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CHEBI:200677 - Nai414-A

ChEBI IDCHEBI:200677
ChEBI NameNai414-A
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SubmitterMetaboLights
DownloadsMolfile
FormulaC44H56Cl2N2O10
Net Charge0
Average Mass843.842
Monoisotopic Mass842.33120
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)cc7Cl)[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/C44H56Cl2N2O10/c1-6-24-20-44-38(51)33(41(55)58-44)37(50)43(7-2)25(12-10-8-9-11-17-42(44,5)21-27(24)40(53)54)14-15-26-28(43)16-13-22(3)36(26)57-32-19-30(49)34(23(4)56-32)48-39(52)35-29(45)18-31(46)47-35/h11,14-15,17-18,21-26,28,30,32,34,36,47,49-50H,6-10,12-13,16,19-20H2,1-5H3,(H,48,52)(H,53,54)/b17-11-,37-33?/t22-,23+,24-,25+,26-,28-,30+,32-,34+,36-,42-,43+,44+/m0/s1
InChIKeyVHBXIUWGOHTVNV-QDTWRNHFSA-N
Species of MetaboliteComponentSourceComments
Actinoallomurusspecies (ncbitaxon:1872127) - PubMed (22616554)
ChEBI Ontology
Outgoing Relation(s)
Nai414-A (CHEBI:200677) is a macrolide (CHEBI:25106)
IUPAC Name 
(1S,3S,6S,7Z,13R,16S,17S,18S,21S,22R)-17-[(2R,4R,5S,6R)-5-[(3,5-dichloro-1H-pyrrole-2-carbonyl)amino]-4-hydroxy-6-methyloxan-2-yl]oxy-3,22-diethyl-23-hydroxy-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