Structure Database (LMSD)

Common Name
Mactraxanthin 3-heptadecanoate 3'-heptadecanoate
Systematic Name
Mactraxanthin 3-heptadecanoate 3'-heptadecanoate
Synonyms
  • 17:0MX17:0
LM ID
LMPR01070370
Formula
Exact Mass
Calculate m/z
1140.92962
Status
Active

Classification

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)
YSCNUXMIYMZAMF-PCIDVJSWSA-N
InChi (Click to copy)
InChI=1S/C74H124O8/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-39-51-67(75)81-65-57-69(7,8)73(79,71(11,77)59-65)55-53-63(5)49-43-47-61(3)45-41-42-46-62(4)48-44-50-64(6)54-56-74(80)70(9,10)58-66(60-72(74,12)78)82-68(76)52-40-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h41-50,53-56,65-66,77-80H,13-40,51-52,57-60H2,1-12H3/b42-41+,47-43+,48-44+,55-53+,56-54+,61-45+,62-46+,63-49+,64-50+/t65-,66-,71+,72+,73+,74+/m0/s1
SMILES (Click to copy)
[C@]1(O)(/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(/C=C/C=C(/C=C/[C@]2(O)[C@@](O)(C)C[C@@H](OC(=O)CCCCCCCCCCCCCCCC)C[C@]2(C)C)\C)\C)[C@@](O)(C)C[C@@H](OC(CCCCCCCCCCCCCCCC)=O)C[C@@]1(C)C

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 82
Rings 2
Aromatic Rings 0
Rotatable Bonds 44
Van der Waals Molecular Volume 1305.32
Topological Polar Surface Area 133.52
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 8
logP 21.44
Molar Refractivity 350.60

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