Carotenoids obi
All carotenoids     All organisms   Feedback
Carotenoids DB          Carotenoids DB: CA00557   
[   About  |   Help  |   Search carotenoid entry  |   Search organism entry  |   Search similar carotenoids  |   Predict biological activities of this carotenoid  |   Search possible pathways   ]
Entry
CA00557                                                            

Classification
Carotenoid Name
Fucoxanthin 3-acetate
IUPAC name (3S,5R,6S,3'S,5'R,6'R)-5,6-Epoxy-3,3'-diethanoyloxy-5'-hydroxy-6',7'-didehydro-5,6,7,8,5',6'-hexahydro-beta,beta-caroten-8-one
Formula
C44H60O7
Molecular Weight 
700.92 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
9 including one ketone (9 in total)
Number of
conjugated multiple bonds 
9 including one ketone (9 in total)
Isomers 
InChI
InChI=1S/C44H60O7/c1-30(19-15-20-32(3)23-24-39-40(7,8)25-36(49-34(5)45)27-42(39,11)48)17-13-14-18-31(2)21-16-22-33(4)38(47)29-44-41(9,10)26-37(50-35(6)46)28-43(44,12)51-44/h13-23,36-37,48H,25-29H2,1-12H3/b14-13+,19-15+,21-16+,30-17+,31-18+,32-20+,33-22+/t24-,36-,37-,42+,43+,44-/m0/s1
InChIKey
OKMNTAQZMKYJIR-TVEXGBQHSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)C[C@]12O[C@]2(C)C[C@H](CC1(C)C)OC(=O)C)/C)/C)/C=C/C=C(/C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)OC(=O)C)\C
XLogP
10.614
Hydrogen Bond donors
(Lipinski's definition)
1
Hydrogen Bond Acceptors
(Lipinski's definition)
7
LipinskiFailures
2
Complexity of molecule
0.279
Number of heavy atoms
51
TPSA
(Topological Polar Surface Area) 
102.430 Å2
Source organisms
Gymnodinium galatheanum  - Alga: Dinoflagellate
References

CAS
326806-02-4
Links to other DB
MassBank: CA000121, CA000058

   Search other references with Google Scholar