Identification

PhytoHub ID
PHUB000181
Name
Oleanolic acid
Synonyms
Not Available
CAS Number
Not Available
Average Mass
456.711
Monoisotopic Mass
456.360345406
Chemical Formula
C30H48O3
IUPAC Name
oleanolic acid
InChI Key
MIJYXULNPSFWEK-GTOFXWBISA-N
InChI Identifier
InChI=1S/C30H48O3/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/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1
SMILES
CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
8.17e-04 g/l
LogS (ALOGPS)
-5.75
LogP (ALOGPS)
7.09
Hydrogen Acceptors
3
Hydrogen Donors
2
Rotatable Bond Count
1
Polar Surface Area
57.53
Refractivity
133.62449999999998
Polarizability
54.867786088496075
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-0.835123022210091
pKa (strongest acidic)
4.744260336518661
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Taxonomy

Family
Terpenoids
Class
Triterpenoids
Sub-class
Miscellaneous triterpenoids

Spectra

Record IDSourceDescriptionView
BML00591MassBankLC-ESI-QTOF Spectrum - 10 ev, unspecifiedView Spectra
BML00596MassBankLC-ESI-QTOF Spectrum - 20 ev, unspecifiedView Spectra
BML00601MassBankLC-ESI-QTOF Spectrum - 40 ev, unspecifiedView Spectra
BML81845MassBankLC-ESI-QTOF Spectrum - -, unspecifiedView Spectra
BML81846MassBankLC-ESI-QTOF Spectrum - -, unspecifiedView Spectra
BML82315MassBankLC-ESI-QTOF Spectrum - -, unspecifiedView Spectra
BML82316MassBankLC-ESI-QTOF Spectrum - -, unspecifiedView Spectra
TY000153MassBankLC-ESI-ITTOF Spectrum - -, unspecifiedView Spectra

Food Sources

NameGroup
JujubeFruit, Other fruits PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Oleanolic acid Oleanolic acid (Hydroxyl-)Not AvailableNot AvailableC30H48O4472.7111727 Publications
Oleanolic acid Oleanolic acid (Dihydroxyl-)Not AvailableNot AvailableC30H48O5488.7104778 Publications
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