CHEBI:203208 - Abybetaomicin J

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Abybetaomicin J
ChEBI ID CHEBI:203208
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C38H46O11S
Net Charge 0
Average Mass 710.840
Monoisotopic Mass 710.27608
InChI InChI=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
InChIKey HEIHBBPLLFNNDR-ONVIIIJXSA-N
SMILES S([C@@H]1[C@H]2O[C@@]34C5=C(O)[C@H](C)C[C@@H](C([C@H]4CC1[C@]3(OC5=O)C[C@H]2C)=O)C)[C@H]6[C@@H]7C(=O)[C@H](C[C@@H](C)C(=C8[C@@]79O[C@@H]%10[C@H](C6[C@]9(OC8=O)C[C@H]%10C)O)O)C
Metabolite of Species Details
Verrucosisporaspecies MS100128 (NCBI:txid1171889) See: PubMed
ChEBI Ontology
Outgoing 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 Xref Database
78436975 ChemSpider
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