Uvaol
precursor
Showing entry for Uvaol
Identification
- PhytoHub ID
- PHUB000194
- Name
- Uvaol
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 442.728
- Monoisotopic Mass
- 442.38108085
- Chemical Formula
- C30H50O2
- IUPAC Name
- (3S,6aR,6bS,8aS,11R,12S,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-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
- XUARCIYIVXVTAE-CXNZXGKSSA-N
- InChI Identifier
InChI=1S/C30H50O2/c1-19-10-15-30(18-31)17-16-28(6)21(25(30)20(19)2)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h8,19-20,22-25,31-32H,9-18H2,1-7H3/t19-,20+,22?,23?,24+,25?,27+,28-,29-,30-/m1/s1
- SMILES
C[C@@H]1CC[C@]2(CO)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]34C)C2[C@H]1C
- Structure
Structure for Uvaol
Calculated Properties
- Solubility (ALOGPS)
- 2.72e-04 g/l
- LogS (ALOGPS)
- -6.21
- LogP (ALOGPS)
- 6.13
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 1
- Polar Surface Area
- 40.46
- Refractivity
- 133.75549999999998
- Polarizability
- 54.580566583818246
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -0.6357052290198816
- pKa (strongest acidic)
- 18.953297110466607
- Number of Rings
- 5
- Rule of Five
- No
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 67894
- PubChem
- 92802
- MetaboLights
- MTBLC67894
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", "Primary alcohols", "Secondary alcohols"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Alcohol", "Aliphatic homopolycyclic compound", "Cyclic alcohol", "Hydrocarbon derivative", "Organic oxygen compound", "Organooxygen compound", "Primary alcohol", "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 | (71.08552677,0.6635536638);(153.1273916,0.4733249981);(155.1430416,0.9648016468);(169.1586917,0.6633193397);(207.1743418,0.5851280278);(209.1899918,0.5408082181);(221.1899918,0.7213313153);(223.2056419,0.5031335007);(235.2056419,0.666890391);(275.236942,0.6633193397);(287.236942,0.4733249981);(289.2525921,0.9648016468);(393.3515779,0.5063349917);(399.325757,0.4894968016);(401.3414071,0.6105228304);(407.3672279,12.88108356);(411.3621425,0.7171839975);(413.3414071,0.543258506);(413.3777926,0.7978623972);(415.3570572,0.9188648793);(425.3777926,34.74046508);(427.3570572,1.213382856);(443.3883573,19.01885592) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (55.05422664,1.054641064);(69.06987671,0.8776215766);(71.08552677,1.024609236);(83.08552677,1.552697936);(135.1168269,0.8452676132);(141.1273916,0.9169675);(149.132477,0.8478480567);(153.1273916,0.8340686604);(155.1430416,1.224015873);(169.1586917,0.9601298073);(221.1899918,0.965102494);(233.1899918,1.042389356);(235.2056419,0.8128921666);(255.2107273,0.8478480567);(269.2263773,0.8452676132);(275.236942,0.9601298073);(283.2420274,1.283499849);(287.236942,0.8340686604);(289.2525921,1.224015873);(301.2525921,1.03455201);(303.2682422,0.8861124741);(341.2838922,0.9980423733);(351.3046277,1.461630809);(355.2995423,0.8717026091);(369.3151924,1.580861134);(387.325757,0.8155573846);(407.3672279,9.799990665);(415.3570572,0.9954280457);(425.3777926,12.93675874);(427.3570572,1.356904409);(443.3883573,3.518176748) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (55.05422664,2.834104041);(81.06987671,1.372954675);(83.08552677,1.257183567);(137.132477,1.32353666);(147.1168269,1.556202493);(149.132477,1.415213686);(151.148127,1.509072813);(187.148127,1.585210577);(189.1637771,1.425925635);(191.1794272,1.266210381);(203.1794272,1.193560696);(215.1794272,1.550763592);(217.1950772,1.470551216);(255.2107273,1.415213686);(257.2263773,1.509072813);(271.2420274,1.32353666);(283.2420274,1.753810097);(285.2576775,1.503935707);(301.2525921,1.150699939);(323.2733275,1.164673991);(351.3046277,1.211956067);(353.3202777,1.199840077);(355.2995423,1.378079446);(367.2995423,1.066332842);(369.3151924,1.742756294);(393.3515779,1.150314668);(395.3672279,2.02599162);(397.3464925,1.311072012);(413.3414071,1.623330871);(415.3570572,1.472291925);(427.3570572,2.979437676) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (393.352675,3.433026227);(405.352675,2.705755997);(411.3632397,7.832436488);(423.3632397,18.66776859);(425.3425043,1.112542424);(441.3738044,58.10798303) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (393.352675,12.11062098);(395.3683251,4.975313378);(409.3475896,1.920706026);(411.3632397,16.38912663);(423.3632397,20.71222041);(441.3738044,28.34331854) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (29.00328823,0.984545786);(41.03967374,0.7303292199);(43.0189383,1.869687077);(71.05023842,0.7775457997);(99.08153855,0.6527503467);(109.102274,1.018656018);(139.1128387,0.9619948904);(167.1441388,0.7238754533);(207.1754389,0.7262650332);(273.2223891,0.7238754533);(325.2900748,0.7939188372);(327.2693393,0.7678428941);(355.3006394,1.536296018);(369.3162895,0.7536070748);(381.352675,4.044746654);(383.3319396,1.89224799);(385.3112041,0.8150813042);(393.3162895,3.597958199);(393.352675,4.499848084);(395.3319396,17.69232178);(395.3683251,0.9858463578);(397.3475896,8.185862453);(407.3319396,2.126421333);(409.3475896,2.510741);(411.3268542,1.995559189);(411.3632397,8.252923461);(413.3425043,1.532348728);(413.3788898,1.258013213);(423.3632397,0.919941786);(425.3425043,5.611503748);(441.3738044,0.9879868677) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Common oregano | Herbs and Spices | Publications | Show | |
| Olive oil | Fats and oils | Publications | Show | |
| White sage (Salvia apiana) | 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