Chem
J-GLOBAL ID:200907066640550032
Nikkaji number:J1.935.839I
Gransrin A
グランスリンA
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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:
C48 H32 O31
Molecular formula furigana:
C48-H32-O31
Molecular weight:
1104.753
InChI:
InChI=1S/C48H32O31/c49-15-1-9(2-16(50)27(15)56)43(68)79-48-41-40(77-46(71)11-4-18(52)29(58)33(62)24(11)25-12(47(72)78-41)5-19(53)30(59)34(25)63)39-22(74-48)8-73-44(69)10-3-17(51)28(57)32(61)23(10)26-13(45(70)76-39)6-21(55)38(35(26)64)75-37-14(42(66)67)7-20(54)31(60)36(37)65/h1-7,22,39-41,48-65H,8H2,(H,66,67)/t22-,39-,40+,41-,48+/m1/s1
InChI key:
YISJQYWHGNZORC-PSAZYJJASA-N
SMILES:
OC(=O)c1cc(O)c(O)c(O)c1Oc1c(O)cc2c(c1O)c1c(O)c(O)c(O)cc1C(=O)OC[C@H]1O[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4c4c(O)c(O)c(O)cc4C(=O)O[C@H]3[C@@H]1OC2=O
Systematic name (3):
1-O-(3,4,5-トリヒドロキシベンゾイル)-2-O,3-O-(2,2′,3,3′,4,4′-ヘキサヒドロキシビフェニル-6,6′-ジイルビスカルボニル)-4-O,6-O-[2,2′,3′,4,4′-ペンタヒドロキシ-3-(6-カルボキシ-2,3,4-トリヒドロキシフェノキシ)ビフェニル-6,6′-ジイルビスカルボニル]-β-D-グルコピラノース
3,4,5-トリヒドロキシ-2-{[(1R,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,35-ウンデカヒドロキシ-4,17,25,38-テトラオキソ-20-(3,4,5-トリヒドロキシベンゾイルオキシ)-3,18,21,24,39-ペンタオキサヘプタシクロ[20.17.0.02,19 .05,10 .011,16 .026,31 .032,37 ]ノナトリアコンタ-5,7,9,11,13,15,26,28,30,32,34,36-ドデカエン-34-イル]オキシ}安息香酸
3,4,5-trihydroxy-2-{[(1R,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,35-undecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyloxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19 .05,10 .011,16 .026,31 .032,37 ]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-34-yl]oxy}benzoic acid
Other name (3):
1-O-(3,4,5-Trihydroxybenzoyl)-2-O,3-O-(2,2′,3,3′,4,4′-hexahydroxybiphenyl-6,6′-diylbiscarbonyl)-4-O,6-O-[2,2′,3′,4,4′-pentahydroxy-3-(6-carboxy-2,3,4-trihydroxyphenoxy)biphenyl-6,6′-diylbiscarbonyl]-β-D-glucopyranose
グランスリンA
Gransrin A
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