Structure Database (LMSD)

Common Name
glycodeoxycholic acid
Systematic Name
N-(3α,12α-dihydroxy-5β-cholan-24-oyl)glycine
Synonyms
  • Glycodeoxycholate
  • deoxycholic acid glycine conjugate
  • deoxycholylglycine
  • glycodeoxycholic acid
  • glycodesoxycholic acid
  • GDCA
LM ID
LMST05030006
Formula
C26H43NO5
Exact Mass
Calculate m/z
449.314124
Sum Composition
ST 24:1;O3;Gly
Status
Active
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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]

String Representations

InChiKey (Click to copy)
WVULKSPCQVQLCU-BUXLTGKBSA-N
InChi (Click to copy)
InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/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)
C1C[C@@H](O)C[C@@]2([H])CC[C@]3([H])[C@@]([H])([C@]21C)C[C@H](O)[C@]1(C)[C@]([C@H](C)CCC(=O)NCC(=O)O)([H])CC[C@]13[H]

Other Databases

Wikipedia
glycodeoxycholic_acid
KEGG ID
C05464
CHEBI ID
27471
PubChem CID
3035026
Cayman ID
31599
GuidePharm ID
4714

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 0
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
-
Updated at
24th Apr 2024