Structure Database (LMSD)

Common Name
Taurocholic acid 3-sulfate
Systematic Name
N-(3α,7α,12α-trihydroxy-5β-cholan-24-oyl)-taurine 3-sulfate
Synonyms
  • Taurocholate 3-sulfate
LM ID
LMST05020031
Status
Active
Exact Mass
Calculate m/z
595.248493
Formula


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MDLMOL SDF CSV TSV
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Main

Classification

String Representations

InChiKey (Click to copy)
LKTXOQJJFLAZRW-HZAMXZRMSA-N
InChi (Click to copy)
InChI=1S/C26H45NO10S2/c1-15(4-7-23(30)27-10-11-38(31,32)33)18-5-6-19-24-20(14-22(29)26(18,19)3)25(2)9-8-17(37-39(34,35)36)12-16(25)13-21(24)28/h15-22,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32,33)(H,34,35,36)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1
SMILES (Click to copy)
[C@]12([C@H](O)C[C@]3([H])C[C@H](OS(O)(=O)=O)CC[C@]3(C)[C@@]1([H])C[C@H](O)[C@]1(C)[C@@]([H])([C@@](C)([H])CCC(=O)NCCS(=O)(O)=O)CC[C@@]21[H])[H]

References

Other Databases

HMDB ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 4
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 542.20
Topological Polar Surface Area 187.53
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 11
logP 6.13
Molar Refractivity 144.57

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Updated at
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