CHEBI:207500 - 13-Demethoxyascomycin

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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 13-Demethoxyascomycin
ChEBI ID CHEBI:207500
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C42H67NO11
Net Charge 0
Average Mass 761.994
Monoisotopic Mass 761.47141
InChI InChI=1S/C42H67NO11/c1-9-30-19-24(2)18-25(3)20-37(52-8)35-16-13-27(5)42(50,54-35)39(47)40(48)43-17-11-10-12-31(43)41(49)53-38(28(6)33(45)23-34(30)46)26(4)21-29-14-15-32(44)36(22-29)51-7/h19,21,25,27-33,35-38,44-45,50H,9-18,20,22-23H2,1-8H3/b24-19-,26-21+/t25-,27+,28+,29-,30+,31-,32+,33-,35-,36+,37-,38+,42+/m0/s1
InChIKey NQOSTUJJRNZJSF-OGNDCYJKSA-N
SMILES O=C1N2[C@H](C(=O)O[C@H](/C(=C/[C@H]3C[C@@H](OC)[C@H](O)CC3)/C)[C@@H]([C@@H](O)CC(=O)[C@H](CC)C=C(C[C@@H](C[C@@H]([C@H]4O[C@](C1=O)(O)[C@@H](CC4)C)OC)C)C)C)CCCC2
Metabolite of Species Details
Streptomyces hygroscopicus (NCBI:txid1912) See: PubMed
ChEBI Ontology
Outgoing 13-Demethoxyascomycin (CHEBI:207500) is a lactam (CHEBI:24995)
13-Demethoxyascomycin (CHEBI:207500) is a macrolide (CHEBI:25106)
IUPAC Name
(1R,9S,12S,13R,14S,17R,18Z,21S,23S,24S,27R)-17-ethyl-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23-methoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
Manual Xref Database
78439767 ChemSpider
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