CHEBI:200677 - Nai414-A

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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 Nai414-A
ChEBI ID CHEBI:200677
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C44H56Cl2N2O10
Net Charge 0
Average Mass 843.840
Monoisotopic Mass 842.33120
InChI InChI=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
InChIKey VHBXIUWGOHTVNV-QDTWRNHFSA-N
SMILES ClC=1NC(C(=O)N[C@H]2[C@H](O)C[C@H](O[C@@H]3[C@H]4C=C[C@H]5CCCCC=C[C@@]6([C@]7(C(C(=C([C@]5([C@H]4CC[C@@H]3C)CC)O)C(=O)O7)=O)C[C@H](CC)C(=C6)C(=O)O)C)O[C@@H]2C)=C(C1)Cl
Metabolite of Species Details
Actinoallomurusspecies (NCBI:txid1872127) See: PubMed
ChEBI Ontology
Outgoing 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