Structure Database (LMSD)

Common Name
1alpha,25-dihydroxy-22-oxavitamin D3 3-hemiglutarate
Systematic Name
(5Z,7E)-(1S,3R)-22-oxa-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol 3-hemiglutarate
Synonyms
  • 1alpha,25-dihydroxy-22-oxacholecalciferol 3-hemiglutarate
LM ID
LMST03020492
Formula
C31H48O7
Exact Mass
Calculate m/z
532.340005
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Secosteroids [ST03]
Vitamin D3 and derivatives [ST0302]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
synthetic construct (#32630)
Production and specificity of anti-22-oxacalcitriol antisera.,
Chem Pharm Bull (Tokyo), 1992
Pubmed ID: 1394671

String Representations

InChiKey (Click to copy)
OREIUHIOTGIWFL-JFLHORETSA-N
InChi (Click to copy)
InChI=1S/C31H48O7/c1-20-23(18-24(19-27(20)32)38-29(35)10-6-9-28(33)34)12-11-22-8-7-15-31(5)25(13-14-26(22)31)21(2)37-17-16-30(3,4)36/h11-12,21,24-27,32,36H,1,6-10,13-19H2,2-5H3,(H,33,34)/b22-11+,23-12-/t21-,24+,25+,26-,27-,31+/m0/s1
SMILES (Click to copy)
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])OCCC(O)(C)C)([H])[C@@]3(C)CCC\2)/C[C@@H](OC(=O)CCCC(=O)O)C1

Other Databases

CHEBI ID
168910
LIPIDBANK ID
VVD0582
PubChem CID
9547596

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 3
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 556.11
Topological Polar Surface Area 113.29
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 6.93
Molar Refractivity 148.95

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Created at
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Updated at
23rd Jan 2024