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ScientificNameLabel
9-cis-beta-Carotin
PHCD compound ID : 5378
Chemical Names :
9-cis-beta-Carotin
Molecular Formula : C40H56
Molecular Weight : 536.438202
More Details :
Names & Synonyms: 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15Z,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene , 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15Z,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-1-cyclohexenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene , 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15Z,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
Smiles: C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C)/C=C/C=C(\C=C\C1=C(C)CCCC1(C)C)/C
InChi : InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21-,34-22+
InChi Key : InChIKey=OENHQHLEOONYIE-BVZAMQQESA-N
PubChem ID : 9828626
Rotatable bond count : 10 Rule of five : 1
Hydrogen bond acceptor count : 0 Ionization potential : 7.810116
Hydrogen bond donor count : 0 Electric dipole moment : 0.594
XLogP : 14.734 VDW volume : 646.681881
Molecular weight : 536.438202 HOMO-LUMO gap : 7.218000
Herb list :
Refrences & Litretures:
  
887.      Journal:'Horticulturae'      Year:'2020'      Volume:'6'      Page:'25'      DOI:'10.3390/horticulturae6020025'      Title:'Alterations in the Chemical Composition of Spinach (Spinacia oleracea L.) as Provoked by Season and Moderately Limited Water Supply in Open Field Cultivation'
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