Structure database (LMSD)

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LM IDLMST03010039
Common Name-
Systematic Name(7E,22E)-(3S,6S)-6-hydroperoxy-9,10-seco-4,7,10(19),22-ergostatetraen-3-ol
Synonyms-
Exact Mass
428.3290 (neutral)    Calculate m/z:
FormulaC28H44O3
CategorySterol Lipids [ST]
Main ClassSecosteroids [ST03]
Sub ClassVitamin D2 and derivatives [ST0301]
LIPIDBANK IDVVD0381
PubChem CID9547242
InChIKeyFIEIGNNJOJBZPX-LKRSWHNUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C28H44O3/c1-18(2)19(3)9-10-21(5)25-13-14-26-22(8-7-15-28(25,26)6)16-27(31-30)24-17-23(29)12-11-20(24)4/h9-10,16-19,21,23,25-27,29-30H,4,7-8,11-15H2,1-3,5-6H3/b10-9+,22-16+/t19-,21+,23-,25+,26-,27-,28+/m0/s1
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SMILES
C1C(=C)C([C@@H](OO)/C=C2/[C@]3([H])CC[C@@]([C@@](C)([H])/C=C/[C@H](C)C(C)C)([H])[C@@]3(C)CCC/2)=C[C@@H](O)C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms31Rings3Aromatic Rings0Rotatable Bonds7
 van der Waals
Molecular Volume
471.69Topological Polar
Surface Area
49.69Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP7.85Molar
Refractivity
129.41