Chem
J-GLOBAL ID：200907015097459492   Nikkaji number：J13.224A

Gnididin

グニジジン
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： C37H44O10
Molecular formula furigana： C37-H44-O10
Molecular weight： 648.749
InChI： InChI=1S/C37H44O10/c1-6-7-8-9-10-11-15-18-26(39)43-29-23(5)36-25-19-22(4)28(40)34(25,42)32(41)33(20-38)30(44-33)27(36)31-35(29,21(2)3)46-37(45-31,47-36)24-16-13-12-14-17-24/h10-19,23,25,27,29-32,38,41-42H,2,6-9,20H2,1,3-5H3/b11-10+,18-15+/t23-,25-,27+,29-,30+,31-,32-,33+,34-,35+,36+,37-/m1/s1
InChI key： OBYWPUMYSJSSFH-YCCBJEBWSA-N
SMILES： CCCCC/C=C/C=C/C(=O)O[C@@H]1[C@@H](C)[C@@]23O[C@@]4(O[C@H]([C@@H]2[C@@H]2O[C@]2(CO)[C@@H](O)[C@@]2(O)[C@H]3C=C(C)C2=O)[C@]1(O4)C(=C)C)c1ccccc1
Systematic name  (3)：
  • (2S)-3aβ,3bβ,3cβ,4a,5,5a,8aα,9,10,10a-デカヒドロ-4aβ-ヒドロキシメチル-5β,5aβ-ジヒドロキシ-10aβ-(1-メチルエテニル)-7,9α-ジメチル-10β-[[(2E,4E)-1-オキソ-2,4-デカジエニル]オキシ]-2-フェニル-6H-2,8bα-エポキシオキシレノ[6,7]アズレノ[5,4-e]-1,3-ベンゾジオキソール-6-オン
  • (1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-ジヒドロキシ-8-(ヒドロキシメチル)-4,18-ジメチル-5-オキソ-14-フェニル-16-(プロパ-1-エン-2-イル)-9,13,15,19-テトラオキサヘキサシクロ[12.4.1.01,11.02,6.08,10.012,16]ノナデカ-3-エン-17-イル (2E,4E)-デカ-2,4-ジエノアート
  • (1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl (2E,4E)-deca-2,4-dienoate
Other name (5)：
  • グニジジン
  • 12β-[[(2E,4E)-1-オキソ-2,4-デカジエニル]オキシ]ダフネトキシン
  • Gnididin
  • 12β-[[(2E,4E)-1-Oxo-2,4-decadienyl]oxy]daphnetoxin
  • (2S)-3aβ,3bβ,3cβ,4a,5,5a,8aα,9,10,10a-Decahydro-4aβ-hydroxymethyl-5β,5aβ-dihydroxy-10aβ-(1-methylethenyl)-7,9α-dimethyl-10β-[[(2E,4E)-1-oxo-2,4-decadienyl]oxy]-2-phenyl-6H-2,8bα-epoxyoxireno[6,7]azuleno[5,4-e]-1,3-benzodioxol-6-one
CAS registry number： 55306-11-1
KEGG COMPOUND： C09096
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