Structure Database (LMSD)

H H H OH S H O O
Common Name
(6R)-vitamin D2 6,19-sulfur dioxide adduct
Systematic Name
(7E)-(3S,6R)-6,19-epithio-9,10-seco-5(10),7,22-ergostatrien-3-ol S,S-dioxide
Synonyms
  • (6R)-ergocalciferol 6,19-sulfur dioxide adduct
LM ID
LMST03010034
Formula
C28H44O3S
Exact Mass
Calculate m/z
460.301117
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Secosteroids [ST03]
Vitamin D2 and derivatives [ST0301]

String Representations

InChiKey (Click to copy)
LYTLCKCMCADGOA-BXKIDZFASA-N
InChi (Click to copy)
InChI=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,6-7,10-14,16-17H2,1-5H3/b9-8+,21-15+/t19-,20+,23-,25+,26-,27+,28+/m0/s1
SMILES (Click to copy)
[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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
synthetic construct (#32630)
STUDIES ON THE ADDUCTS OF SULFUR DIOXIDE WITH VITAMIN D,
Chem Letts, 1979

Other Databases

CHEBI ID
169923
LIPIDBANK ID
VVD0376
PubChem CID
9547237

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 480.48
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 8.19
Molar Refractivity 134.58

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Created at
-
Updated at
15th Feb 2022