Structure Database (LMSD)

Common Name
chola-4,6-dien-24-oic acid
Systematic Name
chola-4,6-dien-24-oic acid
Synonyms
LM ID
LMST04010442
Formula
C24H36O2
Exact Mass
Calculate m/z
356.27153
Sum Composition
ST 24:3;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Bile acids and derivatives [ST04]
C24 bile acids, alcohols, and derivatives [ST0401]

String Representations

InChiKey (Click to copy)
GEVCCQBVZLDDJV-HGZXIFPPSA-N
InChi (Click to copy)
InChI=1S/C24H36O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h6,8-9,16,18-21H,4-5,7,10-15H2,1-3H3,(H,25,26)/t16-,18+,19-,20+,21+,23+,24-/m1/s1
SMILES (Click to copy)
C1CCC=C2C=C[C@]3([H])[C@@]([H])([C@]21C)CC[C@]1(C)[C@@]([H])([C@H](C)CCC(O)=O)CC[C@]13[H]

Other Databases

CHEBI ID
49277
PubChem CID
24798708

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 383.98
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 6.23
Molar Refractivity 105.75

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Created at
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Updated at
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