Structure Database (LMSD)

Common Name
Vulpecholic acid
Systematic Name
1α,3α,7α-Trihydroxy-5β-cholan-24-oic Acid
Synonyms
LM ID
LMST04010057
Status
Active
Exact Mass
Calculate m/z
408.287575
Formula
Abbrev


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MDLMOL SDF CSV TSV
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Main

Classification

String Representations

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Trichosurus vulpecula (#9337)
Mammalia (#40674)
Vulpecholic acid (1 alpha, 3 alpha, 7 alpha-trihydroxy-5 beta-cholan-24-oic acid): a novel bile acid of a marsupial, Trichosurus vulpecula (Lesson).,
J Lipid Res, 1987
Pubmed ID: 3559398

Other Databases

KEGG ID
CHEBI ID
LIPIDBANK ID
BBA0057
PubChem CID

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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Created at
-
Updated at
19th Dec 2020