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Entry
CA00651                                                            

Classification
Carotenoid Name
Muricellaxanthin
IUPAC name (3S,5R,6R,6'S)-19-Ethanoyloxy-3,5,6'-trihydroxy-6,7-didehydro-5,6,7',8'-tetrahydro-beta,epsilon-carotene-3',8'-dione
Formula
C42H56O7
Molecular Weight 
672.868 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
9 and 2 including two ketones (11 in total)
Number of
conjugated multiple bonds 
9 and 2 including two ketones (11 in total)
Isomers 
InChI
InChI=1S/C42H56O7/c1-29(17-13-19-31(3)37(46)27-42(48)32(4)23-35(44)25-40(42,8)9)15-11-12-16-30(2)18-14-20-34(28-49-33(5)43)21-22-38-39(6,7)24-36(45)26-41(38,10)47/h11-21,23,36,45,47-48H,24-28H2,1-10H3/b12-11+,17-13+,18-14+,29-15+,30-16+,31-19+,34-20-/t22-,36-,41+,42+/m0/s1
InChIKey
QNSKAMRZYAIYJY-TXWUGDAESA-N
Canonical SMILES
CC(=O)OC/C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C(=O)C[C@@]1(O)C(=CC(=O)CC1(C)C)C)/C)/C)\C)/C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)O
XLogP
7.304
Hydrogen Bond donors
(Lipinski's definition)
3
Hydrogen Bond Acceptors
(Lipinski's definition)
7
LipinskiFailures
2
Complexity of molecule
0.286
Number of heavy atoms
49
TPSA
(Topological Polar Surface Area) 
121.130 Å2
Source organisms
Muricella sp. (Ref.478) - Soft coral; The dark-red gorgonian, sea whip, sea fan
References
  • Ref.478 : Jung-Rae Rho, Youngwan Seo, Ki Woong Cho, Jun-Im Song, and Jongheon Shin, Bull Korean Chem. Soc. 1996, Vol.17, No.6, 529, "Isolation of a New Carotenoid Pigment from an Undescribed Gorgonian of the Genus Muricella".
  • CAS
    178460-53-2
    Links to other DB
    KNApSAcK: C00023070

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