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Entry
CA00529                                                            

Classification
Carotenoid Name
Braunixanthin 1
IUPAC name Complex ketal derivative of beta,beta-caroten-4-one
Formula
C110H176O8
Molecular Weight 
1626.508 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
12 and 3 including one ketone (15 in total)
Number of
conjugated multiple bonds 
12 and 3 including one ketone (15 in total)
Isomers 
InChI
InChI=1S/C110H176O8/c1-26-27-28-42-46-61-99(116-102-80-108(20,21)98(94(17)105(102)111)70-64-86(9)58-51-56-84(7)54-49-48-53-83(6)55-50-57-85(8)63-69-97-93(16)59-52-75-107(97,18)19)100(62-47-44-41-39-37-35-33-31-29-30-32-34-36-38-40-43-45-60-95-78-96(114-24)79-101(115-25)106(95)112)118-110(23,77-74-92(15)90(13)68-66-88(11)82(4)5)104-72-71-103(117-104)109(22,113)76-73-91(14)89(12)67-65-87(10)81(2)3/h48-51,53-58,63-64,69-70,78-79,87-88,91-92,99-100,102-104,112-113H,2,4,12-13,26-47,52,59-62,65-68,71-77,80H2,1,3,5-11,14-25H3/b49-48+,55-50+,56-51+,69-63+,70-64+,83-53+,84-54+,85-57+,86-58+
InChIKey
KZGAYNQLIQUYHL-ZSDMINCTSA-N
Canonical SMILES
CCCCCCCC(C(OC(C1CCC(O1)C(CCC(C(=C)CCC(C(=C)C)C)C)(O)C)(CCC(C(=C)CCC(C(=C)C)C)C)C)CCCCCCCCCCCCCCCCCCCc1cc(OC)cc(c1O)OC)OC1CC(C)(C)C(=C(C1=O)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C)/C)/C
XLogP
37.124
Hydrogen Bond donors
(Lipinski's definition)
2
Hydrogen Bond Acceptors
(Lipinski's definition)
8
LipinskiFailures
2
Complexity of molecule
0.221
Number of heavy atoms
118
TPSA
(Topological Polar Surface Area) 
103.680 Å2
Source organisms
Botryococcus braunii Kawaguchi-1 (Ref.301) - Green alga: Trebouxiophyceae
References
  • Ref.301 : Tonegawa, Izumi; Okada, Shigeru; Murakami, Masahiro; Yamaguchi, Katsumi, Fisheries Science¬†(1998),¬†64(2),¬†305-308., "Pigment composition of the green microalga Botryococcus braunii Kawaguchi-1".
  • CAS
    196207-41-7
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