Structure Database (LMSD)

O H H H O H H
Common Name
16:3 Campesterol ester
Systematic Name
Campest-5-en-3β-yl (7Z,10Z,13Z-hexadecatrienoate)
Synonyms
LM ID
LMST01020061
Formula
C44H72O2
Exact Mass
Calculate m/z
632.55323
Status
Active
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)
ZKQUPJKMMBETHA-LQJXPXJESA-N
InChi (Click to copy)
InChI=1S/C44H72O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-42(45)46-37-28-30-43(6)36(32-37)24-25-38-40-27-26-39(44(40,7)31-29-41(38)43)35(5)23-22-34(4)33(2)3/h9-10,12-13,15-16,24,33-35,37-41H,8,11,14,17-23,25-32H2,1-7H3/b10-9-,13-12-,16-15-/t34-,35-,37+,38+,39-,40+,41+,43+,44-/m1/s1
SMILES (Click to copy)
C1[C@H](OC(=O)CCCCC/C=C\C/C=C\C/C=C\CC)CC2=CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@]([H])(C)CC[C@@H](C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]2(C)C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Arabidopsis thaliana (#3702)
Magnoliopsida (#3398)
Quantification of sterol lipids in plants by quadrupole time-of-flight mass spectrometry.,
J Lipid Res, 2011
Pubmed ID: 21382968

Other Databases

PubChem CID
70699310

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 4
Aromatic Rings 0
Rotatable Bonds 18
Van der Waals Molecular Volume 724.70
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 13.28
Molar Refractivity 198.01

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Updated at
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