Structure Database (LMSD)

Systematic Name
7b-Hydroxy-3-oxo-5b-cholan-24-oate
Synonyms
LM ID
LMST04070028
Formula
C25H40O4
Exact Mass
Calculate m/z
404.29266
Sum Composition
ST 25:2;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]
C25 bile acids, alcohols, and derivatives [ST0407]

String Representations

InChiKey (Click to copy)
XHRLTYUHWGHDCJ-JFRFJXPMSA-N
InChi (Click to copy)
InChI=1S/C25H40O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-16,18-21,23,27H,5-14H2,1-4H3/t15-,16+,18-,19+,20+,21+,23+,24+,25-/m1/s1
SMILES (Click to copy)
[C@@]12([H])[C@@H](O)C[C@]3([H])CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@]([H])(C)CCC(=O)OC)CC[C@@]21[H]

Other Databases

HMDB ID
HMDB00541
CHEBI ID
179144
PubChem CID
14077678

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 421.50
Topological Polar Surface Area 63.60
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 5.06
Molar Refractivity 112.54

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Updated at
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