Structure Database (LMSD)

H O O HO O H H
Common Name
3,21-dioxoolean-18-en-28-oic acid
Systematic Name
3,21-dioxoolean-18-en-28-oic acid
Synonyms
LM ID
LMPR0106150018
Formula
C30H44O4
Exact Mass
Calculate m/z
468.32396
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)
RKRGWMZAXCZBPG-AECKPYPVSA-N
InChi (Click to copy)
InChI=1S/C30H44O4/c1-25(2)16-19-18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-29(21,7)28(18,6)14-15-30(19,24(33)34)17-23(25)32/h16,18,20-21H,8-15,17H2,1-7H3,(H,33,34)/t18-,20+,21-,27+,28-,29-,30-/m1/s1
SMILES (Click to copy)
CC1(C=C2[C@](C(=O)O)(CC1=O)CC[C@@]1(C)[C@@]3(C)[C@]([H])(CC[C@@]12[H])[C@]1(C)[C@@]([H])(CC3)C(C(=O)CC1)(C)C)C

References

Other Databases

CHEBI ID
65798
PubChem CID
70697741

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 5
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 490.36
Topological Polar Surface Area 71.44
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 6.62
Molar Refractivity 132.07

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Created at
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Updated at
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