EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:85647 - avilamycin A precursor

ChEBI IDCHEBI:85647
ChEBI Nameavilamycin A precursor
Stars
DefinitionAn oligosaccharide derivative that is produced by Streptomyces viridochromogenes and is an epimeric intermediate in the biosynthesis of avilamycin A.
Last Modified6 February 2018
Submittergemma
DownloadsMolfile
FormulaC61H88Cl2O32
Net Charge0
Average Mass1404.249
Monoisotopic Mass1402.46358
SMILES[H][C@@]12OCO[C@@]1([H])[C@](O)(C(C)=O)[C@@H](C)O[C@]21O[C@@]2([H])[C@@H](OC(=O)C(C)C)[C@H](O[C@@H]3O[C@H](COC)[C@@H](O[C@@H]4O[C@H](C)[C@H](OC)[C@H](O[C@H]5C[C@@]6(C)OC7(C[C@@H](O)[C@H](O[C@H]8C[C@@H](O)[C@H](OC(=O)c9c(C)c(Cl)c(O)c(Cl)c9OC)[C@@H](C)O8)[C@@H](C)O7)O[C@]6([H])[C@@H](C)O5)[C@H]4O)[C@@H](O)[C@@H]3OC)OC[C@]2([H])O1
InChIInChI=1S/C61H88Cl2O32/c1-21(2)53(70)87-49-45-32(92-61(93-45)52-51(78-20-79-52)60(72,27(8)64)28(9)91-61)19-77-56(49)89-57-48(76-14)39(68)44(31(83-57)18-73-11)88-55-40(69)47(43(74-12)24(5)82-55)85-34-17-58(10)50(26(7)81-34)94-59(95-58)16-30(66)42(25(6)90-59)84-33-15-29(65)41(23(4)80-33)86-54(71)35-22(3)36(62)38(67)37(63)46(35)75-13/h21,23-26,28-34,39-45,47-52,55-57,65-69,72H,15-20H2,1-14H3/t23-,24-,25-,26-,28-,29-,30-,31-,32+,33+,34+,39-,40-,41-,42-,43+,44-,45-,47-,48+,49-,50-,51-,52-,55+,56+,57+,58-,59?,60+,61-/m1/s1
InChIKeyXIRGHRXBGGPPKY-RAYFNNEQSA-N
Roles Classification
Biological Role:
bacterial metabolite  Any prokaryotic metabolite produced during a metabolic reaction in bacteria.
ChEBI Ontology
Outgoing Relation(s)
avilamycin A precursor (CHEBI:85647) has role bacterial metabolite (CHEBI:76969)
avilamycin A precursor (CHEBI:85647) is a benzoate ester (CHEBI:36054)
avilamycin A precursor (CHEBI:85647) is a cyclic acetal (CHEBI:59770)
avilamycin A precursor (CHEBI:85647) is a dichlorobenzene (CHEBI:23697)
avilamycin A precursor (CHEBI:85647) is a oligosaccharide derivative (CHEBI:63563)
avilamycin A precursor (CHEBI:85647) is a ortho ester (CHEBI:71989)
avilamycin A precursor (CHEBI:85647) is a oxaspiro compound (CHEBI:37948)
avilamycin A precursor (CHEBI:85647) is a phenols (CHEBI:33853)
avilamycin A precursor (CHEBI:85647) is a tertiary α-hydroxy ketone (CHEBI:139592)
IUPAC Name 
(2R,3S,4R,6S)-6-{[(3aR,4R,4'R,5'S,6S,6'R,7aR)-6-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5S,6S)-6-({(2R,3aS,3a'R,6S,6'R,7R,7'S,7aR,7a'R)-7'-acetyl-7'-hydroxy-6'-methyl-7-[(2-methylpropanoyl)oxy]octahydro-2'H,4H-2,4'-spirobi[[1,3]dioxolo[4,5-c]pyran]-6-yl}oxy)-4-hydroxy-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-methoxy-6-methyloxan-4-yl]oxy}-4'-hydroxy-4,6',7a-trimethyltetrahydro-4H-spiro[1,3-dioxolo[4,5-c]pyran-2,2'-oxan]-5'-yl]oxy}-4-hydroxy-2-methyloxan-3-yl 3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoate
Citations