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ScientificNameLabel
psoralic acid-glucoside
PHCD compound ID : 538
Chemical Names :
psoralic acid-glucoside
Molecular Formula : C17H18O9
Molecular Weight : 366.095082
More Details :
Names & Synonyms: (Z)-3-[6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxybenzofuran-5-yl]prop-2-enoic acid , (Z)-3-[6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-5-benzofuranyl]-2-propenoic acid , (Z)-3-[6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]prop-2-enoic acid , (Z)-3-[6-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-1-benzofuran-5-yl]prop-2-enoic acid , (Z)-3-[6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxybenzofuran-5-yl]acrylic acid
Smiles: OC[C@H]1O[C@@H](Oc2cc3occc3cc2/C=C\C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChi : InChI=1S/C17H18O9/c18-7-12-14(21)15(22)16(23)17(26-12)25-11-6-10-9(3-4-24-10)5-8(11)1-2-13(19)20/h1-6,12,14-18,21-23H,7H2,(H,19,20)/b2-1-/t12-,14-,15+,16-,17-/m1/s1
InChi Key : InChIKey=XRLPSAYLYDMYGX-UETKAVOHSA-N
PubChem ID : 11508879
Rotatable bond count : 5 Rule of five : 0
Hydrogen bond acceptor count : 9 Ionization potential : 9.092134
Hydrogen bond donor count : 5 Electric dipole moment : 3.746
XLogP : -0.48 VDW volume : 307.012109
Molecular weight : 366.095082 HOMO-LUMO gap : 8.492000
Herb list :
Refrences & Litretures:
  
33.      Journal:'J. Agric. Food Chem'      Year:'2014'      Volume:'62'      Page:'10076'      DOI:'10.1021/jf5025938'      Title:'Identi?cation of Phenylpropanoids in Fig (Ficus carica L.) Leaves'
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