Chem
J-GLOBAL ID:200907033281917310   Nikkaji number:J10.130C

Cafestol

カフェストール
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: C20H28O3
Molecular formula furigana: C20-H28-O3
Molecular weight: 316.441
InChI: InChI=1S/C20H28O3/c1-18-7-5-16-14(6-9-23-16)15(18)4-8-19-10-13(2-3-17(18)19)20(22,11-19)12-21/h6,9,13,15,17,21-22H,2-5,7-8,10-12H2,1H3/t13-,15-,17+,18-,19+,20+/m1/s1
InChI key: DNJVYWXIDISQRD-HWUKTEKMSA-N
SMILES: C[C@@]12CCc3occc3[C@H]1CC[C@@]13C[C@@H](CC[C@@H]21)[C@@](O)(CO)C3
Systematic name  (3):
  • 3bα,4,5,6,7,8,9,10,10aα,10b,11,12-ドデカヒドロ-7β-ヒドロキシ-10bβ-メチル-5aβ,8β-メタノ-5aH-シクロヘプタ[5,6]ナフト[2,1-b]フラン-7α-メタノール
  • (1S,4S,12S,13R,16R,17R)-17-(ヒドロキシメチル)-12-メチル-8-オキサペンタシクロ[14.2.1.01,13.04,12.05,9]ノナデカ-5(9),6-ジエン-17-オール
  • (1S,4S,12S,13R,16R,17R)-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-17-ol
Other name (5):
  • カフェストール
  • Cafestol
  • Cafesterol
  • カフェステロール
  • 3bα,4,5,6,7,8,9,10,10aα,10b,11,12-Dodecahydro-7β-hydroxy-10bβ-methyl-5aβ,8β-methano-5aH-cyclohepta[5,6]naphtho[2,1-b]furan-7α-methanol
CAS registry number: 469-83-0
KEGG COMPOUND: C09066
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