Structure Database (LMSD)

H OH O H O H
Common Name
Moronic acid
Systematic Name
3-oxoolean-18-en-28-oic acid
Synonyms
LM ID
LMPR0106150002
Formula
C30H46O3
Exact Mass
Calculate m/z
454.344695
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)
UMYJVVZWBKIXQQ-QALSDZMNSA-N
InChi (Click to copy)
InChI=1S/C30H46O3/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/h18-19,21-22H,8-17H2,1-7H3,(H,32,33)/t19-,21+,22-,27+,28-,29-,30+/m1/s1
SMILES (Click to copy)
C1CC(=O)C(C)(C)[C@]2([H])CC[C@@]3(C)[C@@]4(C)[C@@]([H])(C5[C@](C(=O)O)(CCC(C)(C)C=5)CC4)CC[C@]3([H])[C@@]12C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Ozoroa mucronata (#1158814)
Magnoliopsida (#3398)
Moronic acid, a simple triterpenoid keto acid with antimicrobial activity isolated from Ozoroa mucronata.,
Planta Med, 1979
Pubmed ID: 538108

Other Databases

Wikipedia
Moronic_acid
CHEBI ID
30815
PubChem CID
489941

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 5
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 484.21
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 7.44
Molar Refractivity 131.68

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Created at
-
Updated at
4th Apr 2024