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Entry
CA01246                                                            
Classification
Carotenoid Name
Aesculaxanthin
IUPAC name (all-E,3R)-3-Hydroxy-6'-apo-beta-caroten-6'-al
Formula
C32H42O2
Molecular Weight 
458.656 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
11 including one aldehyde (11 in total )
Number of
conjugated multiple bonds 
11 including one aldehyde (11 in total )
Isomers 
InChI
InChI=1S/C32H42O2/c1-25(15-10-17-27(3)19-12-22-33)13-8-9-14-26(2)16-11-18-28(4)20-21-31-29(5)23-30(34)24-32(31,6)7/h8-22,30,34H,23-24H2,1-7H3/b9-8+,15-10+,16-11+,19-12+,21-20+,25-13+,26-14+,27-17+,28-18+/t30-/m1/s1
InChIKey
XKHIQCGFLUMFAH-MPWWCMQKSA-N
Canonical SMILES
O=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)C[C@H](CC1(C)C)O)\C)\C)/C)/C
XLogP
8.504
Hydrogen Bond donors
(Lipinski's definition)
1
Hydrogen Bond Acceptors
(Lipinski's definition)
2
LipinskiFailures
1
Complexity of molecule
0.079
Number of heavy atoms
34
TPSA
(Topological Polar Surface Area) 
37.300 Å2
Reaction
Pathway
Major carotenoid information
Main carotenoid of the pollens of horse-chestnut Aesculus hippocastanum (Ref.781).
Minor carotenoid information

Source organisms
Aesculus hippocastanum (Ref.781) - Land plant: pollens of European horse chestnut (Streptophyta - Sapindaceae)
References
  • Ref.781: Jozsef Deli et al., Helvetica Chimica Acta - Vol. 81 (1998), "Aesculaxanthin, a New Carotenoid Isolated from Pollens of Aesculus hippocastanum", DOI: 10.1002/(SICI)1522-2675(19981007)81:10<1815::AID-HLCA1815>3.0.CO;2-R.
    • CAS

    Links to other DB

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