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CHEBI:218182 - 19-O-malonylniphimycin

ChEBI IDCHEBI:218182
ChEBI Name19-O-malonylniphimycin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC62H105N3O21
Net Charge0
Average Mass1228.522
Monoisotopic Mass1227.72406
SMILESCN=C(N)NCCC/C=C/CCC[C@H](C)C[C@H](C)[C@H]1OC(=O)[C@H](C)[C@H](O)/C=C\[C@H](C)[C@H](O)C[C@H](O)[C@H](C)[C@@H](O)CC[C@H](C)[C@H](O)C[C@]2(O)O[C@H](C[C@@H](OC(=O)CC(=O)O)C[C@H](O)C[C@@H](O)[C@H](C)[C@H](O)/C=C\C=C/[C@@H]1C)C[C@H](OC(=O)CC(=O)O)[C@H]2O
InChIInChI=1S/C62H105N3O21/c1-35(18-14-12-10-11-13-17-25-65-61(63)64-9)26-39(5)58-38(4)19-15-16-20-46(67)40(6)50(71)28-43(66)27-44(83-56(78)32-54(74)75)29-45-30-53(84-57(79)33-55(76)77)59(80)62(82,86-45)34-52(73)37(3)22-23-47(68)41(7)51(72)31-49(70)36(2)21-24-48(69)42(8)60(81)85-58/h10-11,15-16,19-21,24,35-53,58-59,66-73,80,82H,12-14,17-18,22-23,25-34H2,1-9H3,(H,74,75)(H,76,77)(H3,63,64,65)/b11-10+,19-15-,20-16-,24-21-/t35-,36-,37-,38-,39-,40+,41+,42+,43-,44-,45+,46+,47-,48+,49+,50+,51-,52+,53-,58-,59+,62-/m0/s1
InChIKeyXZXMNJUMFYDZBE-KFANHOCHSA-N
Species of MetaboliteComponentSourceComments
Streptomycesspecies IMB7-145 (ncbitaxon:2070498) - PubMed (29308897)
ChEBI Ontology
Outgoing Relation(s)
19-O-malonylniphimycin (CHEBI:218182) has functional parent hexacarboxylic acid (CHEBI:59359)
19-O-malonylniphimycin (CHEBI:218182) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
3-[[(1R,3S,5R,7R,8S,9R,10E,12E,14S,15R,18R,19R,20E,22S,23R,25S,26R,27S,30S,31R,33S,34R,35S)-35-(2-carboxyacetyl)oxy-5,7,9,19,23,25,27,31,33,34-decahydroxy-8,14,18,22,26,30-hexamethyl-15-[(E,2S,4S)-4-methyl-12-[(N'-methylcarbamimidoyl)amino]dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy]-3-oxopropanoic acid
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