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Entry
CA00619                                                            

Classification
Carotenoid Name
Loroxanthin decenoate
IUPAC name (3R,3'R,6'R)-19-Dec-2-enoyloxy-beta,epsilon-carotene-3,3'-diol
Formula
C50H72O4
Molecular Weight 
737.076 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
10 and 2 (12 in total)
Number of
conjugated multiple bonds 
10 and 2 (12 in total)
Isomers 
InChI
InChI=1S/C50H72O4/c1-11-12-13-14-15-16-17-28-48(53)54-37-43(30-32-47-42(6)34-45(52)36-50(47,9)10)27-21-26-39(3)23-19-18-22-38(2)24-20-25-40(4)29-31-46-41(5)33-44(51)35-49(46,7)8/h17-33,44-46,51-52H,11-16,34-37H2,1-10H3/b19-18+,24-20+,26-21+,28-17+,31-29+,32-30+,38-22+,39-23+,40-25+,43-27-/t44-,45+,46?/m0/s1
InChIKey
GHKJJUCQVSCWKQ-ZASBTPHMSA-N
Canonical SMILES
CCCCCCC/C=C/C(=O)OC/C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C1C(=C[C@@H](CC1(C)C)O)C)/C)/C)\C)/C=C/C1=C(C)C[C@H](CC1(C)C)O
XLogP
14.267
Hydrogen Bond donors
(Lipinski's definition)
2
Hydrogen Bond Acceptors
(Lipinski's definition)
4
LipinskiFailures
2
Complexity of molecule
0.238
Number of heavy atoms
54
TPSA
(Topological Polar Surface Area) 
66.760 Å2
Source organisms
Tetraselmis chui (Ref.48) - Green alga: Chlorodendraceae
Tetraselmis marina (Ref.48) - Green alga: Chlorodendraceae
Tetraselmis rubens (Ref.48) - Green alga: Chlorodendraceae
Tetraselmis subcordiformis (Ref.48) - Green alga: Chlorodendraceae
Tetraselmis suecica (Ref.48) - Green alga: Chlorodendraceae
Tetraselmis tetrathele (Ref.48) - Green alga: Chlorodendraceae
Pyramimonas parkeae (Ref.48) - Green alga: Prasinophyte
Tetraselmis chui  - Green alga: Chlorodendraceae
Tetraselmis marina  - Green alga: Chlorodendraceae
Tetraselmis rubens  - Green alga: Chlorodendraceae
Tetraselmis subcordiformis  - Green alga: Chlorodendraceae
Tetraselmis suecica  - Green alga: Chlorodendraceae
Tetraselmis tetrathele  - Green alga: Chlorodendraceae
Pyramimonas parkeae  - Green alga: Prasinophyte
References
  • Ref.48 : Jose L. Carrido, Francisco Rodriguez, and Mannuel Zapata J. Phycol. 15, 366-374 (2009) "Occurrence of Loroxanthin, Loroxanthin decenoate, and Loroxanthin dodecenoate in Tetraselmis species (Prasinophyceae, Chlorophyta)".
  • CAS
    1253404-52-2
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