Structure Database (LMSD)

Common Name
Mactraxanthin 3-heptadecanoate 3'-palmitate
Systematic Name
Mactraxanthin 3-heptadecanoate 3'-hexadecanoate
Synonyms
  • 16:0MX17:0
LM ID
LMPR01070369
Formula
C73H122O8
Exact Mass
Calculate m/z
1126.91397
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)
KVAIYIXARUNJIP-SDQJLGNSSA-N
InChi (Click to copy)
InChI=1S/C73H122O8/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-39-51-67(75)81-65-57-69(9,10)73(79,71(12,77)59-65)55-53-63(6)49-43-47-61(4)45-41-40-44-60(3)46-42-48-62(5)52-54-72(78)68(7,8)56-64(58-70(72,11)76)80-66(74)50-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h40-49,52-55,64-65,76-79H,13-39,50-51,56-59H2,1-12H3/b41-40+,46-42+,47-43+,54-52+,55-53+,60-44+,61-45+,62-48+,63-49+/t64-,65-,70+,71+,72+,73+/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(CCCCCCCCCCCCCCCC)=O)C[C@@]1(C)C

Other Databases

PubChem CID
171120496

Calculated Physicochemical Properties

Heavy Atoms 81
Rings 2
Aromatic Rings 0
Rotatable Bonds 43
Van der Waals Molecular Volume 1288.02
Topological Polar Surface Area 133.52
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 8
logP 21.05
Molar Refractivity 345.98

Admin

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