LIPID MAPS

Structure Database (LMSD)

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Common Name

Vitamin D3 butyrate

Systematic Name

(5Z,7E)-(3S)-9,10-seco-5,7,10(19)-cholestatrien-3-butanoate

Synonyms

LM ID

LMST03020654

Formula

C₃₁H₅₀O₂

Exact Mass

Calculate m/z

454.381081

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

QUUDUVNKJWQDFG-BXWGOXEHSA-N

InChi (Click to copy)

InChI=1S/C31H50O2/c1-7-10-30(32)33-27-17-14-23(4)26(21-27)16-15-25-13-9-20-31(6)28(18-19-29(25)31)24(5)12-8-11-22(2)3/h15-16,22,24,27-29H,4,7-14,17-21H2,1-3,5-6H3/b25-15+,26-16-/t24-,27+,28-,29+,31-/m1/s1

SMILES (Click to copy)

C1/C(=C/C=C2\CCC[C@]3(C)[C@@]([H])([C@]([H])(C)CCCC(C)C)CC[C@@]\23[H])/C(=C)CC[C@@H]1OC(CCC)=O

Other Databases

CHEBI ID

188018

PubChem CID

14260146

Calculated Physicochemical Properties

Heavy Atoms 33

Rings 3

Aromatic Rings 0

Rotatable Bonds 10

Van der Waals Molecular Volume 514.80

Topological Polar Surface Area 26.30

Hydrogen Bond Donors 0

Hydrogen Bond Acceptors 2

logP 9.26

Molar Refractivity 140.48

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