Structure Database (LMSD)

O H H H O H H
Common Name
20:3 Campesterol ester
Systematic Name
Campest-5-en-3β-yl (11Z,14Z,17Z-eicosadienoate)
Synonyms
LM ID
LMST01020079
Formula
C48H80O2
Exact Mass
Calculate m/z
688.61583
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)
XFRVHPWYNVZQSI-UQWLMDBBSA-N
InChi (Click to copy)
InChI=1S/C48H80O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-46(49)50-41-32-34-47(6)40(36-41)28-29-42-44-31-30-43(48(44,7)35-33-45(42)47)39(5)27-26-38(4)37(2)3/h9-10,12-13,15-16,28,37-39,41-45H,8,11,14,17-27,29-36H2,1-7H3/b10-9-,13-12-,16-15-/t38-,39-,41+,42+,43-,44+,45+,47+,48-/m1/s1
SMILES (Click to copy)
C1[C@H](OC(=O)CCCCCCCCC/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
70699322

Calculated Physicochemical Properties

Heavy Atoms 50
Rings 4
Aromatic Rings 0
Rotatable Bonds 22
Van der Waals Molecular Volume 793.90
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 14.84
Molar Refractivity 216.48

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Updated at
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