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ScientificNameLabel
Mutatoxanthin
PHCD compound ID : 4644
Chemical Names :
Mutatoxanthin
Molecular Formula : C40H56O3
Molecular Weight : 584.422946
More Details :
Names & Synonyms: (6S,7aR)-2-[(1Z,3E,5E,7E,9E,11E,13E,15E)-16-[(4R)-4-hydroxy-2,6,6-trimethyl-cyclohexen-1-yl]-1,5,10,14-tetramethyl-hexadeca-1,3,5,7,9,11,13,15-octaenyl]-4,4,7a-trimethyl-2,5,6,7-tetrahydrobenzofuran-6-ol , (6S,7aR)-2-[(2Z,4E,6E,8E,10E,12E,14E,16E)-17-[(4R)-4-hydroxy-2,6,6-trimethyl-1-cyclohexenyl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydrobenzofuran-6-ol , (6S,7aR)-2-[(2Z,4E,6E,8E,10E,12E,14E,16E)-17-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol , (6S,7aR)-4,4,7a-trimethyl-2-[(2Z,4E,6E,8E,10E,12E,14E,16E)-6,11,15-trimethyl-17-[(4R)-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,5,6,7-tetrahydro-1-benzofuran-6-ol
Smiles: C/C(=C\C=C\C=C(\C=C\C=C(/[C@H]1C=C2[C@@](O1)(C)C[C@H](CC2(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/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-22,24,33-34,36,41-42H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20-/t33-,34+,36-,40-/m1/s1
InChi Key : InChIKey=IFYMEZNJCAQUME-QNVOBBIWSA-N
PubChem ID : 102437436
Rotatable bond count : 9 Rule of five : 1
Hydrogen bond acceptor count : 3 Ionization potential : 7.989018
Hydrogen bond donor count : 2 Electric dipole moment : 4.050
XLogP : 8.51 VDW volume : 663.332561
Molecular weight : 584.422946 HOMO-LUMO gap : 7.453000
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'
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