1.0 2010-04-08 22:14:26 UTC 2019-11-26 03:17:37 UTC FDB019560 Isogomphrenin II Pigment from the fruits of Basella rubra (Malabar spinach). Isogomphrenin II is found in brassicas. 3,5-Dibromo-1,2,4-trimethyl-1,2,4,3,5-triazadiborolidine Isogomphrenin II C33H32N2O15 696.6116 696.180268364 (1E)-1-{2-[(4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-5-hydroxy-6-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1λ⁵-indol-1-ylium-2-carboxylate (1E)-1-{2-[(4E)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene}-5-hydroxy-6-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1λ⁵-indol-1-ylium-2-carboxylate 143022-02-0 OC1C(O)C(COC(=O)\C=C\C2=CC=C(O)C=C2)OC(OC2=C(O)C=C3CC(C([O-])=O)\[N+](=C/C=C4\CC(NC(=C4)C(O)=O)C(O)=O)C3=C2)C1O InChI=1S/C33H32N2O15/c36-18-4-1-15(2-5-18)3-6-26(38)48-14-25-27(39)28(40)29(41)33(50-25)49-24-13-21-17(12-23(24)37)11-22(32(46)47)35(21)8-7-16-9-19(30(42)43)34-20(10-16)31(44)45/h1-9,12-13,20,22,25,27-29,33,39-41H,10-11,14H2,(H5,36,37,38,42,43,44,45,46,47) DZZRFXSVXQHJLV-UHFFFAOYSA-N belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Phenolic glycosides Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids Acetals Alpha amino acids Amino acids Azacyclic compounds Carbonyl compounds Carboxylic acids Cinnamic acid esters Dialkylamines Enamines Enoate esters Fatty acid esters Hydrocarbon derivatives Indolecarboxylic acids Monosaccharides O-glycosyl compounds Organic oxides Organic zwitterions Organopnictogen compounds Oxacyclic compounds Oxanes Phenoxides Polyols Propargyl-type 1,3-dipolar organic compounds Secondary alcohols Shiff bases Styrenes Tetracarboxylic acids and derivatives Tetrahydropyridines 1-hydroxy-2-unsubstituted benzenoid Acetal Alcohol Alpha,beta-unsaturated carboxylic ester Alpha-amino acid Alpha-amino acid or derivatives Amine Amino acid Amino acid or derivatives Aromatic heteropolycyclic compound Azacycle Benzenoid Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Cinnamic acid ester Cinnamic acid or derivatives Enamine Enoate ester Fatty acid ester Fatty acyl Hydrocarbon derivative Hydropyridine Indole or derivatives Indolecarboxylic acid Indolecarboxylic acid derivative Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic zwitterion Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Oxacycle Oxane Phenolic glycoside Phenoxide Polyol Propargyl-type 1,3-dipolar organic compound Secondary alcohol Secondary aliphatic amine Secondary amine Shiff base Styrene Tetracarboxylic acid or derivatives Tetrahydropyridine logp 1.30 ALOGPS logs -4.16 ALOGPS solubility 5.15e-02 g/l ALOGPS logp -2.6 ChemAxon pka_strongest_acidic 1.46 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (1E)-1-{2-[(4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-5-hydroxy-6-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1λ⁵-indol-1-ylium-2-carboxylate ChemAxon average_mass 696.6116 ChemAxon mono_mass 696.180268364 ChemAxon smiles OC1C(O)C(COC(=O)\C=C\C2=CC=C(O)C=C2)OC(OC2=C(O)C=C3CC(C([O-])=O)\[N+](=C/C=C4\CC(NC(=C4)C(O)=O)C(O)=O)C3=C2)C1O ChemAxon formula C33H32N2O15 ChemAxon inchi InChI=1S/C33H32N2O15/c36-18-4-1-15(2-5-18)3-6-26(38)48-14-25-27(39)28(40)29(41)33(50-25)49-24-13-21-17(12-23(24)37)11-22(32(46)47)35(21)8-7-16-9-19(30(42)43)34-20(10-16)31(44)45/h1-9,12-13,20,22,25,27-29,33,39-41H,10-11,14H2,(H5,36,37,38,42,43,44,45,46,47) ChemAxon inchikey DZZRFXSVXQHJLV-UHFFFAOYSA-N ChemAxon polar_surface_area 275.68 ChemAxon refractivity 191.25 ChemAxon polarizability 66.63 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 15 ChemAxon donor_count 8 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 745401 Specdb::CMs 745402 Specdb::CMs 745403 Specdb::CMs 745404 Specdb::CMs 745405 Specdb::CMs 745406 Specdb::CMs 745407 Specdb::CMs 745408 Specdb::CMs 745409 Specdb::CMs 745410 Specdb::CMs 745411 Specdb::CMs 745412 Specdb::CMs 745413 Specdb::CMs 745414 Specdb::CMs 745415 Specdb::CMs 745416 Specdb::CMs 745417 Specdb::CMs 745418 Specdb::CMs 745419 Specdb::CMs 745420 Specdb::CMs 745421 Specdb::CMs 745422 Specdb::CMs 745423 Specdb::CMs 745424 Specdb::CMs 745425 Specdb::MsMs 86946 Specdb::MsMs 86947 Specdb::MsMs 86948 Specdb::MsMs 149349 Specdb::MsMs 149350 Specdb::MsMs 149351 Specdb::MsMs 2333965 Specdb::MsMs 2333966 Specdb::MsMs 2333967 Specdb::MsMs 2632535 Specdb::MsMs 2632536 Specdb::MsMs 2632537 Specdb::NmrOneD 36802 Specdb::NmrOneD 36803 Specdb::NmrOneD 36804 Specdb::NmrOneD 36805 Specdb::NmrOneD 36806 Specdb::NmrOneD 36807 Specdb::NmrOneD 36808 Specdb::NmrOneD 36809 Specdb::NmrOneD 36810 Specdb::NmrOneD 36811 Specdb::NmrOneD 36812 Specdb::NmrOneD 36813 Specdb::NmrOneD 36814 Specdb::NmrOneD 36815 Specdb::NmrOneD 36816 Specdb::NmrOneD 36817 Specdb::NmrOneD 36818 Specdb::NmrOneD 36819 Specdb::NmrOneD 36820 Specdb::NmrOneD 36821 HMDB39898 #<Reference:0x000055ce33408b28> Brassicas Unknown generic 3705