Chem
J-GLOBAL ID：201007057584627010   Nikkaji number：J2.854.004C

Macatannin B

マカタンニンB
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C35H30O22
Molecular formula furigana： C35-H30-O22
Molecular weight： 802.603
InChI： InChI=1S/C35H30O22/c1-52-20(41)5-10-11(4-14(38)25(44)23(10)42)34(51)56-32-31-28(47)19(55-35(32)57-33(50)9-2-12(36)24(43)13(37)3-9)8-53-17-6-15(39)26(45)29(48)21(17)22-18(54-31)7-16(40)27(46)30(22)49/h2-4,6-7,19,28,31-32,35-40,42-49H,5,8H2,1H3/t19-,28-,31+,32-,35+/m1/s1
InChI key： RMJUCUFVYUBKHW-NMLYKYJNSA-N
SMILES： COC(=O)Cc1c(O)c(O)c(O)cc1C(=O)O[C@H]1[C@H](OC(=O)c2cc(O)c(O)c(O)c2)O[C@@H]2COc3cc(O)c(O)c(O)c3c3c(O)c(O)c(O)cc3O[C@H]1[C@@H]2O
Systematic name  (3)：
  • 1-O-ガロイル-2-O-[3,4,5-トリヒドロキシ-6-(メトキシカルボニルメチル)ベンゾイル]-3-O,6-O-(4,4′,5,5′,6,6′-ヘキサヒドロキシ-1,1′-ビフェニル-2,2′-ジイル)-β-D-グルコピラノース
  • (1S,17R,19S,20R,21R)-5,6,7,10,11,12,21-ヘプタヒドロキシ-19-(3,4,5-トリヒドロキシベンゾイルオキシ)-2,15,18-トリオキサテトラシクロ[15.3.1.03,8.09,14]ヘンイコサ-3,5,7,9,11,13-ヘキサエン-20-イル 3,4,5-トリヒドロキシ-2-(2-メトキシ-2-オキソエチル)ベンゾアート
  • (1S,17R,19S,20R,21R)-5,6,7,10,11,12,21-heptahydroxy-19-(3,4,5-trihydroxybenzoyloxy)-2,15,18-trioxatetracyclo[15.3.1.03,8.09,14]henicosa-3,5,7,9,11,13-hexaen-20-yl 3,4,5-trihydroxy-2-(2-methoxy-2-oxoethyl)benzoate
Other name (3)：
  • 1-O-Galloyl-2-O-[3,4,5-trihydroxy-6-(methoxycarbonylmethyl)benzoyl]-3-O,6-O-(4,4′,5,5′,6,6′-hexahydroxy-1,1′-biphenyl-2,2′-diyl)-β-D-glucopyranose
  • マカタンニンB
  • Macatannin B
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