EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:224764 - U-77,802

ChEBI IDCHEBI:224764
ChEBI NameU-77,802
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC34H48N2O17S2
Net Charge0
Average Mass820.889
Monoisotopic Mass820.23944
SMILESCC[C@@H](C)C(=O)O[C@@H](C)[C@@]1(O)[C@H](C)O[C@H](O[C@@H]2[C@@H](O)[C@H]([C@]3(O)CC(=O)C(=N)C(C(=O)O)=C3O)O[C@H](COC(C)=O)[C@H]2OC(=O)C2NC(=S)SC2C)C[C@@H]1OC
InChIInChI=1S/C34H48N2O17S2/c1-8-12(2)30(43)50-15(5)34(46)14(4)49-20(9-19(34)47-7)52-26-24(39)28(33(45)10-17(38)22(35)21(27(33)40)29(41)42)51-18(11-48-16(6)37)25(26)53-31(44)23-13(3)55-32(54)36-23/h12-15,18-20,23-26,28,35,39-40,45-46H,8-11H2,1-7H3,(H,36,54)(H,41,42)/t12-,13?,14+,15+,18-,19+,20-,23?,24-,25-,26-,28-,33+,34+/m1/s1
InChIKeyNDTVBSYQVXVGSK-FDLZIUOSSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (3192491)
ChEBI Ontology
Outgoing Relation(s)
U-77,802 (CHEBI:224764) has functional parent tetracarboxylic acid (CHEBI:35742)
U-77,802 (CHEBI:224764) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
(3R)-3-[(2R,3R,4R,5R,6R)-6-(acetyloxymethyl)-3-hydroxy-4-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyl-5-[(1S)-1-[(2R)-2-methylbutanoyl]oxyethyl]oxan-2-yl]oxy-5-(5-methyl-2-sulanylidene-1,3-thiazolidine-4-carbonyl)oxyoxan-2-yl]-2,3-dihydroxy-6-imino-5-oxocyclohexene-1-carboxylic acid
Manual XrefsDatabases
78443246ChemSpider