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CHEBI:216050 - Diastovaricin II

ChEBI IDCHEBI:216050
ChEBI NameDiastovaricin II
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC44H52N2O12S
Net Charge0
Average Mass832.969
Monoisotopic Mass832.32410
SMILESCC(=O)NC(CSC1=C2NC(=O)/C=C\C=C\C=C/[C@H](C)[C@@H](O)CC(=O)/C(C)=C/C[C@H](O)/C=C/[C@H](C)[C@H](O)[C@@H](C)/C=C(\C)C(=O)c3c(O)c(C)cc(c3C1=O)C2=O)C(=O)O
InChIInChI=1S/C44H52N2O12S/c1-22-12-10-8-9-11-13-34(51)46-37-41(55)30-19-27(6)40(54)36(35(30)42(56)43(37)59-21-31(44(57)58)45-28(7)47)39(53)26(5)18-25(4)38(52)24(3)15-17-29(48)16-14-23(2)33(50)20-32(22)49/h8-15,17-19,22,24-25,29,31-32,38,48-49,52,54H,16,20-21H2,1-7H3,(H,45,47)(H,46,51)(H,57,58)/b9-8+,12-10-,13-11-,17-15+,23-14+,26-18+/t22-,24-,25-,29-,31?,32-,38-/m0/s1
InChIKeyVEDOKYSBCNXSGP-CGNLVAFYSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (3457001)
ChEBI Ontology
Outgoing Relation(s)
Diastovaricin II (CHEBI:216050) is a azamacrocycle (CHEBI:52898)
Diastovaricin II (CHEBI:216050) is a keratan 6'-sulfate (CHEBI:18331)
IUPAC Name 
2-acetamido-3-[[(7E,9S,10S,11S,12E,14S,16E,20S,21S,22Z,24E,26Z)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21-hexamethyl-6,18,28,32,34-pentaoxo-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaen-31-yl]sulanyl]propanoic acid
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