Structure Database (LMSD)

Common Name
Cholesteryl nervonate
Systematic Name
cholest-5-en-3β-yl (15Z-tetracosenoate)
Synonyms
  • CE(24:1)
  • 24:1 Cholesterol ester
LM ID
LMST01020020
Status
Active
Exact Mass
Calculate m/z
734.69408
Formula
Abbrev



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MDLMOL SDF CSV TSV
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Main

Classification

String Representations

InChiKey (Click to copy)
PUKCXSHDVCMMAN-FYGHJIOESA-N
InChi (Click to copy)
InChI=1S/C51H90O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-31-49(52)53-44-36-38-50(5)43(40-44)32-33-45-47-35-34-46(42(4)30-28-29-41(2)3)51(47,6)39-37-48(45)50/h14-15,32,41-42,44-48H,7-13,16-31,33-40H2,1-6H3/b15-14-/t42-,44+,45+,46-,47+,48+,50+,51-/m1/s1
SMILES (Click to copy)
C1[C@H](OC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)CC2=CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@]([H])(C)CCCC(C)C)[C@@]4(C)CC[C@]3([H])[C@@]2(C)C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Cholesteryl esters as a depot for very long chain fatty acids in human meibum.,
J Lipid Res, 2009
Pubmed ID: 18836212

Other Databases

HMDB ID
PubChem CID
SwissLipids ID
Cayman ID

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 4
Aromatic Rings 0
Rotatable Bonds 28
Van der Waals Molecular Volume 851.08
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 16.60
Molar Refractivity 230.59

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Created at
-
Updated at
9th Jun 2022