EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:198958 - N05WA963C

ChEBI IDCHEBI:198958
ChEBI NameN05WA963C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC37H42O13
Net Charge0
Average Mass694.730
Monoisotopic Mass694.26254
SMILESCC1OC(OC2CCC(OC3C(O)CC(c4ccc5c(c4O)C(=O)c4cc6c(c(O)c4C5=O)C[C@](C)(O)CC6=O)OC3C)OC2C)CCC1=O
InChIInChI=1S/C37H42O13/c1-15-23(38)7-9-28(47-15)49-26-8-10-29(48-16(26)2)50-36-17(3)46-27(12-24(36)39)18-5-6-19-30(32(18)41)34(43)21-11-20-22(35(44)31(21)33(19)42)13-37(4,45)14-25(20)40/h5-6,11,15-17,24,26-29,36,39,41,44-45H,7-10,12-14H2,1-4H3/t15?,16?,17?,24?,26?,27?,28?,29?,36?,37-/m0/s1
InChIKeyUGSYIDUYORSPIX-OECATOHOSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (21285963)
ChEBI Ontology
Outgoing Relation(s)
N05WA963C (CHEBI:198958) is a quinone (CHEBI:36141)
N05WA963C (CHEBI:198958) is a tetracenes (CHEBI:51270)
IUPAC Name 
(3S)-3,5,10-trihydroxy-9-[4-hydroxy-6-methyl-5-[6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxyoxan-2-yl]-3-methyl-2,4-dihydrotetracene-1,6,11-trione
Manual XrefsDatabases
78445031ChemSpider