Structure Database (LMSD)

Common Name
Mactraxanthin 3-linolenate 3'-palmitoleate
Systematic Name
Mactraxanthin 3-(9Z,12Z,15Z-hexadecatrienoate) 3'-(9Z-hexadecenoate)
Synonyms
  • 16:1MX18:3
LM ID
LMPR01070392
Formula
C74H116O8
Exact Mass
Calculate m/z
1132.86702
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)
LSLDMUKIJNJAMU-XRVLTUTASA-N
InChi (Click to copy)
InChI=1S/C74H116O8/c1-13-15-17-19-21-23-25-27-28-30-32-34-36-38-40-52-68(76)82-66-58-70(9,10)74(80,72(12,78)60-66)56-54-64(6)50-44-48-62(4)46-42-41-45-61(3)47-43-49-63(5)53-55-73(79)69(7,8)57-65(59-71(73,11)77)81-67(75)51-39-37-35-33-31-29-26-24-22-20-18-16-14-2/h15,17,21,23-24,26-28,41-50,53-56,65-66,77-80H,13-14,16,18-20,22,25,29-40,51-52,57-60H2,1-12H3/b17-15-,23-21-,26-24-,28-27-,42-41+,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)CCCCCCC/C=C\CCCCCC)C[C@]2(C)C)\C)\C)[C@@](O)(C)C[C@@H](OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)C[C@@]1(C)C

Other Databases

PubChem CID
171120502

Calculated Physicochemical Properties

Heavy Atoms 82
Rings 2
Aromatic Rings 0
Rotatable Bonds 40
Van der Waals Molecular Volume 1294.76
Topological Polar Surface Area 133.52
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 8
logP 20.55
Molar Refractivity 350.22

Admin

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