Structure Database (LMSD)

Common Name
16:2 Cholesterol ester
Systematic Name
cholest-5-en-3b-yl (9Z,12Z-hexadecadienoate)
Synonyms
  • CE(16:2)
LM ID
LMST01020024
Status
Active
Exact Mass
Calculate m/z
620.55323
Formula
Abbrev



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MDLMOL SDF CSV TSV
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Main

Classification

String Representations

InChiKey (Click to copy)
OYOAMRKUJRRRSM-LLPGPSIBSA-N
InChi (Click to copy)
InChI=1S/C43H72O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h9-10,12-13,24,33-34,36-40H,7-8,11,14-23,25-32H2,1-6H3/b10-9-,13-12-/t34-,36+,37+,38-,39+,40+,42+,43-/m1/s1
SMILES (Click to copy)
[C@]12(CC=C3C[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCC)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)
Lipidomics reveals a remarkable diversity of lipids in human plasma,
J Lipid Res, 2010
Pubmed ID: 20671299

Other Databases

PubChem CID
SwissLipids ID

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 4
Aromatic Rings 0
Rotatable Bonds 19
Van der Waals Molecular Volume 710.04
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 13.26
Molar Refractivity 193.56

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Updated at
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