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CHEBI:222127 - Paenilamicin A1

ChEBI IDCHEBI:222127
ChEBI NamePaenilamicin A1
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC43H88N14O13
Net Charge0
Average Mass1009.262
Monoisotopic Mass1008.66553
SMILESCNC[C@H](NC(=O)C[C@@H](O)C[C@@H](O)[C@H](CO)NC(=O)[C@H](NC(=O)[C@H](CNC)NC(=O)[C@@H](C)NC(=O)[C@H](O)[C@@H](O)C[C@H](O)CCCCN)[C@H](N)CCCCN)C(=O)NCC(=O)NCCCNCCCCN
InChIInChI=1S/C43H88N14O13/c1-26(53-43(70)38(65)34(62)19-27(59)11-4-6-13-44)39(66)55-31(23-49-3)41(68)57-37(29(47)12-5-7-14-45)42(69)56-32(25-58)33(61)20-28(60)21-35(63)54-30(22-48-2)40(67)52-24-36(64)51-18-10-17-50-16-9-8-15-46/h26-34,37-38,48-50,58-62,65H,4-25,44-47H2,1-3H3,(H,51,64)(H,52,67)(H,53,70)(H,54,63)(H,55,66)(H,56,69)(H,57,68)/t26-,27-,28+,29-,30+,31+,32+,33-,34+,37-,38-/m1/s1
InChIKeyVVMXGAXJKLZYHE-ZANSQXCASA-N
Species of MetaboliteComponentSourceComments
Paenibacillus (ncbitaxon:44249) - PubMed (25080172)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Paenilamicin A1 (CHEBI:222127) is a peptide (CHEBI:16670)
IUPAC Name 
(2R,3S,5R)-9-amino-N-[(2R)-1-[[(2S)-1-[[(2R,3R)-3,7-diamino-1-[[(2S,3R,5S)-7-[[(2S)-1-[[2-[3-(4-aminobutylamino)propylamino]-2-oxoethyl]amino]-3-(methylamino)-1-oxopropan-2-yl]amino]-1,3,5-trihydroxy-7-oxoheptan-2-yl]amino]-1-oxoheptan-2-yl]amino]-3-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2,3,5-trihydroxynonanamide