Structure Database (LMSD)

Common Name
24-hydroxyvitamin D2
Systematic Name
(5Z,7E,22E)-(3S)-9,10-seco-5,7,10(19),22-ergostatetraene-3,24-diol
Synonyms
  • 24-hydroxyergocalciferol
LM ID
LMST03010029
Formula
C28H44O2
Exact Mass
Calculate m/z
412.33413
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Rattus norvegicus (#10116)
Mammalia (#40674)
Isolation and identification of 24-hydroxyvitamin D2 and 24,25-dihydroxyvitamin D2.,
Arch Biochem Biophys, 1980
Pubmed ID: 6970013

String Representations

InChiKey (Click to copy)
HVAVRRBYXYEBNC-RKULPTJNSA-N
InChi (Click to copy)
InChI=1S/C28H44O2/c1-19(2)28(6,30)17-15-21(4)25-13-14-26-22(8-7-16-27(25,26)5)10-11-23-18-24(29)12-9-20(23)3/h10-11,15,17,19,21,24-26,29-30H,3,7-9,12-14,16,18H2,1-2,4-6H3/b17-15+,22-10+,23-11-/t21-,24+,25-,26+,27-,28?/m1/s1
SMILES (Click to copy)
C1C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])/C=C/C(O)(C)C(C)C)([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1

Other Databases

CHEBI ID
186399
LIPIDBANK ID
VVD0367
PubChem CID
6443813

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 3
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 462.90
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 7.33
Molar Refractivity 128.13

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Created at
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Updated at
8th Mar 2021