Structure Database (LMSD)

H H H HO
Common Name
Vitamin D4
Systematic Name
(3S)-9,10-seco-5Z,7E,10(19)-ergostatrien-3-ol
Synonyms
  • 22,23-dihydroergocalciferol
LM ID
LMST03030001
Formula
C28H46O
Exact Mass
Calculate m/z
398.354865
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Secosteroids [ST03]
Vitamin D4 and derivatives [ST0303]

String Representations

InChiKey (Click to copy)
DIPPFEXMRDPFBK-JPWDPSJFSA-N
InChi (Click to copy)
InChI=1S/C28H46O/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/h12-13,19-20,22,25-27,29H,4,7-11,14-18H2,1-3,5-6H3/b23-12+,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)CC[C@H](C)C(C)C)/C[C@@H](O)C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Agaricus bisporus (#5341)
Agaricomycetes (#155619)
Vitamin D4 in mushrooms.,
PLoS One, 2012
Pubmed ID: 22870201

Other Databases

Wikipedia
Vitamin_D4
KEGG ID
C18192
CHEBI ID
33237
LIPIDBANK ID
VVD0415
PubChem CID
5460703
Cayman ID
22471

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 3
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 456.75
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.15
Molar Refractivity 126.25

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Updated at
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