Chem
J-GLOBAL ID：200907053892636067   Nikkaji number：J16.196I

Amarogentin

アマロゲンチン
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： C29H30O13
Molecular formula furigana： C29-H30-O13
Molecular weight： 586.546
InChI： InChI=1S/C29H30O13/c1-2-16-17-6-7-38-26(36)19(17)12-39-28(16)42-29-25(24(35)23(34)21(11-30)40-29)41-27(37)22-18(9-15(32)10-20(22)33)13-4-3-5-14(31)8-13/h2-5,8-10,12,16-17,21,23-25,28-35H,1,6-7,11H2/t16-,17+,21-,23-,24+,25-,28+,29+/m1/s1
InChI key： DBOVHQOUSDWAPQ-WTONXPSSSA-N
SMILES： OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](CCOC3=O)[C@H]2C=C)[C@H](OC(=O)c2c(O)cc(O)cc2c2cccc(O)c2)[C@@H](O)[C@@H]1O
Systematic name  (3)：
  • (4aS)-6α-[2-O-[(3,3′,5-トリヒドロキシ-1,1′-ビフェニル-2-イル)カルボニル]-β-D-グルコピラノシルオキシ]-5β-ビニル-4,4a,5,6-テトラヒドロ-1H,3H-ピラノ[3,4-c]ピラン-1-オン
  • (2S,3R,4S,5S,6R)-2-{[(3S,4R,4aS)-4-エテニル-8-オキソ-3H,4H,4aH,5H,6H,8H-ピラノ[3,4-c]ピラン-3-イル]オキシ}-4,5-ジヒドロキシ-6-(ヒドロキシメチル)オキサン-3-イル 3,3',5-トリヒドロキシ-[1,1'-ビフェニル]-2-カルボキシラート
  • (2S,3R,4S,5S,6R)-2-{[(3S,4R,4aS)-4-ethenyl-8-oxo-3H,4H,4aH,5H,6H,8H-pyrano[3,4-c]pyran-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3,3',5-trihydroxy-[1,1'-biphenyl]-2-carboxylate
Other name (3)：
  • アマロゲンチン
  • Amarogentin
  • (4aS)-6α-[2-O-[(3,3′,5-Trihydroxy-1,1′-biphenyl-2-yl)carbonyl]-β-D-glucopyranosyloxy]-5β-vinyl-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-1-one
CAS registry number： 21018-84-8
KEGG COMPOUND： C09767
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