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
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Taxonomy

Family
Terpenoids
Class
Triterpenoids
Sub-class
Miscellaneous triterpenoids

Spectra

No spectra information available

Food Sources

NameGroup
JujubeFruit, Other fruits PublicationsShow

Metabolism

No metabolism information available

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