Alphitolic acid
precursor
Showing entry for Alphitolic acid
Identification
- PhytoHub ID
- PHUB000156
- Name
- Alphitolic acid
- 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,2S,5S,8R,14R,16R,17R)-16,17-dihydroxy-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicos-10-ene-5-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
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
- 54.83201928199969
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.1598164618201325
- pKa (strongest acidic)
- 4.718131465363965
External Links
- PubChem
- 470606
Taxonomy
- Family
- Terpenoids
- Class
- Triterpenoids
- Sub-class
- Miscellaneous triterpenoids
Spectra
No spectra information available
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Jujube | Fruit, Other fruits | Publications | Show |
Metabolism
No metabolism information available
Alphitolic acid