Skip Navigation Links
ScientificNameLabel
Apigenina 7-O-diglucuronide
PHCD compound ID : 5259
Chemical Names :
Apigenina 7-O-diglucuronide
Molecular Formula : C27H26O17
Molecular Weight : 622.116999
More Details :
Names & Synonyms: (2R,3R,4R,5S,6S)-6-[(2R,3S,4R,5R,6R)-6-carboxy-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-7-yl]oxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid , (2R,3R,4R,5S,6S)-6-[[(2R,3S,4R,5R,6R)-6-carboxy-4,5-dihydroxy-2-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-1-benzopyran-7-yl]oxy]-3-oxanyl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid , (2R,3R,4R,5S,6S)-6-[(2R,3S,4R,5R,6R)-6-carboxy-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid , (2R,3R,4R,5S,6S)-6-[(2R,3S,4R,5R,6R)-6-carboxy-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid , (2R,3R,4R,5S,6S)-6-[(2R,3S,4R,5R,6R)-6-carboxy-2-[2-(4-hydroxyphenyl)-5-oxidanyl-4-oxidanylidene-chromen-7-yl]oxy-4,5-bis(oxidanyl)oxan-3-yl]oxy-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid , (2R,3R,4R,5S,6S)-6-[(2R,3S,4R,5R,6R)-6-carboxy-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-keto-chromen-7-yl]oxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
Smiles: OC(=O)[C@@H]1O[C@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChi : InChI=1S/C27H26O17/c28-9-3-1-8(2-4-9)13-7-12(30)15-11(29)5-10(6-14(15)41-13)40-27-23(19(34)18(33)22(43-27)25(38)39)44-26-20(35)16(31)17(32)21(42-26)24(36)37/h1-7,16-23,26-29,31-35H,(H,36,37)(H,38,39)/t16-,17-,18-,19-,20+,21-,22-,23+,26-,27+/m1/s1
InChi Key : InChIKey=SJFTVAAHLRFBST-NSHQGHFVSA-N
PubChem ID : 126843388
Rotatable bond count : 7 Rule of five : 2
Hydrogen bond acceptor count : 17 Ionization potential : 9.252209
Hydrogen bond donor count : 9 Electric dipole moment : 10.184
XLogP : -1.391 VDW volume : 515.035017
Molecular weight : 622.116999 HOMO-LUMO gap : 8.207000
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'
Copyright © 2017, Chemistry and Chemical Engineering Research Center of Iran. All rights reserved.
Follow us