1.0 2020-04-02 17:50:28 UTC 2020-04-02 17:50:29 UTC FDB097341 Piceid (cis-) C72H116O4 1045.716 1044.887362215 (2S,4S,5S)-2-{3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol (2S,4S,5S)-2-{3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC(C)=C(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C2=C(C)C[C@H](CC2(C)C)OC(=O)CCCCCCCCCCCCCCC)C(C)(C)C1 InChI=1S/C72H116O4/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-49-69(73)75-65-55-63(7)67(71(9,10)57-65)53-51-61(5)47-41-45-59(3)43-39-40-44-60(4)46-42-48-62(6)52-54-68-64(8)56-66(58-72(68,11)12)76-70(74)50-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h39-48,51-54,65-66H,13-38,49-50,55-58H2,1-12H3/b40-39+,45-41+,46-42+,53-51+,54-52+,59-43+,60-44+,61-47+,62-48+/t65-,66-/m1/s1 XACHQDDXHDTRLX-XLVVAOPESA-N belongs to the class of organic compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton. Stilbene glycosides Organic compounds Phenylpropanoids and polyketides Stilbenes Stilbene glycosides Aromatic heteromonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Acetals Hexoses Hydrocarbon derivatives O-glycosyl compounds Oxacyclic compounds Oxanes Phenol ethers Phenolic glycosides Phenoxy compounds Polyols Primary alcohols Secondary alcohols Styrenes 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Acetal Alcohol Aromatic heteromonocyclic compound Benzenoid Glycosyl compound Hexose monosaccharide Hydrocarbon derivative Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenol ether Phenolic glycoside Phenoxy compound Polyol Primary alcohol Secondary alcohol Stilbene glycoside Styrene logp 0.65 ALOGPS logs -2.71 ALOGPS solubility 7.66e-01 g/l ALOGPS logp 1.13 ChemAxon pka_strongest_acidic 9.1 ChemAxon pka_strongest_basic -3 ChemAxon iupac (2S,4S,5S)-2-{3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon average_mass 1045.716 ChemAxon mono_mass 1044.887362215 ChemAxon smiles CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC(C)=C(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C2=C(C)C[C@H](CC2(C)C)OC(=O)CCCCCCCCCCCCCCC)C(C)(C)C1 ChemAxon formula C72H116O4 ChemAxon inchi InChI=1S/C72H116O4/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-49-69(73)75-65-55-63(7)67(71(9,10)57-65)53-51-61(5)47-41-45-59(3)43-39-40-44-60(4)46-42-48-62(6)52-54-68-64(8)56-66(58-72(68,11)12)76-70(74)50-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h39-48,51-54,65-66H,13-38,49-50,55-58H2,1-12H3/b40-39+,45-41+,46-42+,53-51+,54-52+,59-43+,60-44+,61-47+,62-48+/t65-,66-/m1/s1 ChemAxon inchikey XACHQDDXHDTRLX-XLVVAOPESA-N ChemAxon polar_surface_area 139.84 ChemAxon refractivity 99.6 ChemAxon polarizability 39.45 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 8 ChemAxon donor_count 6 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 239698 Specdb::MsMs 239699 Specdb::MsMs 239700 Specdb::MsMs 241753 Specdb::MsMs 241754 Specdb::MsMs 241755 Apple Type 1 specific Malus pumila 283210 Beer Type 2 specific Garden tomato Type 1 specific Solanum lycopersicum 4081 Lingonberry Type 1 specific Vaccinium vitis-idaea 180772 Milk (Cow) Type 2 specific 3.3825 5.8 0.83 uM Pistachio Type 1 specific Pistacia vera 55513 Red grape juice Type 1 Red wine Type 2 Rosé wine Type 2 Strawberry Type 1 specific Fragaria X ananassa 3747 White grape juice Type 1 White wine Type 2