Structure Database (LMSD)

OH HO OH H O OH H H H H H
Common Name
Pythocholic acid
Systematic Name
3α,12α,16α-Trihydroxy-5β-cholan-24-oic Acid
Synonyms
LM ID
LMST04010111
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

Main

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)
ZUZXRORWWYAGIY-PGHAKIONSA-N
InChi (Click to copy)
InChI=1S/C24H40O5/c1-13(4-7-21(28)29)22-19(26)11-18-16-6-5-14-10-15(25)8-9-23(14,2)17(16)12-20(27)24(18,22)3/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)
C1[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(O)=O)[C@H](O)C[C@@]4([H])[C@]3([H])CC[C@]2([H])C[C@H](O)C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Python regius (#51751)
Lepidosauria (#8504)
Comparative studies of 'bile salts'. 2. Pythocholic acid.,
Biochem J, 1951
Pubmed ID: 14848030

Other Databases

CHEBI ID
185748
LIPIDBANK ID
BBA0111
PubChem CID
5283890

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
5th Sep 2023