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Entry
CA00415                                                            

Classification
Carotenoid Name
Neochrome;
Trollichrome: Trollichrom;
Neochrome b;
all-trans-Neochrome;
all-trans-Trollichrome
IUPAC name (3S,5R,6R,3'S,5'R,8'RS)-5',8'-Epoxy-6,7-didehydro-5,6,5',8'-tetrahydro-beta,beta-carotene-3,5,3'-triol
Formula
C40H56O4
Molecular Weight 
600.848 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
8
Number of
conjugated multiple bonds 
8
Isomers 
InChI
InChI=1S/C40H56O4/c1-28(17-13-18-30(3)21-22-35-37(5,6)24-32(41)26-39(35,9)43)15-11-12-16-29(2)19-14-20-31(4)34-23-36-38(7,8)25-33(42)27-40(36,10)44-34/h11-21,23,32-34,41-43H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t22-,32-,33-,34?,39+,40+/m0/s1
InChIKey
ZVKXPPXCNUMUOR-NLVFUJAPSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C1C=C2[C@@](O1)(C)C[C@H](CC2(C)C)O)/C)/C)/C=C/C=C(/C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)O)\C
XLogP
9.065
Hydrogen Bond donors
(Lipinski's definition)
3
Hydrogen Bond Acceptors
(Lipinski's definition)
4
LipinskiFailures
1
Complexity of molecule
0.310
Number of heavy atoms
44
TPSA
(Topological Polar Surface Area) 
69.920 Å2
Source organisms
Chlorella pyrenoidosa (Ref.21) - Green alga: Trebouxiophyceae
Fucus serratus (Ref.53) - Brown alga: Fucaceae
Fucus vesiculosus (Ref.53) - Brown alga: Fucaceae
Ascophyllum nodosum (Ref.53) - Brown alga: Fucaceae
Laminaria digitata (Ref.53) - Brown alga: Laminariaceae
Camellia sinensis (Ref.215) - Land plant: tea, black tea, Camellia sinensis L.
References
  • Ref.21 : B. Stephen Inbaraj, J.T. Chien, B. H. Chen. (2005); "Improved high performance liquid chromatographic method for determination of carotenoids in the microalga Chlorella pyrenoidosa".
  • Ref.53 : G. Nybraaten, and S. L. Jensen, Acta Chem. Scand. Ser. B, 28,(1974), 485, "Algal Carotenoids. XII. * Chemical Reactions of Carotenoids with 2-Hydroxylated beta-Rings".
  • Ref.215 : Taylor, Sarah; Baker, David; Owuor, Philip; Orchard, John; Othieno, Caleb; Gay, Clifton, Taylor, Sarah; Baker, David; Owuor, Philip; Orchard, John; Othieno, Caleb; Gay, Clifton, "A model for predicting black tea quality from the carotenoid and chlorophyll composition of fresh green tea leaf".
  • CAS
    25548-02-1
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