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CHEBI:200583 - Plusbacin A1

ChEBI IDCHEBI:200583
ChEBI NamePlusbacin A1
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC48H79N11O20
Net Charge0
Average Mass1130.217
Monoisotopic Mass1129.55028
SMILESCCCCCCCCCCCC1CC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N2CC[C@@H](O)[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]([C@@H](O)C(=O)O)C(=O)N[C@H](CO)C(=O)N2CC[C@@H](O)[C@H]2C(=O)N[C@@H]([C@H](O)C(=O)O)C(=O)O1
InChIInChI=1S/C48H79N11O20/c1-4-5-6-7-8-9-10-11-12-14-25-21-30(64)55-31(24(3)61)39(68)52-23(2)43(72)58-19-16-28(62)34(58)41(70)53-26(15-13-18-51-48(49)50)38(67)56-32(36(65)45(74)75)40(69)54-27(22-60)44(73)59-20-17-29(63)35(59)42(71)57-33(47(78)79-25)37(66)46(76)77/h23-29,31-37,60-63,65-66H,4-22H2,1-3H3,(H,52,68)(H,53,70)(H,54,69)(H,55,64)(H,56,67)(H,57,71)(H,74,75)(H,76,77)(H4,49,50,51)/t23-,24-,25?,26+,27-,28-,29-,31-,32-,33+,34+,35+,36-,37+/m1/s1
InChIKeyAMBMNVMTAJAUOI-IUNGFNNNSA-N
Species of MetaboliteComponentSourceComments
Pseudomonasspecies (ncbitaxon:306) - PubMed (1500346)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Plusbacin A1 (CHEBI:200583) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(2R)-2-[(3R,6R,9S,12S,13R,18R,21R,28S,31S,32R)-28-[(S)-carboxy(hydroxy)methyl]-9-[3-(diaminomethylideneamino)propyl]-13,32-dihydroxy-21-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-2,5,8,11,17,20,23,27,30-nonaoxo-25-undecyl-26-oxa-1,4,7,10,16,19,22,29-octazatricyclo[29.3.0.012,16]tetratriacontan-6-yl]-2-hydroxyacetic acid