Structure Database (LMSD)

Common Name
delta-Oleanolic acid
Systematic Name
Olean-13(18)-en-28-oic acid
Synonyms
LM ID
LMPR0106150059
Status
Active
Exact Mass
Calculate m/z
456.360345
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
URJXGGPELKALMS-HLYSYWIOSA-N
InChi (Click to copy)
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/h21-23,31H,8-18H2,1-7H3,(H,32,33)/t21-,22+,23-,27-,28+,29+,30-/m0/s1
SMILES (Click to copy)
[C@@]12([C@]3(C)CC[C@]4(C(=O)O)C(CC(C)(C)CC4)=C3CC[C@]1([H])[C@]1(C)[C@]([H])(C(C)(C)[C@@H](O)CC1)CC2)C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Olea europaea (#4146)
Magnoliopsida (#3398)
New triterpenes from the leaves of Olea europaea,
Phytochemistry, 1974

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 5
Aromatic Rings
Rotatable Bonds 1
Van der Waals Molecular Volume 486.85
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 7.66
Molar Refractivity 133.26

Admin

Created at
18th Feb 2022
Updated at
18th Feb 2022