LIPID MAPS

Structure Database (LMSD)

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Common Name

Cholesteryl hemiazelate

Systematic Name

Cholest-5-en-3β-yl nonanedioate

Synonyms

LM ID

LMST01020126

Formula

C₃₆H₆₀O₄

Exact Mass

Calculate m/z

556.44916

Sum Composition

CE 9:1;O2

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

LSKNQPNXBZAGBW-ZTOACVCWSA-N

InChi (Click to copy)

InChI=1S/C36H60O4/c1-25(2)12-11-13-26(3)30-18-19-31-29-17-16-27-24-28(20-22-35(27,4)32(29)21-23-36(30,31)5)40-34(39)15-10-8-6-7-9-14-33(37)38/h16,25-26,28-32H,6-15,17-24H2,1-5H3,(H,37,38)/t26-,28+,29+,30-,31+,32+,35+,36-/m1/s1

SMILES (Click to copy)

[C@]12(CC=C3C[C@@H](OC(CCCCCCCC(=O)O)=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CCCC(C)C)CC[C@@]21[H])[H]

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Homo sapiens (#9606)

Mammalia (#40674)

Cholesteryl hemiazelate Identified in Cardiovascular Disease Patients Causes in vitro and in vivo Inflammation.,
J Lipid Res, 2023

Pubmed ID: 37482218

Other Databases

PubChem CID

171117810

Calculated Physicochemical Properties

Heavy Atoms 40

Rings 4

Aromatic Rings

Rotatable Bonds 15

Van der Waals Molecular Volume 609.16

Topological Polar Surface Area 63.60

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 4

logP 10.04

Molar Refractivity 163.39

Admin

Created at

1st Aug 2023

Updated at