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Substance Name: Cafestol
RN: 469-83-0
UNII: AC465T6Q6W
InChIKey: DNJVYWXIDISQRD-HWUKTEKMSA-N

Note

  • Constituent of coffee.

Classification Code

  • Anti-Carcinogenic

Molecular Formula

  • C20-H28-O3

Molecular Weight

  • 316.438
 
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Names and Synonyms

Name of Substance

  • Cafestol

Synonyms

  • CCRIS 1518
  • UNII-AC465T6Q6W

Systematic Names

  • 5a,8-Methano-5aH-cyclohepta(5,6)naphtho(2,1-b)furan-7-methanol, 3b,4,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-7-hydroxy-10b-methyl-, (3bS,5aS,7R,8R,10aR,10bS)-
  • 5a,8-Methano-5aH-cyclohepta(5,6)naphtho(2,1-b)furan-7-methanol, 3b,4,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-7-hydroxy-10b-methyl-, (3bS-(3balpha,5abeta,7beta,8beta,10aalpha,10bbeta))-
  • Cafestol

Registry Numbers

CAS Registry Number

  • 469-83-0

FDA UNII

  • AC465T6Q6W

System Generated Number

  • 0000469830

Structure Descriptors

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

InChIKey

DNJVYWXIDISQRD-HWUKTEKMSA-N

Smiles

C1[C@@H]2C[C@@]3(CC[C@H]4[C@@]([C@H]3C1)(C)CCc1c4cco1)C[C@@]2(CO)O