Structure Database (LMSD)

Common Name
Glycochenodeoxycholic acid
Systematic Name
N-(3α,7α-dihydroxy-5β-cholan-24-oyl)-glycine
Synonyms
  • Chenodeoxycholic acid glycine conjugate
  • Chenoglycodeoxycholic acid
LM ID
LMST05030008
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)
GHCZAUBVMUEKKP-GYPHWSFCSA-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)
[C@]12([C@H](O)C[C@]3([H])C[C@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CCC(=O)NCC(=O)O)CC[C@@]21[H])[H]

References

Other Databases

KEGG ID
CHEBI ID
PubChem CID
SwissLipids ID
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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