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ScientificNameLabel
Lupulon
PHCD compound ID : 2813
Chemical Names :
Lupulon
Molecular Formula : C26H38O4
Molecular Weight : 414.27701
More Details :
Names & Synonyms: 3,5-dihydroxy-2-(3-methylbutanoyl)-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one , 3,5-dihydroxy-4,6,6-tris(3-methylbut-2-enyl)-2-(3-methyl-1-oxobutyl)-1-cyclohexa-2,4-dienone , 2-(3-methylbutanoyl)-4,6,6-tris(3-methylbut-2-enyl)-3,5-bis(oxidanyl)cyclohexa-2,4-dien-1-one , 3,5-dihydroxy-2-isovaleryl-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
Smiles: CC(=CCC1=C(O)C(C(=O)C(=C1O)C(=O)CC(C)C)(CC=C(C)C)CC=C(C)C)C
InChi : InChI=1S/C26H38O4/c1-16(2)9-10-20-23(28)22(21(27)15-19(7)8)25(30)26(24(20)29,13-11-17(3)4)14-12-18(5)6/h9,11-12,19,28-29H,10,13-15H2,1-8H3
InChi Key : InChIKey=LSDULPZJLTZEFD-UHFFFAOYSA-N
PubChem ID : 68051
Rotatable bond count : 9 Rule of five : 1
Hydrogen bond acceptor count : 4 Ionization potential : 8.990464
Hydrogen bond donor count : 2 Electric dipole moment : 6.774
XLogP : 6.662 VDW volume : 462.601296
Molecular weight : 414.27701 HOMO-LUMO gap : 8.478000
Herb list :
Refrences & Litretures:
  
340.      Journal:'Food Anal. Methods'      Year:'2014'      Volume:'7'      Page:'1433'      DOI:'10.1007/s12161-013-9767-5'      Title:'Comparative Gas Chromatographic–Mass Spectrometric Evaluation of Hop (Humulus lupulus L.) Essential Oils and Extracts Obtained Using Different Sample Preparation Methods'
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