Structure Database (LMSD)

Common Name
Mactraxanthin 3-myristate 3'-palmitate
Systematic Name
Mactraxanthin 3-tetradecanoate 3'-hexadecanoate
Synonyms
  • 16:0MX14:0
LM ID
LMPR01070374
Formula
C70H116O8
Exact Mass
Calculate m/z
1084.86702
Status
Active
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)
DIGWIMZNCUOFBK-GSTZMYCASA-N
InChi (Click to copy)
InChI=1S/C70H116O8/c1-13-15-17-19-21-23-25-26-28-30-32-34-36-48-64(72)78-62-54-66(9,10)70(76,68(12,74)56-62)52-50-60(6)46-40-44-58(4)42-38-37-41-57(3)43-39-45-59(5)49-51-69(75)65(7,8)53-61(55-67(69,11)73)77-63(71)47-35-33-31-29-27-24-22-20-18-16-14-2/h37-46,49-52,61-62,73-76H,13-36,47-48,53-56H2,1-12H3/b38-37+,43-39+,44-40+,51-49+,52-50+,57-41+,58-42+,59-45+,60-46+/t61-,62-,67+,68+,69+,70+/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)CCCCCCCCCCCCCCC)C[C@]2(C)C)\C)\C)[C@@](O)(C)C[C@@H](OC(CCCCCCCCCCCCC)=O)C[C@@]1(C)C

Other Databases

PubChem CID
171120503

Calculated Physicochemical Properties

Heavy Atoms 78
Rings 2
Aromatic Rings 0
Rotatable Bonds 40
Van der Waals Molecular Volume 1236.12
Topological Polar Surface Area 133.52
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 8
logP 19.88
Molar Refractivity 332.13

Admin

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