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CHEBI:219957 - Paenibacterin

ChEBI IDCHEBI:219957
ChEBI NamePaenibacterin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC79H145N17O17
Net Charge0
Average Mass1605.131
Monoisotopic Mass1604.10044
SMILESCCCCCCCCCCCCCCC(=O)N[C@@H](CCCN)C(=O)N[C@H](C(=O)N[C@@H]1C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@@H]1C)C(C)C
InChIInChI=1S/C79H145N17O17/c1-13-16-17-18-19-20-21-22-23-24-25-26-39-60(99)84-53(36-31-42-82)69(102)90-63(49(8)9)76(109)95-66-52(12)113-79(112)65(51(11)15-3)94-70(103)55(35-28-30-41-81)86-75(108)62(48(6)7)92-73(106)59-38-33-44-96(59)78(111)64(50(10)14-2)93-72(105)58(46-98)89-67(100)54(34-27-29-40-80)85-74(107)61(47(4)5)91-71(104)57(45-97)88-68(101)56(37-32-43-83)87-77(66)110/h47-59,61-66,97-98H,13-46,80-83H2,1-12H3,(H,84,99)(H,85,107)(H,86,108)(H,87,110)(H,88,101)(H,89,100)(H,90,102)(H,91,104)(H,92,106)(H,93,105)(H,94,103)(H,95,109)/t50-,51-,52+,53-,54-,55-,56-,57-,58-,59-,61-,62-,63-,64-,65-,66-/m0/s1
InChIKeyGZPVAWHDCVFCAB-APSGCZIASA-N
Species of MetaboliteComponentSourceComments
Paenibacillusspecies (ncbitaxon:58172) - PubMed (22367082)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Paenibacterin (CHEBI:219957) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
N-[(2S)-5-amino-1-[[(2S)-1-[[(3S,6S,9S,12S,15S,18S,21S,22R,25S,28S,31S,34S)-9,28-bis(4-aminobutyl)-18-(3-aminopropyl)-3,25-bis[(2S)-butan-2-yl]-6,15-bis(hydroxymethyl)-22-methyl-2,5,8,11,14,17,20,24,27,30,33-undecaoxo-12,31-di(propan-2-yl)-23-oxa-1,4,7,10,13,16,19,26,29,32-decazabicyclo[32.3.0]heptatriacontan-21-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]pentadecanamide
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