Structure Database (LMSD)

Systematic Name
3,6-Dioxo-5α-cholan-24-oic Acid
Synonyms
LM ID
LMST04010135
Formula
C24H36O4
Exact Mass
Calculate m/z
388.26136
Sum Composition
ST 24:3;O4
Status
Active
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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)
AWINBLVINXVKTE-DLKBGQMWSA-N
InChi (Click to copy)
InChI=1S/C24H36O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14,16-20H,4-13H2,1-3H3,(H,27,28)/t14-,16+,17-,18+,19+,20-,23-,24-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])CC(=O)[C@@]2([H])CC(=O)C1

Other Databases

CHEBI ID
166719
LIPIDBANK ID
BBA0135
PubChem CID
5283913
Cayman ID
36184

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 401.56
Topological Polar Surface Area 71.44
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 4.89
Molar Refractivity 106.65

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Created at
-
Updated at
9th Jun 2022