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Entry
CA00292                                                            

Classification
Carotenoid Name
β-Apo-2'-carotenal;
beta-Apo-2'-carotenal
IUPAC name 3',4'-Didehydro-2'-apo-beta,psi-caroten-2'-al
Formula
C37H48O
Molecular Weight 
508.754 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
13 including one aldehyde (13 in total)
Number of
conjugated multiple bonds 
13 including one aldehyde (13 in total)
Isomers 
InChI
InChI=1S/C37H48O/c1-30(18-11-20-32(3)21-12-22-33(4)24-15-29-38)16-9-10-17-31(2)19-13-23-34(5)26-27-36-35(6)25-14-28-37(36,7)8/h9-13,15-24,26-27,29H,14,25,28H2,1-8H3/b10-9+,18-11+,19-13+,21-12+,24-15+,27-26+,30-16+,31-17+,32-20+,33-22+,34-23+
InChIKey
BHSZYKGHISLXHM-NXQDGPRDSA-N
Canonical SMILES
O=C/C=C/C(=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)/C
XLogP
12.369
Hydrogen Bond donors
(Lipinski's definition)
0
Hydrogen Bond Acceptors
(Lipinski's definition)
1
LipinskiFailures
2
Complexity of molecule
0.070
Number of heavy atoms
38
TPSA
(Topological Polar Surface Area) 
17.070 Å2
Source organisms
Aplysia depilans  - depilatory sea hare
References

CAS
5525-46-2
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