Structure Database (LMSD)

Systematic Name
(22E)-1α,3β-Dihydroxychola-5,16,22-trien-24-oic Acid
Synonyms
LM ID
LMST04010342
Formula
C24H34O4
Exact Mass
Calculate m/z
386.24571
Sum Composition
ST 24:4;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)
QKMUYLAFPCTBBC-GYMAPVEQSA-N
InChi (Click to copy)
InChI=1S/C24H34O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)13-21(26)24(15,3)20(17)10-11-23(18,19)2/h4-5,7,9,14,16-17,19-21,25-26H,6,8,10-13H2,1-3H3,(H,27,28)/b9-4+/t14-,16-,17+,19+,20+,21+,23-,24+/m1/s1
SMILES (Click to copy)
[C@@H]1(O)[C@]2(C)[C@@]3([H])CC[C@]4(C)C([C@]([H])(C)/C=C/C(O)=O)=CC[C@@]4([H])[C@]3([H])CC=C2C[C@@H](O)C1

Other Databases

CHEBI ID
173185
LIPIDBANK ID
BBA0626
PubChem CID
5284089

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 4
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 398.92
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 4.67
Molar Refractivity 109.53

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Created at
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Updated at
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