Structure Database (LMSD)

H HO H H OH O
Common Name
3-Epikatonic acid
Systematic Name
(20R)-3β-Hydroxyolean-12-en-29-oic acid
Synonyms
LM ID
LMPR0106150019
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)
JZFSMVXQUWRSIW-FWXFQHTDSA-N
InChi (Click to copy)
InChI=1S/C30H48O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31)9-8-19-20-18-27(4,24(32)33)15-14-26(20,3)16-17-29(19,30)6/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,26+,27+,28-,29+,30+/m0/s1
SMILES (Click to copy)
C1[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC=C2[C@@]3(C)CC[C@]3(C)[C@@]2([H])C[C@](C)(C(=O)O)CC3)C(C)(C)[C@@H](O)C1

References

Other Databases

HMDB ID
HMDB0034655
CHEBI ID
186795
PubChem CID
10434225

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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