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CHEBI:222140 - Paenilamicin B1

ChEBI IDCHEBI:222140
ChEBI NamePaenilamicin B1
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC43H88N16O13
Net Charge0
Average Mass1037.276
Monoisotopic Mass1036.67168
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)CCCN=C(N)N)C(=O)NCC(=O)NCCCNCCCCN
InChIInChI=1S/C43H88N16O13/c1-25(55-42(72)37(67)33(64)18-26(61)10-4-5-12-44)38(68)57-30(22-50-3)40(70)59-36(28(46)11-8-16-53-43(47)48)41(71)58-31(24-60)32(63)19-27(62)20-34(65)56-29(21-49-2)39(69)54-23-35(66)52-17-9-15-51-14-7-6-13-45/h25-33,36-37,49-51,60-64,67H,4-24,44-46H2,1-3H3,(H,52,66)(H,54,69)(H,55,72)(H,56,65)(H,57,68)(H,58,71)(H,59,70)(H4,47,48,53)/t25-,26-,27+,28-,29+,30+,31+,32-,33+,36-,37-/m1/s1
InChIKeyBQTCONVHRFKHOI-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 B1 (CHEBI:222140) is a peptide (CHEBI:16670)
IUPAC Name 
(2R,3S,5R)-9-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-trihydroxynonanamide