Structure database (LMSD)

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LM IDLMST05020004
Common Name5β-Cyprinolsulfate
Systematic Name3α,7α,12α,26,27-pentahydroxy-5β-cholestane 26-sulfate
Synonyms-
Exact Mass
532.3070 (neutral)    Calculate m/z:
FormulaC27H48O8S
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassSulfates [ST0502]
PubChem CID440691
KEGG IDC05468
HMDB IDHMDB06888
CHEBI ID2149
InChIKeyKAOLEMQCYWHOJQ-YCCSZJEMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H48O8S/c1-16(5-4-6-17(14-28)15-35-36(32,33)34)20-7-8-21-25-22(13-24(
31)27(20,21)3)26(2)10-9-19(29)11-18(26)12-23(25)30/h16-25,28-31H,4-15H2,1-3H3,(H
,32,33,34)/t16?,17?,18?,19-,20?,21?,22?,23-,24+,25?,26?,27?/m1/s1
SMILESC12[C@H](O)CC3C[C@@H](CCC3(C)C1C[C@H](O)C1(C)C(CCC21)C(C)CCCC(CO)COS(=O)(=O)O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms36Rings4Aromatic Rings0Rotatable Bonds9
 van der Waals
Molecular Volume
515.05Topological Polar
Surface Area
144.52Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
8
 logP5.86Molar
Refractivity
137.52