Structure Database (LMSD)

Common Name
Bitocholic acid
Systematic Name
3α,12α,23R-Trihydroxy-5β-cholan-24-oic Acid
Synonyms
LM ID
LMST04010113
Formula
C24H40O5
Exact Mass
Calculate m/z
408.287575
Sum Composition
ST 24:1;O5
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]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Bitis gabonica (#8694)
Lepidosauria (#8504)
Comparative studies of 'bile salts'. 13. Bile acids of the leopard seal, Hydrurga leptonyx, and of two snakes of the genus Bitis.,
Biochem J, 1961
Pubmed ID: 13712142

String Representations

InChiKey (Click to copy)
JVQJVQQIJKFTBS-OIQRMTBLSA-N
InChi (Click to copy)
InChI=1S/C24H40O5/c1-13(10-20(26)22(28)29)17-6-7-18-16-5-4-14-11-15(25)8-9-23(14,2)19(16)12-21(27)24(17,18)3/h13-21,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15-,16+,17-,18+,19+,20-,21+,23+,24-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@]([H])([C@]([H])(C)C[C@@H](O)C(O)=O)CC[C@@]4([H])[C@]3([H])CC[C@]2([H])C[C@H](O)C1

Other Databases

KEGG ID
C17657
CHEBI ID
81252
LIPIDBANK ID
BBA0113
PubChem CID
5283892

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 415.63
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 4.31
Molar Refractivity 111.57

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Updated at
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