Structure Database (LMSD)

Common Name
lithocholic acid sulfate
Systematic Name
3α-sulfooxy-5β-cholan-24-oic acid
Synonyms
  • (3alpha,5beta)-3-(sulfooxy)cholan-24-oic acid
  • lithocholic acid 3-sulfate
  • sulfolithocholic acid
LM ID
LMST05020015
Formula
C24H40O6S
Exact Mass
Calculate m/z
456.254562
Sum Composition
ST 24:1;O3;S
Status
Active
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Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroid conjugates [ST05]
Sulfates [ST0502]
Bile acids and derivatives [ST04]
C24 bile acids, alcohols, and derivatives [ST0401]

String Representations

InChiKey (Click to copy)
AXDXVEYHEODSPN-HVATVPOCSA-N
InChi (Click to copy)
InChI=1S/C24H40O6S/c1-15(4-9-22(25)26)19-7-8-20-18-6-5-16-14-17(30-31(27,28)29)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21H,4-14H2,1-3H3,(H,25,26)(H,27,28,29)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1
SMILES (Click to copy)
C1C[C@@H](OS(O)(=O)=O)C[C@@]2([H])CC[C@]3([H])[C@@]([H])([C@]21C)CC[C@]1(C)[C@@]([H])([C@@H](CCC(=O)O)C)CC[C@]13[H]

Other Databases

CHEBI ID
35421
PubChem CID
451489

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 442.93
Topological Polar Surface Area 100.90
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 6.87
Molar Refractivity 118.09

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Created at
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Updated at
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