Structure Database (LMSD)

HO O O O O HO O O
Common Name
19'-Butanoyloxyfucoxanthin
Systematic Name
Synonyms
LM ID
LMPR01070059
Formula
C46H64O8
Exact Mass
Calculate m/z
744.46012
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)
NEKQVGDUHFTLGS-MFFPCINUSA-N
InChi (Click to copy)
InChI=1S/C46H64O8/c1-12-17-41(50)52-31-36(24-25-40-42(6,7)28-38(53-35(5)47)29-44(40,10)51)23-16-21-33(3)19-14-13-18-32(2)20-15-22-34(4)39(49)30-46-43(8,9)26-37(48)27-45(46,11)54-46/h13-16,18-24,37-38,48,51H,12,17,26-31H2,1-11H3/b14-13+,20-15+,21-16+,32-18+,33-19+,34-22+,36-23-/t25?,37-,38-,44+,45+,46-/m0/s1
SMILES (Click to copy)
[C@@]12(CC(=O)/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\COC(CCC)=O)/C=C=C3[C@@](O)(C)C[C@@H](OC(C)=O)CC3(C)C)O[C@]1(C)C[C@@H](O)CC2(C)C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Mytilus edulis (#6550)
Bivalvia (#6544)
Animal carotenoids. 32. Carotenoids of Mytilus edulis (edible mussel).,
Acta Chem Scand B, 1988
Pubmed ID: 3227741
unclassified Phaeocystis (#2636333)
Phaeocystis sp. clone 677-3 - a tropical Marine Planktonic Prymnesiophyte with fucoxanthin and 19'-acyloxyfucoxanthin as Chemosystematic Carotenoid Makers,
Biochem Syst Ecol

Other Databases

LIPIDBANK ID
VCA0057
PubChem CID
14160128

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 3
Aromatic Rings 0
Rotatable Bonds 17
Van der Waals Molecular Volume 805.92
Topological Polar Surface Area 122.66
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 10.73
Molar Refractivity 217.35

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Created at
-
Updated at
22nd Mar 2024