Structure database (LMSD)

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LM IDLMST05020034
Common Nameeurysterol A sulfonic acid
Systematic Name5α,6β-dihydroxy-8,19-epoxycholestan-3β-yl hydrogen sulfate
Synonyms(3β,5α,6β)-5,6-dihydroxy-8,19-epoxycholestan-3-yl hydrogen sulfate
Exact Mass
514.2964 (neutral)    Calculate m/z:
FormulaC27H46O7S
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassSulfates [ST0502]
PubChem CID16681436
CHEBI ID68591
InChIKeyMWTQCWZOXMULHF-QZSJCTLHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H46O7S/c1-17(2)6-5-7-18(3)20-8-9-21-24(20,4)12-11-22-25-13-10-19(34-
35(30,31)32)14-27(25,29)23(28)15-26(21,22)33-16-25/h17-23,28-29H,5-16H2,1-4H3,(H
,30,31,32)/t18-,19+,20-,21-,22-,23-,24-,25+,26-,27+/m1/s1
SMILESO=S(=O)(O)O[C@@H]1C[C@]2(O)[C@H](O)C[C@]34OC[C@]2([C@@]3([H])CC[C@]2([C@@]4([H])
CC[C@]2([H])[C@H](C)CCCC(C)C)C)CC1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms35Rings5Aromatic Rings0Rotatable Bonds7
 van der Waals
Molecular Volume
493.90Topological Polar
Surface Area
115.36Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
7
 logP7.20Molar
Refractivity
134.31