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CHEBI:222146 - Paenilamicin B2

ChEBI IDCHEBI:222146
ChEBI NamePaenilamicin B2
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC42H86N16O13
Net Charge0
Average Mass1023.249
Monoisotopic Mass1022.65603
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)CCCN=C(N)N)C(=O)NCC(=O)NCCCNCCCCN
InChIInChI=1S/C42H86N16O13/c1-24(54-41(71)36(66)32(63)17-25(60)9-6-12-44)37(67)56-29(21-49-3)39(69)58-35(27(45)10-7-15-52-42(46)47)40(70)57-30(23-59)31(62)18-26(61)19-33(64)55-28(20-48-2)38(68)53-22-34(65)51-16-8-14-50-13-5-4-11-43/h24-32,35-36,48-50,59-63,66H,4-23,43-45H2,1-3H3,(H,51,65)(H,53,68)(H,54,71)(H,55,64)(H,56,67)(H,57,70)(H,58,69)(H4,46,47,52)/t24-,25-,26+,27-,28+,29+,30+,31-,32+,35-,36-/m1/s1
InChIKeyVNMHQYJCXIYPQH-CIRCOHDCSA-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 B2 (CHEBI:222146) is a peptide (CHEBI:16670)
IUPAC Name 
(2R,3S,5R)-8-amino-N-[(2R)-1-[[(2S)-1-[[(2R,3R)-3-amino-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]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-3-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2,3,5-trihydroxyoctanamide