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ScientificNameLabel
Alpha-carotene
PHCD compound ID : 4649
Chemical Names :
Alpha-carotene
Molecular Formula : C40H56
Molecular Weight : 536.438202
More Details :
Names & Synonyms: 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-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,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-1-cyclohex-2-enyl)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\[C@H]1C(=CCCC1(C)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/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+/t37-/m0/s1
InChi Key : InChIKey=ANVAOWXLWRTKGA-NTXLUARGSA-N
PubChem ID : 4369188
Rotatable bond count : 10 Rule of five : 1
Hydrogen bond acceptor count : 0 Ionization potential : 7.867328
Hydrogen bond donor count : 0 Electric dipole moment : 1.480
XLogP : 15.187 VDW volume : 646.681881
Molecular weight : 536.438202 HOMO-LUMO gap : 7.329000
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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