Structure Database (LMSD)

Common Name
Mactraxanthin 3-gondoate 3'-palmitate
Systematic Name
Mactraxanthin 3-(11Z-eicosenoate) 3'-palmitate
Synonyms
  • 16:0MX20:1
LM ID
LMPR01070371
Formula
C76H126O8
Exact Mass
Calculate m/z
1166.94527
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)
VARHQVKZWMQLEM-RNCUVRSCSA-N
InChi (Click to copy)
InChI=1S/C76H126O8/c1-13-15-17-19-21-23-25-27-28-29-30-32-34-36-38-40-42-54-70(78)84-68-60-72(9,10)76(82,74(12,80)62-68)58-56-66(6)52-46-50-64(4)48-44-43-47-63(3)49-45-51-65(5)55-57-75(81)71(7,8)59-67(61-73(75,11)79)83-69(77)53-41-39-37-35-33-31-26-24-22-20-18-16-14-2/h27-28,43-52,55-58,67-68,79-82H,13-26,29-42,53-54,59-62H2,1-12H3/b28-27-,44-43+,49-45+,50-46+,57-55+,58-56+,63-47+,64-48+,65-51+,66-52+/t67-,68-,73+,74+,75+,76+/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(CCCCCCCCC/C=C\CCCCCCCC)=O)C[C@@]1(C)C

Other Databases

PubChem CID
171120493

Calculated Physicochemical Properties

Heavy Atoms 84
Rings 2
Aromatic Rings 0
Rotatable Bonds 45
Van der Waals Molecular Volume 1337.28
Topological Polar Surface Area 133.52
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 8
logP 22.00
Molar Refractivity 359.74

Admin

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