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Entry
CA00509                                                            

Classification
Carotenoid Name
Isomytiloxanthin
IUPAC name (5R,6R,3'R)-6,3'-Dihydroxy-7',8'-didehydro-5,6,7,8-tetrahydro-beta,beta-carotene-3,8-dione
Formula
C40H54O4
Molecular Weight 
598.832 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
8 including one ketone (8 in total)
Number of
conjugated multiple bonds 
10 including one ketone (10 in total)
Isomers 
InChI
InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-36-32(5)23-34(41)25-38(36,7)8)15-11-12-16-29(2)19-14-20-31(4)37(43)27-40(44)33(6)24-35(42)26-39(40,9)10/h11-20,33-34,41,44H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t33-,34-,40-/m1/s1
InChIKey
BNDHJHDWBOVXQE-BDOHRGHCSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)C[C@@]1(O)[C@H](C)CC(=O)CC1(C)C)/C)/C)/C=C/C=C(/C#CC1=C(C)C[C@H](CC1(C)C)O)\C
XLogP
8.457
Hydrogen Bond donors
(Lipinski's definition)
2
Hydrogen Bond Acceptors
(Lipinski's definition)
4
LipinskiFailures
1
Complexity of molecule
0.306
Number of heavy atoms
44
TPSA
(Topological Polar Surface Area) 
74.600 Å2
Source organisms

References

CAS
50906-60-0
Links to other DB
KNApSAcK: C00023054

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