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CHEBI:203208 - Abybetaomicin J

ChEBI IDCHEBI:203208
ChEBI NameAbybetaomicin J
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC38H46O11S
Net Charge0
Average Mass710.842
Monoisotopic Mass710.27608
SMILESC[C@@H]1C[C@H](C)C(=O)[C@H]2CC3[C@H](S[C@@H]4C5[C@H](O)[C@H]6O[C@]78/C(=C(/O)[C@H](C)C[C@H](C)C(=O)[C@@H]47)C(=O)O[C@]58C[C@H]6C)[C@H]4O[C@]25/C(=C\1O)C(=O)O[C@]35C[C@H]4C
InChIInChI=1S/C38H46O11S/c1-12-7-14(3)26(41)22-33(44)48-35-10-17(6)30-31(19(35)9-18(24(12)39)37(22,35)47-30)50-32-20-28(43)29-16(5)11-36(20)38(46-29)21(32)25(40)13(2)8-15(4)27(42)23(38)34(45)49-36/h12-21,28-32,41-43H,7-11H2,1-6H3/b26-22+,27-23+/t12-,13-,14+,15+,16+,17+,18+,19?,20?,21-,28-,29-,30-,31-,32+,35+,36+,37-,38-/m0/s1
InChIKeyHEIHBBPLLFNNDR-ONVIIIJXSA-N
Species of MetaboliteComponentSourceComments
Verrucosisporaspecies MS100128 (ncbitaxon:1171889) - PubMed (23225604)
ChEBI Ontology
Outgoing Relation(s)
Abybetaomicin J (CHEBI:203208) is a furopyran (CHEBI:74927)
IUPAC Name 
(1S,2S,4R,5S,7S,9R,10Z,14R,16R,18S)-2,10-dihydroxy-4-[[(1S,2S,5S,7S,9R,10Z,14R,16R,18S)-10-hydroxy-7,9,16-trimethyl-6,12-dioxo-13,17-dioxapentacyclo[9.5.2.03,14.05,18.014,18]octadec-10-en-2-yl]sulanyl]-7,9,16-trimethyl-13,17-dioxapentacyclo[9.5.2.03,14.05,18.014,18]octadec-10-ene-6,12-dione
Manual XrefsDatabases
78436975ChemSpider