Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 21:23:27 UTC
Update Date2022-08-31 06:20:40 UTC
Metabolite IDMMDBc0003282
Metabolite Identification
Common NameBMS-192548
DescriptionTAN-1612 belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position. Based on a literature review a small amount of articles have been published on TAN-1612.
Structure
Synonyms
ValueSource
2-Acetyl-1,4,4a,5,11,12a-hexahydro-3,4a,10,12,12a-pentahydroxy-8-methoxy-1,11-naphthacenedioneMeSH
Molecular FormulaC21H18O9
Average Mass414.366
Monoisotopic Mass414.09508216
IUPAC Name3-acetyl-4,4a,6,7,12a-pentahydroxy-9-methoxy-1,2,4a,5,12,12a-hexahydrotetracene-2,5-dione
Traditional Name3-acetyl-4,4a,6,7,12a-pentahydroxy-9-methoxy-1,12-dihydrotetracene-2,5-dione
CAS Registry NumberNot Available
SMILES
COC1=CC2=CC3=C(C(O)=C2C(O)=C1)C(=O)C1(O)C(O)=C(C(C)=O)C(=O)CC1(O)C3
InChI Identifier
InChI=1S/C21H18O9/c1-8(22)14-13(24)7-20(28)6-10-3-9-4-11(30-2)5-12(23)15(9)17(25)16(10)19(27)21(20,29)18(14)26/h3-5,23,25-26,28-29H,6-7H2,1-2H3
InChI KeyGEIAHRUFSQGALU-UHFFFAOYSA-N