Structure Database (LMSD)

Common Name
Glycoursodeoxycholic acid
Systematic Name
N-(3α,7β-dihydroxy-5β-cholan-24-oyl)-glycine
Synonyms
  • Glycoursodeoxycholate
LM ID
LMST05030016
Status
Active
Exact Mass
Calculate m/z
449.314124
Formula
C26H43NO5
Abbrev
ST 24:1;O4;G
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Main

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)
GHCZAUBVMUEKKP-XROMFQGDSA-N
InChi (Click to copy)
InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1
SMILES (Click to copy)
O[C@H]1C[C@@]2([H])C[C@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@@](C)([H])CCC(=O)NCC(=O)O)[C@@]4(C)CC[C@]3([H])[C@@]2(C)CC1

References

Other Databases

HMDB ID
HMDB0000708
CHEBI ID
89929
PubChem CID
12310288
Cayman ID
31602

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
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Updated at
4th Sep 2021