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Entry
CA00595                                                            

Classification
Carotenoid Name
α-Isocryptoxanthin;
alpha-Isocryptoxanthin
IUPAC name (4R,6'R)-beta,epsilon-Caroten-4-ol
Formula
C40H56O
Molecular Weight 
552.848 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
10
Number of
conjugated multiple bonds 
10
Isomers 
InChI
InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-28-39(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-37-35(6)38(41)27-29-40(37,9)10/h11-14,16-26,36,38,41H,15,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-,38+/m0/s1
InChIKey
XKZNJISAWCILGX-TXARODSRSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)[C@H](O)CCC1(C)C)/C)/C)/C=C/C=C(/C=C/[C@H]1C(=CCCC1(C)C)C)\C
XLogP
13.157
Hydrogen Bond donors
(Lipinski's definition)
1
Hydrogen Bond Acceptors
(Lipinski's definition)
1
LipinskiFailures
1
Complexity of molecule
0.309
Number of heavy atoms
41
TPSA
(Topological Polar Surface Area) 
20.230 Å2
Source organisms
Heliocidaris erythrogramma  - Sea urchin
Heliocidaris tuberculata  - Sea urchin
References

CAS
152698-43-6
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