Structure Database (LMSD)

O H H O D D D D D H H H
Common Name
18:1 Cholesterol ester (d5)
Systematic Name
cholest-5-en-3β-yl (9Z-octadecenoate) (d5)
Synonyms
LM ID
LMST01020030
Formula
C45H73D5O2
Exact Mass
Calculate m/z
655.631565
Status
Active (Isotopically labelled standard)
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Steryl esters [ST0102]

String Representations

InChiKey (Click to copy)
RJECHNNFRHZQKU-DEMUEMRBSA-N
InChi (Click to copy)
InChI=1S/C45H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h14-15,26,35-36,38-42H,7-13,16-25,27-34H2,1-6H3/b15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1/i1D3,7D2
SMILES (Click to copy)
[C@]12(CC=C3C[C@@H](OC(=O)CCCCCCC/C=C\CCCCCCC([2H])([2H])C([2H])([2H])[2H])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

Comments
Synthetic deuterated standard

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
synthetic construct (#32630)
Synthetic deuterated standard

Other Databases

KEGG ID
C14641
HMDB ID
HMDB00918
CHEBI ID
46900
PubChem CID
42608399

Admin

Created at
-
Updated at
29th Jan 2021