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Entry
CA00531                                                            

Classification
Carotenoid Name
Braunixanthins
IUPAC name Complex ether dericative of 3-hydroxy-beta,beta-caroten-4-one
Formula
C113H182O8
Molecular Weight 
1668.586 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/C113H182O8/c1-26-27-28-29-46-49-64-103(120-106-82-111(20,21)102(97(17)108(106)114)73-67-89(9)61-54-59-87(7)57-52-51-56-86(6)58-53-60-88(8)66-72-101-96(16)62-55-76-110(101,18)19)104(65-50-47-44-42-40-38-36-34-32-30-31-33-35-37-39-41-43-45-48-63-98-79-100(117-24)81-105(118-25)109(98)115)121-113(23,78-75-95(15)93(13)71-69-91(11)85(4)5)99-80-107(119-83-99)112(22,116)77-74-94(14)92(12)70-68-90(10)84(2)3/h51-54,56-61,66-67,72-73,79,81,90-91,94-95,99,103-104,106-107,115-116H,2,4,12-13,26-50,55,62-65,68-71,74-78,80,82-83H2,1,3,5-11,14-25H3/b52-51+,58-53+,59-54+,72-66+,73-67+,86-56+,87-57+,88-60+,89-61+
InChIKey
BNVUNYCIPIEHRE-GMQIWEQNSA-N
Canonical SMILES
CCCCCCCCC(C(OC(C1COC(C1)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
38.668
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
121
TPSA
(Topological Polar Surface Area) 
103.680 Å2
Source organisms
Botryococcus braunii B race  - Green alga: Trebouxiophyceae
References

CAS
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