Gallotannin (red-colored)

Structural Information

Molecular Formula

C₁₀₁H₆₀O₅₀

SMILES

CC(C(=O)C[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C2=CC(=C(C=C2)O)OC(=O)C3=CC(=C(C=C3)O)OC(=O)C4=CC(=O)C(=O)C=C4)OC(=O)C5=CC(=C(C=C5)O)OC(=O)C6=CC(=C(C=C6)O)OC(=O)C7=CC(=O)C(=O)C(=C7)O)OC(=O)C8=CC(=C(C=C8)O)OC(=O)C9=CC(=O)C(=O)C(=C9)OC(=O)C1=CC(=C(C=C1)O)OC(=O)C1=CC(=O)C(=O)C(=C1)O)OC(=O)C1=CC(=C(C=C1)O)OC(=O)C1=CC(=C(C=C1)O)OC(=O)C1=CC(=O)C(=O)C(=C1)O)O

InChI

InChI=1S/C101H60O50/c1-39(102)62(112)37-80-86(149-95(131)46-8-17-56(106)73(33-46)142-92(128)43-5-14-58(108)75(30-43)144-98(134)49-21-64(114)82(121)65(115)22-49)88(151-97(133)48-10-19-61(111)78(35-48)147-101(137)52-27-70(120)85(124)79(36-52)148-94(130)45-7-16-60(110)77(32-45)146-100(136)51-25-68(118)84(123)69(119)26-51)87(150-96(132)47-9-18-57(107)74(34-47)143-93(129)44-6-15-59(109)76(31-44)145-99(135)50-23-66(116)83(122)67(117)24-50)81(139-80)38-138-89(125)41-3-12-54(104)71(28-41)141-91(127)42-4-13-55(105)72(29-42)140-90(126)40-2-11-53(103)63(113)20-40/h2-36,39,80-81,86-88,102,104-111,114,116,118H,37-38H2,1H3/t39?,80-,81+,86-,87+,88+/m0/s1

InChIKey

CNRQHAUMAXVSFM-YRWSZHEOSA-N

Compound name

[5-[3-[5-[(2R,3R,4R,5S,6S)-2-[[3-[3-(3,4-dioxocyclohexa-1,5-diene-1-carbonyl)oxy-4-hydroxybenzoyl]oxy-4-hydroxybenzoyl]oxymethyl]-3,5-bis[[4-hydroxy-3-[4-hydroxy-3-(5-hydroxy-3,4-dioxocyclohexa-1,5-diene-1-carbonyl)oxybenzoyl]oxybenzoyl]oxy]-6-(3-hydroxy-2-oxobutyl)oxan-4-yl]oxycarbonyl-2-hydroxyphenoxy]carbonyl-5,6-dioxocyclohexa-1,3-dien-1-yl]oxycarbonyl-2-hydroxyphenyl] 5-hydroxy-3,4-dioxocyclohexa-1,5-diene-1-carboxylate

Related CIDs

• CID 16133691