Identification

PhytoHub ID
PHUB000183
Name
Oleanonic acid
Synonyms
Not Available
CAS Number
Not Available
Average Mass
454.695
Monoisotopic Mass
454.344695341
Chemical Formula
C30H46O3
IUPAC Name
(4aS,6aS,6bR,8aR,12aR,12bR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,7,8,8a,11,12,12b,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
InChI Key
FMIMFCRXYXVFTA-FUAOEXFOSA-N
InChI Identifier
InChI=1S/C30H46O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-22H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,27-,28+,29+,30-/m0/s1
SMILES
CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
5.32e-04 g/l
LogS (ALOGPS)
-5.93
LogP (ALOGPS)
7.15
Hydrogen Acceptors
3
Hydrogen Donors
1
Rotatable Bond Count
1
Polar Surface Area
54.37
Refractivity
132.80219999999997
Polarizability
54.295888283129734
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-7.4708850131332944
pKa (strongest acidic)
4.744259192580446
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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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