Structure Database (LMSD)

Common Name
Maprounic acid
Systematic Name
3β-Hydroxyurs-12-en-29-oic acid
Synonyms
LM ID
LMPR0106180013
Formula
C30H48O3
Exact Mass
Calculate m/z
456.360345
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C30 isoprenoids (triterpenes) [PR0106]
Taraxastane, ursane and bauerane triterpenoids [PR010618]

String Representations

InChiKey (Click to copy)
BHHPRAFMEFGOLZ-QVUWEPBXSA-N
InChi (Click to copy)
InChI=1S/C30H48O3/c1-25(2)16-17-30(24(32)33)15-10-21-28(6)12-8-19-26(3,4)23(31)11-14-27(19,5)20(28)9-13-29(21,7)22(30)18-25/h10,19-20,22-23,31H,8-9,11-18H2,1-7H3,(H,32,33)/t19-,20+,22-,23-,27-,28+,29+,30+/m0/s1
SMILES (Click to copy)
CC1([C@]2([H])CC[C@@]3(C)C4=CC[C@@]5(C(O)=O)CCC(C[C@@]5([H])[C@]4(C)CC[C@]3([H])[C@@]2(C)CC[C@@H]1O)(C)C)C

Other Databases

CHEBI ID
73107
PubChem CID
161527

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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