Chem
J-GLOBAL ID：200907017503099098   Nikkaji number：J21.378K

Symphytine

シンフィチン
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： C20H31NO6
Molecular formula furigana： C20-H31-N-O6
Molecular weight： 381.469
InChI： InChI=1S/C20H31NO6/c1-6-13(4)18(23)27-16-8-10-21-9-7-15(17(16)21)11-26-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6+/t14-,16+,17+,20-/m0/s1
InChI key： MVWPTZQHBOWRTF-SMLWLWDZSA-N
SMILES： C/C=C(\C)/C(=O)O[C@@H]1CCN2CC=C(COC(=O)[C@](O)(C(C)C)[C@H](C)O)[C@H]12
Systematic name  (3)：
  • (E)-2-メチル-2-ブテン酸(1R)-7-[[(2S,3S)-2,3-ジヒドロキシ-2-イソプロピル-1-オキソブトキシ]メチル]-2,3,5,7aβ-テトラヒドロ-1H-ピロリザイン-1α-イル
  • (1R,7aR)-7-({[(2S)-2-ヒドロキシ-2-[(1S)-1-ヒドロキシエチル]-3-メチルブタノイル]オキシ}メチル)-2,3,5,7a-テトラヒドロ-1H-ピロリジン-1-イル (2E)-2-メチルブタ-2-エノアート
  • (1R,7aR)-7-({[(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoyl]oxy}methyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl (2E)-2-methylbut-2-enoate
Other name (4)：
  • シンフィチン
  • Symphytin
  • Symphytine
  • (E)-2-Methyl-2-butenoic acid (1R)-7-[[(2S,3S)-2,3-dihydroxy-2-isopropyl-1-oxobutoxy]methyl]-2,3,5,7aβ-tetrahydro-1H-pyrrolizin-1α-yl ester
CAS registry number： 22571-95-5
KEGG COMPOUND： C10409
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