EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:40093 - C32-O-(1-METHYL-INDOL-5-YL) 18-HYDROXY-ASCOMYCIN

Default Structure
ChEBI IDCHEBI:40093
ChEBI NameC32-O-(1-METHYL-INDOL-5-YL) 18-HYDROXY-ASCOMYCIN
Stars
DownloadsMolfile
FormulaC52H76N2O13
Net Charge0
Average Mass937.181
Monoisotopic Mass936.53474
SMILES[H]O[C@@]12O[C@@]([H])([C@@]([H])(OC([H])([H])[H])C([H])([H])[C@@]1([H])C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])/C(C([H])([H])[H])=C(\[H])[C@@]([H])(C([H])([H])C([H])([H])[H])C(=O)C([H])([H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(/C(=C(\[H])[C@]1([H])C([H])([H])C([H])([H])[C@@]([H])(Oc3c([H])c([H])c4c(c3[H])c([H])c([H])n4C([H])([H])[H])[C@]([H])(OC([H])([H])[H])C1([H])[H])C([H])([H])[H])OC(=O)[C@@]1([H])N(C(=O)C2=O)C([H])([H])C([H])([H])C([H])([H])C1([H])[H]
InChIInChI=1S/C52H76N2O13/c1-11-35-23-29(2)46(57)30(3)24-44(63-9)48-45(64-10)25-32(5)52(61,67-48)49(58)50(59)54-20-13-12-14-39(54)51(60)66-47(33(6)40(55)28-41(35)56)31(4)22-34-15-18-42(43(26-34)62-8)65-37-16-17-38-36(27-37)19-21-53(38)7/h16-17,19,21-23,27,30,32-35,39-40,42-48,55,57,61H,11-15,18,20,24-26,28H2,1-10H3/b29-23+,31-22+/t30-,32-,33-,34+,35-,39+,40+,42-,43-,44+,45+,46-,47-,48-,52-/m1/s1
InChIKeyAPSPCHLQXFEUHG-CPBVNLROSA-N
ChEBI Ontology
Outgoing Relation(s)
C32-O-(1-METHYL-INDOL-5-YL) 18-HYDROXY-ASCOMYCIN (CHEBI:40093) is a unclassifieds (CHEBI:27189)
Synonyms  Source
(3S,4R,5S,8R,9E,11S,12R,14S,15R,16S,18R,19R,26aS)-8-ethyl-5,11,19-trihydroxy-14,16-dimethoxy-3-[(E)-2-{(1R,3R,4R)-3-methoxy-4-[(1-methyl-1H-indol-5-yl)oxy]cyclohexyl}-1-methylethenyl]-4,10,12,18-tetramethyl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-3H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosine-1,7,20,21(4H,23H)-tetronePDBeChem
C32-O-(1-METHYL-INDOL-5-YL) 18-HYDROXY-ASCOMYCINPDBeChem
Manual XrefsDatabases
587PDBeChem