Structure database (LMSD)

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LM IDLMST05020027
Common NameDeoxycholic acid disulfate
Systematic Name3α,12α-Dihydroxy-5β-cholan-24-oic acid 3,12-disulfate
Synonyms-
Exact Mass
552.2063 (neutral)    Calculate m/z:
FormulaC24H40O10S2
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassSulfates [ST0502]
PubChem CID457190
HMDB IDHMDB0000659
InChIKeyBYHNMIVTBIJJFZ-LLQZFEROSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C24H40O10S2/c1-14(4-9-22(25)26)18-7-8-19-17-6-5-15-12-16(33-35(27,28)29)10-11-23(15,2)20(17)13-21(24(18,19)3)34-36(30,31)32/h14-21H,4-13H2,1-3H3,(H,25,26)(H,27,28,29)(H,30,31,32)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1
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SMILES
[C@@]12([H])CC[C@]3([H])C[C@H](OS(O)(=O)=O)CC[C@]3(C)[C@@]1([H])C[C@H](OS(O)(=O)=O)[C@]1(C)[C@@]([H])([C@]([H])(C)CCC(=O)O)CC[C@@]21[H]
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms36Rings4Aromatic Rings0Rotatable Bonds8
 van der Waals
Molecular Volume
496.60Topological Polar
Surface Area
164.50Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
10
 logP7.21Molar
Refractivity
130.31