Structure database (LMSD)

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LM IDLMST05020035
Common Nameeurysterol B sulfonic acid
Systematic Name5α,6β-dihydroxy-8,19-epoxycholest-22E-en-3β-yl hydrogen sulfate
Synonyms(3β,5α,6β,22E)-5,6-dihydroxy-8,19-epoxycholest-22-en-3-yl hydrogen sulfate
Exact Mass
512.2808 (neutral)    Calculate m/z:
FormulaC27H44O7S
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassSulfates [ST0502]
AbbrevST 27:2;O4;S
PubChem CID16681438
CHEBI ID68594
InChIKeyQPVBWEUWNJWRLD-XPVUCKRVSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H44O7S/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/h5,7,17-23,28-29H,6,8-16H2,1-4H3,(H,30,31,32)/b7-5+/t18-,19+,20-,21-,22-,23-,24-,25+,26-,27+/m1/s1
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SMILES
O=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)/C=C/CC(C)C)C)CC1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms35Rings5Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
491.26Topological Polar
Surface Area
115.36Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
7
 logP6.97Molar
Refractivity
134.21