Structure Database (LMSD)

Common Name
Glycohyodeoxycholic acid
Systematic Name
N-(3α,6α-Dihydroxy-5β-cholan-24-oyl)-glycine
Synonyms
  • GHDCA
  • Glycine hyodeoxycholate
LM ID
LMST05030023
Formula
C26H43NO5
Exact Mass
Calculate m/z
449.314124
Sum Composition
ST 24:1;O3;Gly
Status
Active
Show lipids differing only in stereochemistry/bond geometry
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Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroid conjugates [ST05]
Glycine conjugates [ST0503]
Bile acids and derivatives [ST04]
C24 bile acids, alcohols, and derivatives [ST0401]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Intestinal absorption, excretion, and biotransformation of hyodeoxycholic acid in man.,
J Lipid Res, 1983
Pubmed ID: 6875384

String Representations

InChiKey (Click to copy)
SPOIYSFQOFYOFZ-BRDORRHWSA-N
InChi (Click to copy)
InChI=1S/C26H43NO5/c1-15(4-7-23(30)27-14-24(31)32)18-5-6-19-17-13-22(29)21-12-16(28)8-10-26(21,3)20(17)9-11-25(18,19)2/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17+,18-,19+,20+,21+,22+,25-,26-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(NCC(=O)O)=O)CC[C@@]4([H])[C@]3([H])C[C@H](O)[C@]2([H])C[C@H](O)C1

Other Databases

CHEBI ID
166732
PubChem CID
114611
Cayman ID
22643

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings
Rotatable Bonds 6
Van der Waals Molecular Volume 458.59
Topological Polar Surface Area 106.86
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 4.45
Molar Refractivity 123.17

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Created at
4th Mar 2024
Updated at
24th Apr 2024