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Common oregano | Herbs and Spices | 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