Chem
J-GLOBAL ID：200907057328268231   Nikkaji number：J2.774.245I

SN38 glucuronide carboxylate form

SN-38グルクロニドカルボン酸型
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： C28H30N2O12
Molecular formula furigana： C28-H30-N2-O12
Molecular weight： 586.550
InChI： InChI=1S/C28H30N2O12/c1-3-12-13-7-11(41-26-22(34)20(32)21(33)23(42-26)25(36)37)5-6-17(13)29-19-14(12)9-30-18(19)8-16(15(10-31)24(30)35)28(40,4-2)27(38)39/h5-8,20-23,26,31-34,40H,3-4,9-10H2,1-2H3,(H,36,37)(H,38,39)/t20-,21-,22+,23-,26+,28-/m0/s1
InChI key： QTDOSXMJZIEEDG-CAYKMONMSA-N
SMILES： CCc1c2Cn3c(cc(c(CO)c3=O)[C@@](O)(CC)C(=O)O)c2nc2ccc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(=O)O)cc12
Systematic name  (3)：
  • (αS)-α,12-ジエチル-2-(β-D-グルコピラヌロノシルオキシ)-9,11-ジヒドロ-α-ヒドロキシ-8-(ヒドロキシメチル)-9-オキソインドリジノ[1,2-b]キノリン-7-酢酸
  • (2S,3S,4S,5R,6S)-6-({7-[(1S)-1-カルボキシ-1-ヒドロキシプロピル]-12-エチル-8-(ヒドロキシメチル)-9-オキソ-9H,11H-インドリジノ[1,2-b]キノリン-2-イル}オキシ)-3,4,5-トリヒドロキシオキサン-2-カルボン酸
  • (2S,3S,4S,5R,6S)-6-({7-[(1S)-1-carboxy-1-hydroxypropyl]-12-ethyl-8-(hydroxymethyl)-9-oxo-9H,11H-indolizino[1,2-b]quinolin-2-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
Other name (3)：
  • (αS)-α,12-Diethyl-2-(β-D-glucopyranuronosyloxy)-9,11-dihydro-α-hydroxy-8-(hydroxymethyl)-9-oxoindolizino[1,2-b]quinoline-7-acetic acid
  • SN38 glucuronide carboxylate form
  • SN-38グルクロニドカルボン酸型
KEGG COMPOUND： C11375 ,  C11376
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