Structure Database (LMSD)

Common Name
Fucoxanthinol 3-heptadecanoate 3'-heptadecanoate
Systematic Name
Fucoxanthinol 3-heptadecanoate 3'-heptadecanoate
Synonyms
  • 17:0FOH17:0
LM ID
LMPR01070363
Formula
C74H120O7
Exact Mass
Calculate m/z
1120.903405
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C40 isoprenoids (tetraterpenes) [PR0107]

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

String Representations

InChiKey (Click to copy)
YDCXWPKQCPRAMZ-BYCBUSJDSA-N
InChi (Click to copy)
InChI=1S/C74H120O7/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-39-51-68(76)79-64-55-70(7,8)67(72(11,78)57-64)54-53-62(5)48-43-47-60(3)45-41-42-46-61(4)49-44-50-63(6)66(75)59-74-71(9,10)56-65(58-73(74,12)81-74)80-69(77)52-40-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h41-50,53,64-65,78H,13-40,51-52,55-59H2,1-12H3/b42-41+,47-43+,49-44+,60-45+,61-46+,62-48+,63-50+/t54-,64-,65-,72+,73+,74-/m0/s1
SMILES (Click to copy)
CCCCCCCCCCCCCCCCC(=O)O[C@H]1CC(C)(C)C(=C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C(=O)C[C@]23C(C)(C)C[C@@H](C[C@@]2(C)O3)OC(=O)CCCCCCCCCCCCCCCC)/C)/C)[C@@](C)(C1)O

Other Databases

PubChem CID
171120212

Calculated Physicochemical Properties

Heavy Atoms 81
Rings 3
Aromatic Rings 0
Rotatable Bonds 44
Van der Waals Molecular Volume 1281.53
Topological Polar Surface Area 102.43
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP 22.40
Molar Refractivity 344.72

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Created at
16th Jul 2019
Updated at
16th Jul 2019