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ScientificNameLabel
Hastatoside
PHCD compound ID : 5253
Chemical Names :
Hastatoside
Molecular Formula : C17H24O11
Molecular Weight : 404.131862
More Details :
Names & Synonyms: methyl (1S,4aR,7S,7aR)-4a-hydroxy-7-methyl-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,6,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate , (1S,4aR,7S,7aR)-4a-hydroxy-7-methyl-5-oxo-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-1,6,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid methyl ester , methyl (1S,4aR,7S,7aR)-4a-hydroxy-7-methyl-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,6,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate , methyl (1S,4aR,7S,7aR)-4a-hydroxy-7-methyl-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,6,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate , methyl (1S,4aR,7S,7aR)-1-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-7-methyl-4a-oxidanyl-5-oxidanylidene-1,6,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate , (1S,4aR,7S,7aR)-4a-hydroxy-5-keto-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-1,6,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid methyl ester
Smiles: OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@]3([C@H]2[C@@H](C)CC3=O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O
InChi : InChI=1S/C17H24O11/c1-6-3-9(19)17(24)7(14(23)25-2)5-26-15(10(6)17)28-16-13(22)12(21)11(20)8(4-18)27-16/h5-6,8,10-13,15-16,18,20-22,24H,3-4H2,1-2H3/t6-,8+,10-,11+,12-,13+,15-,16-,17+/m0/s1
InChi Key : InChIKey=PRZVXHGUJJPSME-CZMSZWGTSA-N
PubChem ID : 92043450
Rotatable bond count : 5 Rule of five : 1
Hydrogen bond acceptor count : 11 Ionization potential : 9.753150
Hydrogen bond donor count : 5 Electric dipole moment : 2.037
XLogP : -1.013 VDW volume : 354.301939
Molecular weight : 404.131862 HOMO-LUMO gap : 9.300000
Herb list :
Refrences & Litretures:
  
841.      Journal:'LWT - Food Science and Technology'      Year:'2011'      Volume:'44'      Page:'875'      DOI:'10.1016/j.lwt.2010.11.035'      Title:'Chemical composition, mineral content and antioxidant activity of Verbena of?cinalis L'
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