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CHEBI:198836 - Nai414-B

ChEBI IDCHEBI:198836
ChEBI NameNai414-B
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SubmitterMetaboLights
DownloadsMolfile
FormulaC44H55Cl3N2O10
Net Charge0
Average Mass878.287
Monoisotopic Mass876.29223
SMILESCC[C@H]1C[C@]23OC(=O)C(=C(O)[C@]4(CC)[C@@H](C=C[C@@H]5[C@@H](O[C@H]6C[C@@H](O)[C@H](NC(=O)c7nc(Cl)c(Cl)c7Cl)[C@@H](C)O6)[C@@H](C)CC[C@@H]54)CCCC/C=C\[C@@]2(C)C=C1C(=O)O)C3=O
InChIInChI=1S/C44H55Cl3N2O10/c1-6-23-19-44-37(52)30(41(56)59-44)36(51)43(7-2)24(12-10-8-9-11-17-42(44,5)20-26(23)40(54)55)14-15-25-27(43)16-13-21(3)35(25)58-29-18-28(50)33(22(4)57-29)49-39(53)34-31(45)32(46)38(47)48-34/h11,14-15,17,20-25,27-29,33,35,48,50-51H,6-10,12-13,16,18-19H2,1-5H3,(H,49,53)(H,54,55)/b17-11-,36-30?/t21-,22+,23-,24+,25-,27-,28+,29-,33+,35-,42-,43+,44+/m0/s1
InChIKeyCKYCWTSOOPXLLW-RSGSNRFNSA-N
Species of MetaboliteComponentSourceComments
Actinoallomurusspecies (ncbitaxon:1872127) - PubMed (22616554)
ChEBI Ontology
Outgoing Relation(s)
Nai414-B (CHEBI:198836) is a macrolide (CHEBI:25106)
IUPAC Name 
(1S,3S,6S,7Z,13R,16S,17S,18S,21S,22R)-3,22-diethyl-23-hydroxy-17-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-[(3,4,5-trichloro-1H-pyrrole-2-carbonyl)amino]oxan-2-yl]oxy-6,18-dimethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-4,7,14,23-tetraene-4-carboxylic acid