Structure Database (LMSD)

Common Name
glycochenodeoxycholic acid 7-sulfate
Systematic Name
N-[3α-hydroxy-24-oxo-7α-(sulfooxy)-5β-cholan-24-yl]glycine
Synonyms
  • N-(3alpha-hydroxy-7alpha-sulfooxy-5beta-cholan-24-oyl)glycine
LM ID
LMST05030005
Status
Active
Exact Mass
Calculate m/z
529.270941
Formula


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MDLMOL SDF CSV TSV
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Main

Classification

String Representations

InChiKey (Click to copy)
GLYPHOJMMLQNJQ-GYPHWSFCSA-N
InChi (Click to copy)
InChI=1S/C26H43NO8S/c1-15(4-7-22(29)27-14-23(30)31)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)35-36(32,33)34/h15-21,24,28H,4-14H2,1-3H3,(H,27,29)(H,30,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1
SMILES (Click to copy)
C1[C@@]2(C)[C@]([H])(C[C@@H](OS(O)(=O)=O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCC(=O)O)[C@@]4(C)CC[C@]23[H])C[C@H](O)C1

References

Other Databases

KEGG ID
HMDB ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 4
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 503.47
Topological Polar Surface Area 150.23
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 9
logP 5.53
Molar Refractivity 133.49

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Created at
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Updated at
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