Structure Database (LMSD)
Common Name
Mactraxanthin 3-heptadecanoate 3'-palmitoleate
Systematic Name
Mactraxanthin 3-heptadecanoate 3'-(9Z-hexadecenoate)
Synonyms
- 16:1MX17:0
3D model of Mactraxanthin 3-heptadecanoate 3'-palmitoleate
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
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
J Chromatogr A, 2017
Pubmed ID:
28750733
String Representations
InChiKey (Click to copy)
GKEYNLHCLHUKKE-RMBYOWBHSA-N
InChi (Click to copy)
InChI=1S/C73H120O8/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/h24,26,40-49,52-55,64-65,76-79H,13-23,25,27-39,50-51,56-59H2,1-12H3/b26-24-,41-40+,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)CCCCCCC/C=C\CCCCCC)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
Calculated Physicochemical Properties
Heavy Atoms
81
Rings
2
Aromatic Rings
0
Rotatable Bonds
42
Van der Waals Molecular Volume
1285.38
Topological Polar Surface Area
133.52
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
8
logP
20.83
Molar Refractivity
345.88
Admin
Created at
17th Jul 2019
Updated at
17th Jul 2019