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CHEBI:222132 - Paenilamicin A2

ChEBI IDCHEBI:222132
ChEBI NamePaenilamicin A2
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC42H86N14O13
Net Charge0
Average Mass995.235
Monoisotopic Mass994.64988
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)CCCN)[C@H](N)CCCCN)C(=O)NCC(=O)NCCCNCCCCN
InChIInChI=1S/C42H86N14O13/c1-25(52-42(69)37(64)33(61)18-26(58)10-8-14-45)38(65)54-30(22-48-3)40(67)56-36(28(46)11-4-5-12-43)41(68)55-31(24-57)32(60)19-27(59)20-34(62)53-29(21-47-2)39(66)51-23-35(63)50-17-9-16-49-15-7-6-13-44/h25-33,36-37,47-49,57-61,64H,4-24,43-46H2,1-3H3,(H,50,63)(H,51,66)(H,52,69)(H,53,62)(H,54,65)(H,55,68)(H,56,67)/t25-,26-,27+,28-,29+,30+,31+,32-,33+,36-,37-/m1/s1
InChIKeyOKJNAZZAWXNJOF-CDNLDTHVSA-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 A2 (CHEBI:222132) is a peptide (CHEBI:16670)
IUPAC Name 
(2R,3S,5R)-8-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-trihydroxyoctanamide