Structure database (LMSD)

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LM IDLMST05020024
Common NameChenodeoxycholic acid 3-sulfate
Systematic Name3α,7α-Dihydroxy-5β-cholan-24-oic acid 3-sulfate
Synonyms-
Exact Mass
472.2495 (neutral)    Calculate m/z:
FormulaC24H40O7S
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassSulfates [ST0502]
PubChem CID21252312
HMDB IDHMDB0002586
InChIKeyWHMOBEGYTDWMIG-BSWAIDMHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=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(31-32(28,29)30)12-15(23)13-20(22)25/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[C@@]12([H])[C@H](O)C[C@]3([H])C[C@H](OS(O)(=O)=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C
)[C@@]([H])([C@]([H])(C)CCC(=O)O)CC[C@@]21[H]
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms32Rings4Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
451.72Topological Polar
Surface Area
121.13Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
7
 logP6.13Molar
Refractivity
119.99