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Entry
CA00731                                                            

Classification
Carotenoid Name
Aaptopurpurin
IUPAC name 3-Methoxy-beta,chi-carotene
Formula
C41H54O
Molecular Weight 
562.842 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
13
Number of
conjugated multiple bonds 
13
Isomers 
InChI
InChI=1S/C41H54O/c1-30(18-14-20-32(3)22-25-38-26-24-34(5)36(7)37(38)8)16-12-13-17-31(2)19-15-21-33(4)23-27-40-35(6)28-39(42-11)29-41(40,9)10/h12-27,39H,28-29H2,1-11H3/b13-12+,18-14+,19-15+,25-22+,27-23+,30-16+,31-17+,32-20+,33-21+
InChIKey
RHCKURBVJKJSII-CVFYESQASA-N
Canonical SMILES
COC1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/c1ccc(c(c1C)C)C)\C)\C)/C)/C)C
XLogP
14.653
Hydrogen Bond donors
(Lipinski's definition)
0
Hydrogen Bond Acceptors
(Lipinski's definition)
1
LipinskiFailures
2
Complexity of molecule
0.312
Number of heavy atoms
42
TPSA
(Topological Polar Surface Area) 
9.230 Å2
Source organisms
Aaptos aaptos (Ref.289) - Sea sponge
References
  • Ref.289 : 田中淑人, 伊藤良仁, 日本水産學會誌 51(10), 1743-1743, 1985-10, "海綿動物Aaptos aaptos中の新カロテノイドAaptopurpurinの構造".
  • CAS
    100288-41-3
    Links to other DB
    KNApSAcK: C00022843
    LipidBank: VCA1148

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