Structure Database (LMSD)

HO O HO O O OH OH O
Common Name
Mactraxanthin 3,3'-dipalmitoleate
Systematic Name
Mactraxanthin 3-(9Z-hexadecenoate) 3'-(9Z-hexadecenoate)
Synonyms
  • 16:1MX16:1
LM ID
LMPR01070390
Formula
C72H116O8
Exact Mass
Calculate m/z
1108.86702
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
GMFJANYNKVBMDQ-IESMDIKRSA-N
InChi (Click to copy)
InChI=1S/C72H116O8/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-49-65(73)79-63-55-67(7,8)71(77,69(11,75)57-63)53-51-61(5)47-41-45-59(3)43-39-40-44-60(4)46-42-48-62(6)52-54-72(78)68(9,10)56-64(58-70(72,12)76)80-66(74)50-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h23-26,39-48,51-54,63-64,75-78H,13-22,27-38,49-50,55-58H2,1-12H3/b25-23-,26-24-,40-39+,45-41+,46-42+,53-51+,54-52+,59-43+,60-44+,61-47+,62-48+/t63-,64-,69+,70+,71+,72+/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)CCCCCCC/C=C\CCCCCC)C[C@]2(C)C)\C)\C)[C@@](O)(C)C[C@@H](OC(CCCCCCC/C=C\CCCCCC)=O)C[C@@]1(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

Other Databases

PubChem CID
171120489

Calculated Physicochemical Properties

Heavy Atoms 80
Rings 2
Aromatic Rings 0
Rotatable Bonds 40
Van der Waals Molecular Volume 1265.44
Topological Polar Surface Area 133.52
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 8
logP 20.21
Molar Refractivity 341.17

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Created at
17th Jul 2019
Updated at
17th Jul 2019