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Entry
CA00357                                                            

Classification
Carotenoid Name
Mactraxanthin
IUPAC name (3S,5R,6R,3'S,5'R,6'R)-5,6,5',6'-Tetrahydro-beta,beta-carotene-3,5,6,3',5',6'-hexol
Formula
C40H60O6
Molecular Weight 
636.88 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
9
Number of
conjugated multiple bonds 
9
Isomers 
InChI
InChI=1S/C40H60O6/c1-29(17-13-19-31(3)21-23-39(45)35(5,6)25-33(41)27-37(39,9)43)15-11-12-16-30(2)18-14-20-32(4)22-24-40(46)36(7,8)26-34(42)28-38(40,10)44/h11-24,33-34,41-46H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39+,40+/m0/s1
InChIKey
QOXCNWZDKKXAOL-AOXVFRMFSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@@]1(O)C(C)(C)C[C@@H](C[C@@]1(C)O)O)/C)/C)/C=C/C=C(/C=C/[C@@]1(O)C(C)(C)C[C@@H](C[C@@]1(C)O)O)\C
XLogP
7.786
Hydrogen Bond donors
(Lipinski's definition)
6
Hydrogen Bond Acceptors
(Lipinski's definition)
6
LipinskiFailures
2
Complexity of molecule
0.283
Number of heavy atoms
46
TPSA
(Topological Polar Surface Area) 
121.380 Å2
Source organisms

References

CAS
86105-69-3
Links to other DB
KNApSAcK: C00022934
MassBank: CA000078

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