Chem
J-GLOBAL ID：200907014686844456   Nikkaji number：J17.611G

Hallactone B

ハルラクトンB
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： C20H24O9S
Molecular formula furigana： C20-H24-O9-S
Molecular weight： 440.460
InChI： InChI=1S/C20H24O9S/c1-17-6-8-13(26-8)19(3)12(17)11(28-16(19)22)14-20(29-14)9(17)5-10(21)27-15(20)18(2,23)7-30(4,24)25/h5,8,11-15,23H,6-7H2,1-4H3/t8-,11-,12+,13-,14+,15+,17+,18-,19+,20-/m0/s1
InChI key： AVQGMZMZZORTNF-KTFIAZJISA-N
SMILES： C[C@](O)(CS(=O)(=O)C)[C@H]1OC(=O)C=C2[C@]31O[C@@H]3[C@H]1OC(=O)[C@@]3(C)[C@H]4O[C@H]4C[C@@]2(C)[C@@H]13
Systematic name  (3)：
  • (6aα)-4,4a,5,6,6a,7,8,9,10,10a-デカヒドロ-4α-[(R)-1-(メチルスルホニル)-2-ヒドロキシプロパン-2-イル]-7α,10aβ-ジメチル-6β-ヒドロキシ-2-オキソ-4aα,5α:8β,9β-ジエポキシ-2H-ナフト[2,1-c]ピラン-7β-カルボン酸7,6-ラクトン
  • (1S,2R,4S,5R,10S,12S,14R,15R,18R)-5-[(2R)-2-ヒドロキシ-1-メタンスルホニルプロパン-2-イル]-10,15-ジメチル-3,6,13,17-テトラオキサヘキサシクロ[8.7.1.02,4.04,9.012,14.015,18]オクタデカ-8-エン-7,16-ジオン
  • (1S,2R,4S,5R,10S,12S,14R,15R,18R)-5-[(2R)-2-hydroxy-1-methanesulfonylpropan-2-yl]-10,15-dimethyl-3,6,13,17-tetraoxahexacyclo[8.7.1.02,4.04,9.012,14.015,18]octadec-8-ene-7,16-dione
Other name (3)：
  • ハルラクトンB
  • Hallactone B
  • (6aα)-4,4a,5,6,6a,7,8,9,10,10a-Decahydro-4α-[(R)-1-(methylsulfonyl)-2-hydroxypropan-2-yl]-7α,10aβ-dimethyl-6β-hydroxy-2-oxo-4aα,5α:8β,9β-diepoxy-2H-naphtho[2,1-c]pyran-7β-carboxylic acid 7,6-lactone
CAS registry number： 35470-59-8
KEGG COMPOUND： C09105
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