Structure database (LMSD)

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LM IDLMST03010035
Common Name(6S)-vitamin D2 6,19-sulfur dioxide adduct / (6S)-ergocalciferol 6,19-sulfur
dioxide adduct
Systematic Name(7E)-(3S,6S)-6,19-epithio-9,10-seco-5(10),7,22-ergostatrien-3-ol S,S-dioxide
Synonyms-
Exact Mass
460.3011 (neutral)    Calculate m/z:
FormulaC28H44O3S
CategorySterol Lipids [ST]
Main ClassSecosteroids [ST03]
Sub ClassVitamin D2 and derivatives [ST0301]
LIPIDBANK IDVVD0377
PubChem CID9547238
InChIKeyLYTLCKCMCADGOA-SFMWDCSLSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C28H44O3S/c1-18(2)19(3)8-9-20(4)25-12-13-26-21(7-6-14-28(25,26)5)15-27-
24-16-23(29)11-10-22(24)17-32(27,30)31/h8-9,15,18-20,23,25-27,29H,6-7,10-14,16-1
7H2,1-5H3/b9-8+,21-15+/t19-,20+,23-,25+,26-,27-,28+/m0/s1
SMILES[C@@H]1(O)CC2[C@@]([H])(S(=O)(=O)CC=2CC1)/C=C1/[C@]2([H])CC[C@@]([C@@](C)([H])/C
=C/[C@H](C)C(C)C)([H])[C@@]2(C)CCC/1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms32Rings4Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
480.48Topological Polar
Surface Area
54.37Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP8.19Molar
Refractivity
134.58