LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Common Name

Fucoxanthinol 3-linoleate 3'-palmitate

Systematic Name

Fucoxanthinol 3-(9Z,12Z-octadecadienoate) 3'-hexadecanoate

Synonyms

16:0FOH18:2

LM ID

LMPR01070352

Formula

C₇₄H₁₁₆O₇

Exact Mass

Calculate m/z

1116.872105

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

CZSLMKQWZDNCCS-CBWWPREPSA-N

InChi (Click to copy)

InChI=1S/C74H116O7/c1-13-15-17-19-21-23-25-27-28-30-32-34-36-38-40-52-69(77)80-65-56-71(9,10)74(73(12,58-65)81-74)59-66(75)63(6)50-44-49-61(4)46-42-41-45-60(3)47-43-48-62(5)53-54-67-70(7,8)55-64(57-72(67,11)78)79-68(76)51-39-37-35-33-31-29-26-24-22-20-18-16-14-2/h21,23,27-28,41-50,53,64-65,78H,13-20,22,24-26,29-40,51-52,55-59H2,1-12H3/b23-21-,28-27-,42-41+,47-43+,49-44+,60-45+,61-46+,62-48+,63-50+/t54-,64-,65-,72+,73+,74-/m0/s1

SMILES (Click to copy)

[C@@]12(CC(=O)/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(/C=[C@@]=C3[C@@](O)(C)C[C@@H](OC(=O)CCCCCCCCCCCCCCC)C[C@]3(C)C)\C)O[C@]1(C)C[C@@H](OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)C[C@@]2(C)C

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Dreissena rostriformis bugensis (#427924)

Bivalvia (#6544)

Separation and identification of fatty acid esters of algal carotenoid metabolites in the freshwater mussel Dreissena bugensis, by liquid chromatography with ultraviolet/visible wavelength and mass spectrometric detectors in series.,
J Chromatogr A, 2017

Pubmed ID: 28750733