Structure Database (LMSD)

Common Name
22:3 Sitosterol ester
Systematic Name
Stigmast-5-en-3β-yl (13Z,16Z,19Z-docosatrienoate)
Synonyms
LM ID
LMST01020089
Formula
C51H86O2
Exact Mass
Calculate m/z
730.66278
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Steryl esters [ST0102]

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

String Representations

InChiKey (Click to copy)
UMYAJNRUSVDBIF-WTCBXJLHSA-N
InChi (Click to copy)
InChI=1S/C51H86O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-49(52)53-44-35-37-50(6)43(39-44)31-32-45-47-34-33-46(51(47,7)38-36-48(45)50)41(5)29-30-42(9-2)40(3)4/h10-11,13-14,16-17,31,40-42,44-48H,8-9,12,15,18-30,32-39H2,1-7H3/b11-10-,14-13-,17-16-/t41-,42-,44+,45+,46-,47+,48+,50+,51-/m1/s1
SMILES (Click to copy)
C1[C@H](OC(=O)CCCCCCCCCCC/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](CC)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]2(C)C1

Other Databases

PubChem CID
70699332

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 4
Aromatic Rings 0
Rotatable Bonds 25
Van der Waals Molecular Volume 845.80
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 16.01
Molar Refractivity 230.33

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Created at
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Updated at
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