Structure Database (LMSD)

H H H HO
Common Name
Vitamin D2
Systematic Name
(5Z,7E,22E)-(3S)-9,10-seco-5,7,10(19),22-ergostatetraen-3-ol
Synonyms
  • Ergocalciferol
LM ID
LMST03010001
Formula
C28H44O
Exact Mass
Calculate m/z
396.339215
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)
MECHNRXZTMCUDQ-RKHKHRCZSA-N
InChi (Click to copy)
InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1
SMILES (Click to copy)
C1C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([H])([C@@]3(C)CCC\2)[C@]([H])(C)/C=C/[C@H](C)C(C)C)/C[C@@H](O)C1

References

Other Databases

Wikipedia
Vitamin_D2
KEGG ID
C05441
HMDB ID
HMDB0000900
CHEBI ID
28934
LIPIDBANK ID
VVD0351
PubChem CID
5280793
SwissLipids ID
SLM:000000463
Cayman ID
11791
PDB ID
D2V

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 3
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 454.11
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 7.93
Molar Refractivity 126.15

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Created at
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Updated at
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