precursor
Showing entry for Betulinic acid
Identification
- PhytoHub ID
- PHUB000163
- Name
- Betulinic acid
- Synonyms
- (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2
- Betulic acid
- Gratiolone
- Mairin
- Melaleucin
- Platanol
- Platanolic acid
- CAS Number
- Not Available
- Average Mass
- 456.711
- Monoisotopic Mass
- 456.360345406
- Chemical Formula
- C30H48O3
- IUPAC Name
- (1R,2R,5S,8R,14R,17S)-17-hydroxy-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-5-carboxylic acid
- InChI Key
- QGJZLNKBHJESQX-UOTMTCHLSA-N
- InChI Identifier
InChI=1S/C30H48O3/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/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20?,21?,22?,23-,24?,27-,28+,29+,30-/m0/s1
- SMILES
CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]34C)C12)C(O)=O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 2.04e-04 g/l
- LogS (ALOGPS)
- -6.35
- LogP (ALOGPS)
- 5.34
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 2
- Polar Surface Area
- 57.53
- Refractivity
- 132.62549999999996
- Polarizability
- 54.635514900643784
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -0.8351229684482065
- pKa (strongest acidic)
- 4.748313577998887
Taxonomy
- Family
- Terpenoids
- Class
- Triterpenoids
- Sub-class
- Miscellaneous triterpenoids
Spectra
No spectra information available
Food Sources
Name | Group | |||
---|---|---|---|---|
Common oregano | Herbs and Spices | Publications | Show | |
Jujube | Fruit, Other fruits | Publications | Show |
Metabolism
No metabolism information available