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CHEBI:219268 - Klebsazolicin

ChEBI IDCHEBI:219268
ChEBI NameKlebsazolicin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC76H107N27O30S3
Net Charge0
Average Mass1975.052
Monoisotopic Mass1973.68393
SMILESCC(C)C[C@H](NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)c1csc([C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)c2coc([C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)c3csc([C@H](CO)NC(=O)[C@H](C)NC(=O)c4csc([C@H](CC(N)=O)NC(=O)CNC(=O)C5CCCN5C(=O)[C@H](CO)NC5=N[C@@H](CO)C(=O)N[C@H]5CCC(N)=O)n4)n3)n2)n1)[C@@H](C)O)C(=O)NCC(=O)O
InChIInChI=1S/C76H107N27O30S3/c1-29(2)12-35(62(122)84-19-56(117)118)88-54(115)17-81-53(114)16-83-71(131)57(33(6)109)102-69(129)47-28-135-74(100-47)38(15-52(80)113)94-59(119)30(3)85-63(123)40(21-105)95-60(120)31(4)86-66(126)44-25-133-72(98-44)36(13-50(78)111)93-65(125)41(22-106)96-68(128)46-27-136-75(101-46)42(23-107)97-61(121)32(5)87-67(127)45-26-134-73(99-45)37(14-51(79)112)89-55(116)18-82-70(130)48-8-7-11-103(48)76(132)43(24-108)91-58-34(9-10-49(77)110)92-64(124)39(20-104)90-58/h25-43,48,57,104-109H,7-24H2,1-6H3,(H2,77,110)(H2,78,111)(H2,79,112)(H2,80,113)(H,81,114)(H,82,130)(H,83,131)(H,84,122)(H,85,123)(H,86,126)(H,87,127)(H,88,115)(H,89,116)(H,90,91)(H,92,124)(H,93,125)(H,94,119)(H,95,120)(H,96,128)(H,97,121)(H,102,129)(H,117,118)/t30-,31-,32-,33+,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,48?,57-/m0/s1
InChIKeyRSVIJELKMXTPMI-CKSXXEILSA-N
Species of MetaboliteComponentSourceComments
Klebsiella pneumoniae (ncbitaxon:573) - PubMed (28846667)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Klebsazolicin (CHEBI:219268) is a peptide (CHEBI:16670)
IUPAC Name 
2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[2-[(1S)-3-amino-1-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(1S)-3-amino-1-[[(2S)-2-[[2-[(1S)-1-[[(2S)-2-[[2-[(1S)-3-amino-1-[[2-[[1-[(2S)-2-[[(2S,5S)-2-(3-amino-3-oxopropyl)-5-(hydroxymethyl)-6-oxo-2,5-dihydro-1H-pyrazin-3-yl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-oxopropyl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]-2-hydroxyethyl]-1,3-thiazole-4-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-oxopropyl]-1,3-oxazole-4-carbonyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-oxopropyl]-1,3-thiazole-4-carbonyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetic acid