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ScientificNameLabel
Kaempferol-7-O-neohesperidoside
PHCD compound ID : 4106
Chemical Names :
Kaempferol-7-O-neohesperidoside
Molecular Formula : C27H30O15
Molecular Weight : 594.15847
More Details :
Names & Synonyms: 7-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl]oxy-3,5-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one , 7-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyl-2-oxanyl)oxy]-2-oxanyl]oxy]-3,5-dihydroxy-2-(4-hydroxyphenyl)-1-benzopyran-4-one , 7-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one , 7-[6-(hydroxymethyl)-3-[6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-(4-hydroxyphenyl)-3,5-bis(oxidanyl)chromen-4-one , 7-[4,5-dihydroxy-6-methylol-3-(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl]oxy-3,5-dihydroxy-2-(4-hydroxyphenyl)chromone
Smiles: OC[C@H]1O[C@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O)c2ccc(cc2)O)[C@H]([C@@H]([C@@H]1O)O)O[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1O)O)O
InChi : InChI=1S/C27H30O15/c1-9-17(31)20(34)23(37)26(38-9)42-25-21(35)18(32)15(8-28)41-27(25)39-12-6-13(30)16-14(7-12)40-24(22(36)19(16)33)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-21,23,25-32,34-37H,8H2,1H3/t9-,15-,17-,18-,20-,21-,23-,25+,26+,27+/m1/s1
InChi Key : InChIKey=ZEJXENDZTYVXDP-WZBARCIASA-N
PubChem ID : 22178437
Rotatable bond count : 6 Rule of five : 2
Hydrogen bond acceptor count : 15 Ionization potential : 9.020311
Hydrogen bond donor count : 9 Electric dipole moment : 3.870
XLogP : -0.654 VDW volume : 502.727481
Molecular weight : 594.15847 HOMO-LUMO gap : 7.803000
Herb list :
Refrences & Litretures:
  
569.      Journal:'J. Mass Spectrom'      Year:'2003'      Volume:'38'      Page:'35'      DOI:'10.1002/jms.395'      Title:'Liquid chromatographic/electrospray ionization tandem mass spectrometric study of the phenolic composition of cocoa (Theobroma cacao)'
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