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ScientificNameLabel
Dihydroisovaltrate
PHCD compound ID : 3267
Chemical Names :
Dihydroisovaltrate
Molecular Formula : C22H32O8
Molecular Weight : 424.209718
More Details :
Names & Synonyms: [(1S,4aS,6S,7R,7aS)-6-acetoxy-1-(3-methylbutanoyloxy)spiro[4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate , 3-methylbutanoic acid [(1S,4aS,6S,7R,7aS)-6-acetyloxy-1-(3-methyl-1-oxobutoxy)-4-spiro[4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-oxirane]yl]methyl ester , [(1S,4aS,6S,7R,7aS)-6-acetyloxy-1-(3-methylbutanoyloxy)spiro[4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate , 3-methylbutyric acid [(1S,4aS,6S,7R,7aS)-6-acetoxy-1-isovaleryloxy-spiro[4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl ester
Smiles: CC(CC(=O)OCC1=CO[C@H]([C@H]2[C@@H]1C[C@@H]([C@@]12CO1)OC(=O)C)OC(=O)CC(C)C)C
InChi : InChI=1S/C22H32O8/c1-12(2)6-18(24)26-9-15-10-27-21(30-19(25)7-13(3)4)20-16(15)8-17(29-14(5)23)22(20)11-28-22/h10,12-13,16-17,20-21H,6-9,11H2,1-5H3/t16-,17+,20-,21+,22-/m1/s1
InChi Key : InChIKey=PHHROXLDZHUIGO-PNBTUHDLSA-N
PubChem ID : 65689
Rotatable bond count : 11 Rule of five : 1
Hydrogen bond acceptor count : 8 Ionization potential : 9.308475
Hydrogen bond donor count : 0 Electric dipole moment : 4.122
XLogP : 3.125 VDW volume : 411.774723
Molecular weight : 424.209718 HOMO-LUMO gap : 9.872000
Herb list :
Refrences & Litretures:
  
443.      Journal:'Food Chemistry'      Year:'2015'      Volume:'166'      Page:'179'      DOI:'10.1016/j.foodchem.2014.06.011'      Title:'HPLC–DAD–ESI-MS/MS screening of bioactive components from Rhus coriaria L. (Sumac) fruits'
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