Structure Database (LMSD)

Common Name
19'-Hexanoyloxyfucoxanthin
Systematic Name
(3S,5R,6S,3'S,5'R,6'S)-5,6-Epoxy-3'-ethanoyloxy-19'-hexanoyloxy-3,5'-dihydroxy-6',7'-didehydro-5,6,7,8,5',6'-hexahydro-β,β-caroten-8-one
Synonyms
LM ID
LMPR01070847
Formula
C48H68O8
Exact Mass
Calculate m/z
772.49142
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

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Coccolithus (#97491)
New fucoxanthin-related carotenoids from Coccolithus huxleyi,
Phytochemistry, 1976

String Representations

InChiKey (Click to copy)
AJKIHQWOELANGE-ISZZXZAVSA-N
InChi (Click to copy)
InChI=1S/C48H68O8/c1-12-13-14-25-43(52)54-33-38(26-27-42-44(6,7)30-40(55-37(5)49)31-46(42,10)53)24-18-22-35(3)20-16-15-19-34(2)21-17-23-36(4)41(51)32-48-45(8,9)28-39(50)29-47(48,11)56-48/h15-24,26,39-40,50,53H,12-14,25,28-33H2,1-11H3/b16-15+,21-17+,22-18+,34-19+,35-20+,36-23+,38-24-/t27-,39-,40-,46+,47+,48-/m0/s1
SMILES (Click to copy)
C(=O)(C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\COC(=O)CCCCC)/C=[C@@]=C1[C@](C)(O)C[C@@H](OC(=O)C)CC1(C)C

Other Databases

PubChem CID
6443044
Carotenoid ID
CA00562

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 3
Aromatic Rings
Rotatable Bonds 19
Van der Waals Molecular Volume 840.52
Topological Polar Surface Area 122.66
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 11.51
Molar Refractivity 226.58

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Created at
17th Nov 2021
Updated at
17th Dec 2021