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ScientificNameLabel
Isohumulone
PHCD compound ID : 2812
Chemical Names :
Isohumulone
Molecular Formula : C21H30O5
Molecular Weight : 362.209324
More Details :
Names & Synonyms: 3,4-dihydroxy-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one , 3,4-dihydroxy-5-(3-methylbut-2-enyl)-2-(3-methyl-1-oxobutyl)-4-(4-methyl-1-oxopent-3-enyl)-1-cyclopent-2-enone , 2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)-3,4-bis(oxidanyl)cyclopent-2-en-1-one , 3,4-dihydroxy-2-isovaleryl-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one
Smiles: CC(CC(=O)C1=C(O)[C@@]([C@@H](C1=O)CC=C(C)C)(O)C(=O)CC=C(C)C)C
InChi : InChI=1S/C21H30O5/c1-12(2)7-9-15-19(24)18(16(22)11-14(5)6)20(25)21(15,26)17(23)10-8-13(3)4/h7-8,14-15,25-26H,9-11H2,1-6H3/t15-,21+/m1/s1
InChi Key : InChIKey=QARXXMMQVDCYGZ-VFNWGFHPSA-N
PubChem ID : 93090
Rotatable bond count : 8 Rule of five : 0
Hydrogen bond acceptor count : 5 Ionization potential : 9.617101
Hydrogen bond donor count : 2 Electric dipole moment : 6.812
XLogP : 3.853 VDW volume : 387.548058
Molecular weight : 362.209324 HOMO-LUMO gap : 8.942000
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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