LIPID MAPS

Structure Database (LMSD)

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Common Name

4,25-dihydroxyvitamin D2

Systematic Name

(5Z,7E,22E)-(3S-9,10-seco-5,7,10(19),22-ergostatetraene-3,4,25-triol

Synonyms

4,25-dihydroxyergocalciferol

LM ID

LMST03010079

Formula

C₂₈H₄₄O₃

Exact Mass

Calculate m/z

428.329045

Sum Composition

ST 28:3;O3

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Rattus norvegicus (#10116)

Mammalia (#40674)

Isolation and identification of 4,25-dihydroxyvitamin D2: a novel A-ring hydroxylated metabolite of vitamin D2.,
J Steroid Biochem Mol Biol, 1999

Pubmed ID: 10619358

String Representations

InChiKey (Click to copy)

CMLYSHIRZZIPGJ-WITXNOQPSA-N

InChi (Click to copy)

InChI=1S/C28H44O3/c1-18-10-16-25(29)26(30)22(18)13-12-21-8-7-17-28(6)23(14-15-24(21)28)19(2)9-11-20(3)27(4,5)31/h9,11-13,19-20,23-26,29-31H,1,7-8,10,14-17H2,2-6H3/b11-9+,21-12+,22-13+/t19-,20+,23-,24+,25+,26?,28-/m1/s1

SMILES (Click to copy)

C1C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])/C=C/[C@H](C)C(O)(C)C)([H])[C@@]3(C)CCC\2)/C(O)[C@@H](O)C1

Other Databases

PubChem CID

100996743

Calculated Physicochemical Properties

Heavy Atoms 31

Rings 3

Aromatic Rings

Rotatable Bonds 5

Van der Waals Molecular Volume 471.69

Topological Polar Surface Area 60.69

Hydrogen Bond Donors 3

Hydrogen Bond Acceptors 3

logP 6.59

Molar Refractivity 130.03

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Created at

8th Dec 2023

Updated at