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ScientificNameLabel
cryptoxanthin
PHCD compound ID : 2757
Chemical Names :
cryptoxanthin
Molecular Formula : C40H56O1
Molecular Weight : 552.433116
More Details :
Names & Synonyms: (1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol , (1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-1-cyclohexenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1-cyclohex-3-enol
Smiles: O[C@@H]1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C)/C)/C)C
InChi : InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23-26,36,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-/m1/s1
InChi Key : InChIKey=DMASLKHVQRHNES-FKKUPVFPSA-N
PubChem ID : 5281235
Rotatable bond count : 10 Rule of five : 1
Hydrogen bond acceptor count : 1 Ionization potential : 7.907280
Hydrogen bond donor count : 1 Electric dipole moment : 2.191
XLogP : 12.649 VDW volume : 655.472107
Molecular weight : 552.433116 HOMO-LUMO gap : 7.367000
Herb list :
Refrences & Litretures:
  
316.      Journal:'Rev Bras Farmacogn'      Year:'2013'      Volume:'23'      Page:'948'      DOI:''      Title:'Common mullein, pharmacological and chemical aspects'
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