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Corchorifatty acid B
PHCD compound ID : 4730
Chemical Names :
Corchorifatty acid B
Molecular Formula : C18H28O4
Molecular Weight : 308.198759
More Details :
Names & Synonyms: (10E,12E,14E,16S)-16-hydroxy-9-oxo-octadeca-10,12,14-trienoic acid , (10E,12E,14E,16S)-16-hydroxy-9-oxooctadeca-10,12,14-trienoic acid , (10E,12E,14E,16S)-16-oxidanyl-9-oxidanylidene-octadeca-10,12,14-trienoic acid , (10E,12E,14E,16S)-16-hydroxy-9-keto-octadeca-10,12,14-trienoic acid
Smiles: CC[C@@H](/C=C/C=C/C=C/C(=O)CCCCCCCC(=O)O)O
InChi : InChI=1S/C18H28O4/c1-2-16(19)12-8-6-7-10-14-17(20)13-9-4-3-5-11-15-18(21)22/h6-8,10,12,14,16,19H,2-5,9,11,13,15H2,1H3,(H,21,22)/b7-6+,12-8+,14-10+/t16-/m0/s1
InChi Key : InChIKey=KLFMLBSZQZVKDC-JMJILCHISA-N
PubChem ID : 22956671
Rotatable bond count : 13 Rule of five : 1
Hydrogen bond acceptor count : 4 Ionization potential : 9.331585
Hydrogen bond donor count : 2 Electric dipole moment : 5.054
XLogP : 3.393 VDW volume : 341.862795
Molecular weight : 308.198759 HOMO-LUMO gap : 8.255000
Herb list :
Refrences & Litretures:
  
750.      Journal:'Phytochemistry'      Year:'2009'      Volume:'70'      Page:'924'      DOI:'10.1016/j.phytochem.2009.04.019'      Title:'A comprehensive metabolite profiling of Isatis tinctoria leaf extracts'
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