CHEBI:218090 - Divergolide C

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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 Divergolide C
ChEBI ID CHEBI:218090
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C31H33NO8
Net Charge 0
Average Mass 547.604
Monoisotopic Mass 547.22062
InChI InChI=1S/C31H33NO8/c1-6-17-7-9-19(33)21(13-15(2)3)40-30(39)31(5)12-11-22(35)32-26-25(31)29(38)23-18(28(26)37)14-16(4)27(36)24(23)20(34)10-8-17/h7,9,11-14,17,19,21,33,36H,6,8,10H2,1-5H3,(H,32,35)/b9-7+/t17-,19-,21-,31+/m0/s1
InChIKey AJEFLORKFONMBD-PSDJQMKZSA-N
SMILES O=C1O[C@@H](C=C(C)C)[C@@H](O)C=C[C@@H](CCC(C=2C=3C(C=4[C@]1(C=CC(=O)NC4C(=O)C3C=C(C)C2O)C)=O)=O)CC
Metabolite of Species Details
Streptomyces (NCBI:txid1883) See: DOI
Streptomycesspecies (NCBI:txid1931) See: PubMed
ChEBI Ontology
Outgoing Divergolide C (CHEBI:218090) is a macrolide (CHEBI:25106)
IUPAC Names
(9R,10E,12S,13S,16R)-9-ethyl-4,12-dihydroxy-3,16-dimethyl-13-(2-methylprop-1-enyl)-14-oxa-20-azatetracyclo[19.3.1.05,24.016,22]pentacosa-1(24),2,4,10,17,21-hexaene-6,15,19,23,25-pentone
(9R,10Z,12S,13S,16S)-9-ethyl-4,12,23,25-tetrahydroxy-3,16-dimethyl-13-(2-methylprop-1-enyl)-14-oxa-20-azatetracyclo[19.3.1.05,24.016,22]pentacosa-1(24),2,4,10,17,21(25),22-heptaene-6,15,19-trione
Manual Xrefs Databases
62934197 ChemSpider
74169143 ChemSpider
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