Chem
J-GLOBAL ID：200907095093582579   Nikkaji number：J54.417E

Nivalenol

ニバレノール
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： C15H20O7
Molecular formula furigana： C15-H20-O7
Molecular weight： 312.318
InChI： InChI=1S/C15H20O7/c1-6-3-7-14(4-16,11(20)8(6)17)13(2)10(19)9(18)12(22-7)15(13)5-21-15/h3,7,9-12,16,18-20H,4-5H2,1-2H3/t7-,9-,10-,11-,12-,13-,14-,15+/m1/s1
InChI key： UKOTXHQERFPCBU-XBXCNEFVSA-N
SMILES： CC1=C[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@@](C)([C@@]43CO4)[C@@]2(CO)[C@H](O)C1=O
Systematic name  (4)：
  • 12,13-エポキシ-3α,4β,7α,15-テトラヒドロキシトリコテカ-9-エン-8-オン
  • 3α,4β,7α,15-テトラヒドロキシ-12,13-エポキシトリコテカ-9-エン-8-オン
  • (1'S,2S,2'R,3'S,7'R,9'R,10'R,11'S)-3',10',11'-トリヒドロキシ-2'-(ヒドロキシメチル)-1',5'-ジメチル-8'-オキサスピロ[オキシラン-2,12'-トリシクロ[7.2.1.02,7]ドデカン]-5'-エン-4'-オン
  • (1'S,2S,2'R,3'S,7'R,9'R,10'R,11'S)-3',10',11'-trihydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.02,7]dodecan]-5'-en-4'-one
Other name (4)：
  • ニバレノール
  • Nivalenol
  • 12,13-Epoxy-3α,4β,7α,15-tetrahydroxytrichothec-9-en-8-one
  • 3α,4β,7α,15-Tetrahydroxy-12,13-epoxytrichotheca-9-ene-8-one
CAS registry number： 23282-20-4
Regulation number (1)：
  • YD0165000
KEGG COMPOUND： C06080
Application (1)：
mycotoxin
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