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Entry
CA00530                                                            

Classification
Carotenoid Name
Braunixanthin 2
IUPAC name Complex ketal derivative of beta,beta-caroten-4-one
Formula
C112H180O8
Molecular Weight 
1654.56 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/C112H180O8/c1-26-27-28-44-48-63-101(118-104-82-110(20,21)100(96(17)107(104)113)72-66-88(9)60-53-58-86(7)56-51-50-55-85(6)57-52-59-87(8)65-71-99-95(16)61-54-77-109(99,18)19)102(64-49-46-43-41-39-37-35-33-31-29-30-32-34-36-38-40-42-45-47-62-97-80-98(116-24)81-103(117-25)108(97)114)120-112(23,79-76-94(15)92(13)70-68-90(11)84(4)5)106-74-73-105(119-106)111(22,115)78-75-93(14)91(12)69-67-89(10)83(2)3/h50-53,55-60,65-66,71-72,80-81,89-90,93-94,101-102,104-106,114-115H,2,4,12-13,26-49,54,61-64,67-70,73-79,82H2,1,3,5-11,14-25H3/b51-50+,57-52+,58-53+,71-65+,72-66+,85-55+,86-56+,87-59+,88-60+
InChIKey
PXKODJFDSGMEKS-IQZPHRKQSA-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)CCCCCCCCCCCCCCCCCCCCCc1cc(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
38.262
Hydrogen Bond donors
(Lipinski's definition)
2
Hydrogen Bond Acceptors
(Lipinski's definition)
8
LipinskiFailures
2
Complexity of molecule
0.223
Number of heavy atoms
120
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
    196207-43-9
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