Structure Database (LMSD)

Common Name
oleanolic acid
Systematic Name
3β-hydroxyolean-12-en-28-oic acid
Synonyms
  • Astrantiagenin C
  • Caryophyllin
  • Giganteumgenin C
  • Oleanic acid
  • Virgaureagenin B
LM ID
LMPR0106150004
Status
Active
Exact Mass
Calculate m/z
456.360345
Formula



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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)
MIJYXULNPSFWEK-GTOFXWBISA-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/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1
SMILES (Click to copy)
[C@@]12([C@]3(C)CC[C@]4(C(=O)O)[C@@]([H])(CC(C)(C)CC4)C3=CC[C@]1([H])[C@]1(C)[C@]([H])(C(C)(C)[C@@H](O)CC1)CC2)C

References

Other Databases

Wikipedia
KEGG ID
HMDB ID
CHEBI ID
PubChem CID
Cayman ID

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 5
Aromatic Rings 0
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 7.52
Molar Refractivity 133.19

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Created at
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Updated at
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