Structure Database (LMSD)

Common Name
Cholesteryl 6Z-pentadecenoate
Systematic Name
cholest-5-en-3β-yl (6Z-pentadecenoate)
Synonyms
LM ID
LMST01020161
Formula
Exact Mass
Calculate m/z
608.553231
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)
QPHKIDJKVXUGCU-LDSZVABRSA-N
InChi (Click to copy)
InChI=1S/C42H72O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-22-40(43)44-35-27-29-41(5)34(31-35)23-24-36-38-26-25-37(33(4)21-19-20-32(2)3)42(38,6)30-28-39(36)41/h14-15,23,32-33,35-39H,7-13,16-22,24-31H2,1-6H3/b15-14-/t33-,35+,36+,37-,38+,39+,41+,42-/m1/s1
SMILES (Click to copy)
[C@]12(CC=C3C[C@@H](OC(CCCC/C=C\CCCCCCCC)=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 44
Rings 4
Aromatic Rings
Rotatable Bonds 19
Van der Waals Molecular Volume 695.38
Topological Polar Surface Area 26.30
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 13.09
Molar Refractivity 189.04

Admin

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