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ScientificNameLabel
aloetic-acid
PHCD compound ID : 3810
Chemical Names :
aloetic-acid
Molecular Formula : C15H6N4O13
Molecular Weight : 449.993136
More Details :
Names & Synonyms: 4,5-dihydroxy-2-(hydroxymethyl)-1,3,6,8-tetranitro-anthracene-9,10-dione , 4,5-dihydroxy-2-(hydroxymethyl)-1,3,6,8-tetranitroanthracene-9,10-dione , 2-(hydroxymethyl)-1,3,6,8-tetranitro-4,5-bis(oxidanyl)anthracene-9,10-dione , 4,5-dihydroxy-2-methylol-1,3,6,8-tetranitro-9,10-anthraquinone
Smiles: OCc1c([N+](=O)[O-])c(O)c2c(c1[N+](=O)[O-])C(=O)c1c(C2=O)c(O)c(cc1[N+](=O)[O-])[N+](=O)[O-]
InChi : InChI=1S/C15H6N4O13/c20-2-3-10(18(29)30)7-9(15(24)11(3)19(31)32)14(23)8-6(13(7)22)4(16(25)26)1-5(12(8)21)17(27)28/h1,20-21,24H,2H2
InChi Key : InChIKey=QFCNNIIPXGJBQT-UHFFFAOYSA-N
PubChem ID : 5464178
Rotatable bond count : 5 Rule of five : 0
Hydrogen bond acceptor count : 5 Ionization potential : 11.212390
Hydrogen bond donor count : 3 Electric dipole moment : 3.519
XLogP : 1.934 VDW volume : 335.749336
Molecular weight : 449.993136 HOMO-LUMO gap : 7.827000
Herb list :
Refrences & Litretures:
  
514.      Journal:'Int J Biol Med Res'      Year:'2011'      Volume:'2'      Page:'466'      DOI:''      Title:'Aloe vera their chemicals composition and applications: A review'
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