Structure Database (LMSD)

Common Name
Gypsogenic acid
Systematic Name
3β-hydroxyolean-12-ene-23,28-dioic acid
Synonyms
LM ID
LMPR0106150032
Formula
C30H46O5
Exact Mass
Calculate m/z
486.334525
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)
PAIBKVQNJKUVCE-JUENUIDLSA-N
InChi (Click to copy)
InChI=1S/C30H46O5/c1-25(2)13-15-30(24(34)35)16-14-27(4)18(19(30)17-25)7-8-20-26(3)11-10-22(31)29(6,23(32)33)21(26)9-12-28(20,27)5/h7,19-22,31H,8-17H2,1-6H3,(H,32,33)(H,34,35)/t19-,20+,21+,22-,26+,27+,28+,29-,30-/m0/s1
SMILES (Click to copy)
OC([C@]12CCC(C[C@@]1([H])C1[C@@](C)(CC2)[C@@]2(C)[C@]([H])(CC=1)[C@]1(C)[C@@]([H])(CC2)[C@@](C(=O)O)(C)[C@@H](O)CC1)(C)C)=O

References

Other Databases

CHEBI ID
71531
PubChem CID
15560324
Cayman ID
36025

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 5
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 501.79
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 6.58
Molar Refractivity 135.16

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Created at
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Updated at
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