CHEBI:227081 - Cymbimicin A

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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 Cymbimicin A
ChEBI ID CHEBI:227081
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C59H92N2O14
Net Charge 0
Average Mass 1053.385
Monoisotopic Mass 1052.65486
InChI InChI=1S/C59H92N2O14/c1-14-46(52(64)38(6)22-18-19-26-44-31-45(70-11)33-59(72-13,75-44)30-29-36(4)21-20-25-43-34-73-41(9)58(10,69)54(43)65)47(62)28-27-37(5)48(63)32-49(71-12)39(7)55(66)60-50(35(2)3)56(67)61-51-40(8)53(74-57(51)68)42-23-16-15-17-24-42/h15-27,35,38-41,43-54,62-65,69H,14,28-34H2,1-13H3,(H,60,66)(H,61,67)/b22-18+,25-20+,26-19+,36-21+,37-27+
InChIKey OTPHGOIPHMPUPP-IUECHDAESA-N
SMILES O=C1OC(C2=CC=CC=C2)C(C1NC(=O)C(NC(=O)C(C(OC)CC(O)/C(=C/CC(O)C(C(O)C(/C=C/C=C/C3OC(OC)(CC(C3)OC)CC/C(=C/C=C/C4C(O)C(O)(C(C)OC4)C)/C)C)CC)/C)C)C(C)C)C
Metabolite of Species Details
Micromonosporaspecies (NCBI:txid1876) See: PubMed
ChEBI Ontology
Outgoing Cymbimicin A (CHEBI:227081) is a terpene glycoside (CHEBI:61777)
IUPAC Name
(6E,13E,15E)-16-[6-[(3E,5E)-6-(4,5-dihydroxy-5,6-dimethyloxan-3-yl)-3-methylhexa-3,5-dienyl]-4,6-dimethoxyoxan-2-yl]-10-ethyl-5,9,11-trihydroxy-3-methoxy-2,6,12-trimethyl-N-[3-methyl-1-[(4-methyl-2-oxo-5-phenyloxolan-3-yl)amino]-1-oxobutan-2-yl]hexadeca-6,13,15-trienamide
Manual Xref Database
8594051 ChemSpider
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