Structure database (LMSD)

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LM IDLMST03010017
Common Nameisotachysterol2
Systematic Name(6E,22E)-(3S)-9,10-seco-5(10),6,8(14),22-ergostatetraen-3-ol
Synonyms-
Exact Mass
396.3392 (neutral)    Calculate m/z:
FormulaC28H44O
CategorySterol Lipids [ST]
Main ClassSecosteroids [ST03]
Sub ClassVitamin D2 and derivatives [ST0301]
LIPIDBANK IDVVD0355
PubChem CID9547231
InChIKeyWHIQZYTVWTZJNO-GMPZOFGBSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-2
4-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-26,29H,7-8,11,14-18H2,1-6H3/b10
-9+,13-12+/t20-,22+,25-,26+,28+/m0/s1
SMILES[C@@H]1(O)CC(/C=C/C2=C3CC[C@@]([C@@](C)([H])/C=C/[C@H](C)C(C)C)([H])[C@@]3(C)CCC
2)=C(C)CC1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings3Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
454.11Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP8.07Molar
Refractivity
126.22