Structure Database (LMSD)

OH O H H HO H
Common Name
3-Epioleanolic acid
Systematic Name
(20R)-3α-Hydroxyolean-12-en-28-oic acid
Synonyms
LM ID
LMPR0106150020
Formula
C30H48O3
Exact Mass
Calculate m/z
456.360345
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C30 isoprenoids (triterpenes) [PR0106]
Oleanane triterpenoids [PR010615]

String Representations

InChiKey (Click to copy)
MIJYXULNPSFWEK-KDQGZELNSA-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([H])C(C)(C)[C@H](O)CC[C@]1(C)[C@@]1([H])CC=C3[C@@](C)(CC[C@@]4(C(=O)O)CCC(C)(C)C[C@@]34[H])[C@]1(C)CC2

References

Other Databases

HMDB ID
HMDB0036962
CHEBI ID
68103
PubChem CID
11869658

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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