Structure Database (LMSD)

Systematic Name
3β-Hydroxy-19-oxochol-5-en-24-oic Acid
Synonyms
LM ID
LMST04010335
Formula
C24H36O4
Exact Mass
Calculate m/z
388.26136
Sum Composition
ST 24:3;O4
Status
Curated
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)
LDVGGKDOHKNQPP-PABOKLNHSA-N
InChi (Click to copy)
InChI=1S/C24H36O4/c1-15(3-8-22(27)28)19-6-7-20-18-5-4-16-13-17(26)9-12-24(16,14-25)21(18)10-11-23(19,20)2/h4,14-15,17-21,26H,3,5-13H2,1-2H3,(H,27,28)/t15-,17+,18+,19-,20+,21+,23-,24-/m1/s1
SMILES (Click to copy)
C1[C@]2(C=O)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])CC=C2C[C@@H](O)C1

Other Databases

CHEBI ID
178710
LIPIDBANK ID
BBA0619
PubChem CID
5284082

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 401.56
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 4.89
Molar Refractivity 108.14

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Updated at
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