LIPID MAPS

Structure Database (LMSD)

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Common Name

25-Hydroxyvitamin D3-bromoacetate

Systematic Name

(5Z,7E)-(3S)-3-(2-bromo-acetoxy)-9,10-seco-5,7,10(19)-cholestatrien-25-ol

Synonyms

LM ID

LMST03020612

Formula

C₂₉H₄₅O₃Br

Exact Mass

Calculate m/z

520.255206

Status

Active

Show lipids differing only in stereochemistry/bond geometry

No other lipid differing only in stereochemistry/bond geometry found

Main

Classification

String Representations

InChiKey (Click to copy)

CQUVVXAVZUUZDH-TVIDHFRVSA-N

InChi (Click to copy)

InChI=1S/C29H45BrO3/c1-20-10-13-24(33-27(31)19-30)18-23(20)12-11-22-9-7-17-29(5)25(14-15-26(22)29)21(2)8-6-16-28(3,4)32/h11-12,21,24-26,32H,1,6-10,13-19H2,2-5H3/b22-11+,23-12-/t21-,24+,25-,26+,29-/m1/s1

SMILES (Click to copy)

C1(=C/C=C2\C(=C)CC[C@H](OC(=O)CBr)C\2)/CCC[C@]2(C)[C@@]([H])([C@]([H])(C)CCCC(O)(C)C)CC[C@@]/12[H]

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

synthetic construct (#32630)

Affinity labeling of rat serum vitamin D binding protein.,
Arch Biochem Biophys, 1996

Pubmed ID: 8806764

Other Databases

PubChem CID

11752754

Calculated Physicochemical Properties

Heavy Atoms 33

Rings 3

Aromatic Rings 0

Rotatable Bonds 9

Van der Waals Molecular Volume 508.27

Topological Polar Surface Area 46.53

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 3

logP 8.54

Molar Refractivity 141.83

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Created at

Updated at

31st May 2022