Structure Database (LMSD)

Common Name
Cholesteryl 6Z-heptadecenoate
Systematic Name
cholest-5-en-3β-yl (6Z-heptadecenoate)
Synonyms
LM ID
LMST01020167
Formula
Exact Mass
Calculate m/z
636.584531
Sum Composition
Status
Curated

Classification

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Shotgun Lipidomic Profiling of Sebum Lipids via Photocatalyzed Paternò-Büchi Reaction and Ion Mobility-Mass Spectrometry.,
Anal Chem, 2024
Pubmed ID: 38556723

String Representations

InChiKey (Click to copy)
AEOSIONWCZCYNF-HDTCJKEASA-N
InChi (Click to copy)
InChI=1S/C44H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-42(45)46-37-29-31-43(5)36(33-37)25-26-38-40-28-27-39(35(4)23-21-22-34(2)3)44(40,6)32-30-41(38)43/h16-17,25,34-35,37-41H,7-15,18-24,26-33H2,1-6H3/b17-16-/t35-,37+,38+,39-,40+,41+,43+,44-/m1/s1
SMILES (Click to copy)
[C@]12(CC=C3C[C@@H](OC(CCCC/C=C\CCCCCCCCCC)=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]

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 4
Aromatic Rings
Rotatable Bonds 21
Van der Waals Molecular Volume 729.98
Topological Polar Surface Area 26.30
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 13.87
Molar Refractivity 198.27

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Created at
24th Jan 2025
Updated at
11th Feb 2025