Structure database (LMSD)

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LM IDLMST05020033
Common NameUrsodeoxycholic acid 3-sulfate
Systematic Name3a,7β-Dihydroxy-5β-cholan-24-oic acid 3-sulfate
SynonymsUrsodeoxycholate 3-sulfate
Exact Mass
472.2495 (neutral)    Calculate m/z:
FormulaC24H40O7S
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassSulfates [ST0502]
AbbrevST 24:1;O4;S
PubChem CID44263375
HMDB IDHMDB02642
InChIKeyWHMOBEGYTDWMIG-MTYFMSAWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
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(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
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SMILES
[C@]12([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([C@]([H])(C)CCC(=O)O)CC[C@@]21[H])[H]
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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