Structure Database (LMSD)

Common Name
1alpha-hydroxy-24-methylvitamin D2
Systematic Name
(5Z,7E)-(1S,3R)-24-methyl-9,10-seco-5,7,10(19),22-ergostatetraene-1,3-diol
Synonyms
  • 1alpha-hydroxy-24-methylergocalciferol
LM ID
LMST03010058
Formula
C29H46O2
Exact Mass
Calculate m/z
426.34978
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
synthetic construct (#32630)
Synthesis and biological activity of 1 alpha-hydroxy-24,24-dimethyl-22E-dehydrovitamin D3 and 1 alpha, 25-dihydroxy-24,24-dimethyl-22E-dehydrovitamin D3.,
Chem Pharm Bull (Tokyo), 1985
Pubmed ID: 3006936

String Representations

InChiKey (Click to copy)
NIKMORRDAXLLOU-KGDXLVTHSA-N
InChi (Click to copy)
InChI=1S/C29H46O2/c1-19(2)28(5,6)16-14-20(3)25-12-13-26-22(9-8-15-29(25,26)7)10-11-23-17-24(30)18-27(31)21(23)4/h10-11,14,16,19-20,24-27,30-31H,4,8-9,12-13,15,17-18H2,1-3,5-7H3/b16-14+,22-10+,23-11-/t20-,24-,25-,26+,27+,29-/m1/s1
SMILES (Click to copy)
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])/C=C/C(C)(C)C(C)C)([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1

Other Databases

LIPIDBANK ID
VVD0490
PubChem CID
9547258

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 3
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 480.20
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 7.57
Molar Refractivity 132.67

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Created at
-
Updated at
8th Mar 2022