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CHEBI:227602 - Pseudoalterobactin B

ChEBI IDCHEBI:227602
ChEBI NamePseudoalterobactin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC41H63N13O21S
Net Charge0
Average Mass1106.092
Monoisotopic Mass1105.39822
SMILESNC(=O)CC(NC(=O)CC(O)C(N)CCCCNC(=O)c1ccc(S(=O)(=O)O)c(O)c1O)C(=O)NC(C(=O)NC1CCCCNC(=O)CNC(=O)C(C(O)C(=O)O)NC(=O)C(CCCN=C(N)N)NC1=O)C(O)C(=O)O
InChIInChI=1S/C41H63N13O21S/c42-18(6-1-3-12-47-33(63)17-9-10-23(76(73,74)75)30(60)29(17)59)22(55)15-25(57)50-21(14-24(43)56)36(66)54-28(32(62)40(71)72)38(68)52-19-7-2-4-11-46-26(58)16-49-37(67)27(31(61)39(69)70)53-35(65)20(51-34(19)64)8-5-13-48-41(44)45/h9-10,18-22,27-28,31-32,55,59-62H,1-8,11-16,42H2,(H2,43,56)(H,46,58)(H,47,63)(H,49,67)(H,50,57)(H,51,64)(H,52,68)(H,53,65)(H,54,66)(H,69,70)(H,71,72)(H4,44,45,48)(H,73,74,75)
InChIKeyFMENUGFMERBZKJ-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Pseudoalteromonas (ncbitaxon:53246) - PubMed (14700282)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Pseudoalterobactin B (CHEBI:227602) is a peptide (CHEBI:16670)
IUPAC Name 
3-[[4-amino-2-[[4-amino-8-[(2,3-dihydroxy-4-sulobenzoyl)amino]-3-hydroxyoctanoyl]amino]-4-oxobutanoyl]amino]-4-[[6-[carboxy(hydroxy)methyl]-9-[3-(diaminomethylideneamino)propyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-2-hydroxy-4-oxobutanoic acid
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