Structure Database (LMSD)

Common Name
Chenodeoxycholic acid sulfate
Systematic Name
3α,7α-Dihydroxy-5β-cholan-24-oic acid 7-sulfate
Synonyms
LM ID
LMST05020026
Status
Active
Exact Mass
Calculate m/z
472.249477
Formula
C24H40O7S
Abbrev
ST 24:1;O4;S
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
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Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroid conjugates [ST05]
Sulfates [ST0502]

String Representations

InChiKey (Click to copy)
DPVCTIYTPXYDMQ-BSWAIDMHSA-N
InChi (Click to copy)
InChI=1S/C24H40O7S/c1-14(4-7-21(26)27)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)31-32(28,29)30/h14-20,22,25H,4-13H2,1-3H3,(H,26,27)(H,28,29,30)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1
SMILES (Click to copy)
[C@@]12([H])[C@H](OS(=O)(O)=O)C[C@]3([H])C[C@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@]([H])(C)CCC(=O)O)CC[C@@]21[H]

References

Other Databases

HMDB ID
HMDB02522
CHEBI ID
166727
PubChem CID
20849194

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 451.72
Topological Polar Surface Area 121.13
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 6.13
Molar Refractivity 119.99

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Created at
-
Updated at
27th Jun 2019