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CHEBI:220993 - Esmareldine A

ChEBI IDCHEBI:220993
ChEBI NameEsmareldine A
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SubmitterMetaboLights
DownloadsMolfile
FormulaC44H48N4O6
Net Charge0
Average Mass728.890
Monoisotopic Mass728.35739
SMILESCCCCCCCCCCCCCC(=O)OC(C)c1cccc2nc3c(C(=O)O)cc4c(c3nc12)C(C)c1cccc2c1N4c1cccc(C(=O)O)c1N2
InChIInChI=1S/C44H48N4O6/c1-4-5-6-7-8-9-10-11-12-13-14-24-36(49)54-27(3)29-19-16-21-32-38(29)47-41-37-26(2)28-18-15-22-33-42(28)48(35(37)25-31(44(52)53)40(41)45-32)34-23-17-20-30(43(50)51)39(34)46-33/h15-23,25-27,46H,4-14,24H2,1-3H3,(H,50,51)(H,52,53)
InChIKeyPZFAVAQITGAQSF-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - DOI (10.1002/hlca.19880710824)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Esmareldine A (CHEBI:220993) is a tertiary amine (CHEBI:32876)
IUPAC Name 
16-methyl-11-(1-tetradecanoyloxyethyl)-1,6,13,22-tetrazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5,7,9,11,13,17(29),18,20,23,25,27-tridecaene-4,24-dicarboxylic acid
Manual XrefsDatabases
8548195ChemSpider