1.0 2010-04-08 22:15:26 UTC 2019-11-26 03:19:49 UTC FDB021054 Alatanin B Isolated from purple yam tubers (Dioscorea alata). Alatanin B is found in root vegetables. Alatanin B C61H71O34 1348.196 1347.38267442 5-hydroxy-2-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-7-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium 5-hydroxy-2-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-7-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium 139610-20-1 COC1=CC(\C=C\C(=O)OCC2OC(OCC3OC(OC4=CC5=C(O)C=C(OC6OC(COC(=O)\C=C\C7=CC(OC)=C(O)C(OC)=C7)C(O)C(O)C6O)C=C5[O+]=C4C4=CC=C(O)C(OC5OC(CO)C(O)C(O)C5O)=C4)C(O)C(O)C3O)C(O)C(O)C2O)=CC(OC)=C1O InChI=1S/C61H70O34/c1-81-32-11-23(12-33(82-2)43(32)67)5-9-41(65)85-20-38-46(70)50(74)53(77)58(93-38)87-22-40-48(72)52(76)56(80)61(95-40)91-36-18-27-29(64)16-26(17-30(27)89-57(36)25-7-8-28(63)31(15-25)90-60-55(79)49(73)45(69)37(19-62)92-60)88-59-54(78)51(75)47(71)39(94-59)21-86-42(66)10-6-24-13-34(83-3)44(68)35(14-24)84-4/h5-18,37-40,45-56,58-62,69-80H,19-22H2,1-4H3,(H3-,63,64,65,66,67,68)/p+1 XGIATRRVWDRDPO-UHFFFAOYSA-O belongs to the class of organic compounds known as anthocyanidin 7-o-6-p-coumaroyl glycosides. These are anthocyanidin 7-O-glycosides where the carbohydrate moiety is esterified at the C6 position with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring. Anthocyanidin 7-O-6-p-coumaroyl glycosides Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Aromatic heteropolycyclic compounds 1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 4'-hydroxyflavonoids 5-hydroxyflavonoids Acetals Alkyl aryl ethers Anisoles Anthocyanidin 3-O-6-p-coumaroyl glycosides Anthocyanidin-3-O-glycosides Anthocyanidin-7-O-Glycosides Anthocyanidins Anthocyanin-3'-O-glycosides Carbonyl compounds Cinnamic acid esters Coumaric acids and derivatives Dicarboxylic acids and derivatives Dimethoxybenzenes Disaccharides Enoate esters Fatty acid esters Flavonoid-3-O-glycosides Flavonoid-7-O-glycosides Heteroaromatic compounds Hydrocarbon derivatives Methoxyphenols O-glycosyl compounds Organic cations Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Phenoxy compounds Polyols Primary alcohols Secondary alcohols Styrenes 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 4'-hydroxyflavonoid 5-hydroxyflavonoid Acetal Alcohol Alkyl aryl ether Alpha,beta-unsaturated carboxylic ester Anisole Anthocyanidin Anthocyanidin 3-o-6-p-coumaroyl-glycoside Anthocyanidin 7-o-6-p-coumaroyl-glycoside Anthocyanidin-3-o-glycoside Anthocyanidin-3p-o-glycoside Anthocyanidin-7-o-glycoside Anthocyanin Aromatic heteropolycyclic compound Benzenoid Benzopyran Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cinnamic acid ester Cinnamic acid or derivatives Coumaric acid or derivatives Dicarboxylic acid or derivatives Dimethoxybenzene Disaccharide Enoate ester Ether Fatty acid ester Fatty acyl Flavonoid 3-o-6-p-coumaroyl-glycoside Flavonoid-3-o-glycoside Flavonoid-7-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxycinnamic acid or derivatives Hydroxyflavonoid M-dimethoxybenzene Methoxybenzene Methoxyphenol Monocyclic benzene moiety O-glycosyl compound Organic cation Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenol ether Phenolic glycoside Phenoxy compound Polyol Primary alcohol Secondary alcohol Styrene logp 1.73 ALOGPS logs -3.77 ALOGPS solubility 2.33e-01 g/l ALOGPS logp -1.2 ChemAxon pka_strongest_acidic 6.52 ChemAxon pka_strongest_basic -3.9 ChemAxon iupac 5-hydroxy-2-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-7-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium ChemAxon average_mass 1348.196 ChemAxon mono_mass 1347.38267442 ChemAxon smiles COC1=CC(\C=C\C(=O)OCC2OC(OCC3OC(OC4=CC5=C(O)C=C(OC6OC(COC(=O)\C=C\C7=CC(OC)=C(O)C(OC)=C7)C(O)C(O)C6O)C=C5[O+]=C4C4=CC=C(O)C(OC5OC(CO)C(O)C(O)C5O)=C4)C(O)C(O)C3O)C(O)C(O)C2O)=CC(OC)=C1O ChemAxon formula C61H71O34 ChemAxon inchi InChI=1S/C61H70O34/c1-81-32-11-23(12-33(82-2)43(32)67)5-9-41(65)85-20-38-46(70)50(74)53(77)58(93-38)87-22-40-48(72)52(76)56(80)61(95-40)91-36-18-27-29(64)16-26(17-30(27)89-57(36)25-7-8-28(63)31(15-25)90-60-55(79)49(73)45(69)37(19-62)92-60)88-59-54(78)51(75)47(71)39(94-59)21-86-42(66)10-6-24-13-34(83-3)44(68)35(14-24)84-4/h5-18,37-40,45-56,58-62,69-80H,19-22H2,1-4H3,(H3-,63,64,65,66,67,68)/p+1 ChemAxon inchikey XGIATRRVWDRDPO-UHFFFAOYSA-O ChemAxon polar_surface_area 520.41 ChemAxon refractivity 321.91 ChemAxon polarizability 131.23 ChemAxon rotatable_bond_count 25 ChemAxon acceptor_count 31 ChemAxon donor_count 17 ChemAxon physiological_charge 0 ChemAxon formal_charge 1 ChemAxon Specdb::MsMs 317479 Specdb::MsMs 317480 Specdb::MsMs 317481 Specdb::MsMs 3049532 Specdb::MsMs 3049533 Specdb::MsMs 3049534 Specdb::NmrOneD 45042 Specdb::NmrOneD 45043 Specdb::NmrOneD 45044 Specdb::NmrOneD 45045 Specdb::NmrOneD 45046 Specdb::NmrOneD 45047 Specdb::NmrOneD 45048 Specdb::NmrOneD 45049 Specdb::NmrOneD 45050 Specdb::NmrOneD 45051 Specdb::NmrOneD 45052 Specdb::NmrOneD 45053 Specdb::NmrOneD 45054 Specdb::NmrOneD 45055 Specdb::NmrOneD 45056 Specdb::NmrOneD 45057 Specdb::NmrOneD 45058 Specdb::NmrOneD 45059 Specdb::NmrOneD 45060 Specdb::NmrOneD 45061 HMDB41164 #<Reference:0x000055ce31fb53b0> Root vegetables Unknown generic