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ScientificNameLabel
Antheraxanthin
PHCD compound ID : 4642
Chemical Names :
Antheraxanthin
Molecular Formula : C40H56O3
Molecular Weight : 584.422946
More Details :
Names & Synonyms: (1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethyl-cyclohexen-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol , (1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethyl-1-cyclohexenyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol , (1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol , (1R,3S,6S)-1,5,5-trimethyl-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4R)-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1.0]heptan-3-ol
Smiles: C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/C1=C(C)C[C@H](CC1(C)C)O)\C
InChi : InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40+/m1/s1
InChi Key : InChIKey=OFNSUWBAQRCHAV-OYQUVCAXSA-N
PubChem ID : 5281223
Rotatable bond count : 10 Rule of five : 1
Hydrogen bond acceptor count : 3 Ionization potential : 7.987240
Hydrogen bond donor count : 2 Electric dipole moment : 1.463
XLogP : 9.764 VDW volume : 663.332561
Molecular weight : 584.422946 HOMO-LUMO gap : 7.347000
Herb list :
Refrences & Litretures:
  
733.      Journal:'Acta Biologica Szegediensis'      Year:'2003'      Volume:'47'      Page:'37'      DOI:''      Title:'HPLC analysis of carotenoids in four varieties of Calendula officinalis L. flowers'
876.      Journal:'Food Chemistry'      Year:'2010'      Volume:'123'      Page:'351'      DOI:'10.1016/j.foodchem.2010.04.042'      Title:'Antioxidants in spring leaves of Oxalis acetosella L'
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