CHEBI:203784 - Azalomycin F4a 2-ethylpentyl ester

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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 Azalomycin F4a 2-ethylpentyl ester
ChEBI ID CHEBI:203784
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C63H109N3O17
Net Charge 0
Average Mass 1180.569
Monoisotopic Mass 1179.77570
InChI InChI=1S/C63H109N3O17/c1-11-21-46(12-2)38-80-57(75)36-58(76)81-49-30-47(67)32-50-34-55(73)60(77)63(79,83-50)37-56(74)41(5)27-28-51(69)45(9)54(72)35-53(71)40(4)24-20-26-44(8)61(78)82-59(43(7)25-19-23-39(3)52(70)33-48(68)31-49)42(6)22-17-15-13-14-16-18-29-66-62(64)65-10/h13-14,19-20,23-26,40-43,45-56,59-60,67-74,77,79H,11-12,15-18,21-22,27-38H2,1-10H3,(H3,64,65,66)/b14-13+,24-20-,25-19-,39-23-,44-26-
InChIKey GHXGVGWREDOHFM-TTZJCZNXSA-N
SMILES O=C1OC(C(C=CC=C(C(O)CC(O)CC(OC(=O)CC(=O)OCC(CCC)CC)CC(O)CC2OC(CC(C(CCC(C(C(CC(C(C=CC=C1C)C)O)O)C)O)C)O)(O)C(O)C(C2)O)C)C)C(CCC/C=C/CCCNC(=NC)N)C
Metabolite of Species Details
Streptomycesspecies 211726 (NCBI:txid686293) See: DOI
ChEBI Ontology
Outgoing Azalomycin F4a 2-ethylpentyl ester (CHEBI:203784) is a macrolide (CHEBI:25106)
IUPAC Name
3-O-[(10Z,12Z,18Z,20Z)-3,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-15-[(E)-10-[(N'-methylcarbamimidoyl)amino]dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-5-yl] 1-O-(2-ethylpentyl) propanedioate
Manual Xref Database
78444058 ChemSpider
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