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
LM ID
LMST05030006
Status
Active
Exact Mass
Calculate m/z
449.314124
Formula
Abbrev




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MDLMOL SDF CSV TSV
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Main

Classification

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]

References

Other Databases

Wikipedia
KEGG ID
CHEBI ID
PubChem CID
Cayman ID

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 5
logP 4.45
Molar Refractivity 123.17

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Created at
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Updated at
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