CHEBI:201264 - 25-malonyl demalonylazalomycin F5a monoester

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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 25-malonyl demalonylazalomycin F5a monoester
ChEBI ID CHEBI:201264
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C57H97N3O17
Net Charge 0
Average Mass 1096.407
Monoisotopic Mass 1095.68180
InChI InChI=1S/C57H97N3O17/c1-34-19-16-21-38(5)53(37(4)18-14-12-10-11-13-15-25-60-56(58-8)59-9)76-55(73)39(6)22-17-20-35(2)47(65)31-48(66)40(7)45(63)24-23-36(3)50(68)33-57(74)54(72)49(67)30-44(77-57)28-41(61)26-43(27-42(62)29-46(34)64)75-52(71)32-51(69)70/h10-11,16-17,19-22,35-38,40-50,53-54,61-68,72,74H,12-15,18,23-33H2,1-9H3,(H,69,70)(H2,58,59,60)/t35?,36-,37-,38?,40?,41-,42+,43-,44-,45?,46-,47?,48?,49+,50-,53-,54-,57+/m0/s1
InChIKey ULHJRSBSTUGEPH-AKDAPRSZSA-N
SMILES O=C1O[C@H](C(C=CC=C([C@@H](O)C[C@H](O)C[C@@H](OC(=O)CC(=O)O)C[C@H](O)C[C@@H]2O[C@@](C[C@@H]([C@H](CCC(C(C(CC(C(C=CC=C1C)C)O)O)C)O)C)O)(O)[C@@H](O)[C@@H](C2)O)C)C)[C@H](CCCC=CCCCNC(=NC)NC)C
Metabolite of Species Details
Streptomycesspecies 211726 (NCBI:txid686293) See: PubMed
ChEBI Ontology
Outgoing 25-malonyl demalonylazalomycin F5a monoester (CHEBI:201264) is a macrolide (CHEBI:25106)
IUPAC Name
3-[[(1S,3R,5R,7S,9S,15S,30S,31S,33R,34S,35R)-15-[(2S)-10-[(N,N'-dimethylcarbamimidoyl)amino]dec-6-en-2-yl]-3,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-5-yl]oxy]-3-oxopropanoic acid