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CHEBI:218776 - Plusbacin B4

ChEBI IDCHEBI:218776
ChEBI NamePlusbacin B4
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC50H83N11O19
Net Charge0
Average Mass1142.272
Monoisotopic Mass1141.58667
SMILESCCCCCCCCCCCCCC1CC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N2CCC[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/C50H83N11O19/c1-4-5-6-7-8-9-10-11-12-13-14-17-28-24-33(65)57-34(27(3)63)42(70)54-26(2)45(73)60-22-16-19-31(60)41(69)55-29(18-15-21-53-50(51)52)40(68)58-35(38(66)47(75)76)43(71)56-30(25-62)46(74)61-23-20-32(64)37(61)44(72)59-36(49(79)80-28)39(67)48(77)78/h26-32,34-39,62-64,66-67H,4-25H2,1-3H3,(H,54,70)(H,55,69)(H,56,71)(H,57,65)(H,58,68)(H,59,72)(H,75,76)(H,77,78)(H4,51,52,53)/t26-,27-,28?,29+,30-,31+,32-,34-,35-,36+,37+,38-,39+/m1/s1
InChIKeyCYHRYKJCGPPJFP-IAMMXNMASA-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 B4 (CHEBI:218776) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(2R)-2-[(3R,6R,9S,12S,18R,21R,28S,31S,32R)-28-[(S)-carboxy(hydroxy)methyl]-9-[3-(diaminomethylideneamino)propyl]-32-hydroxy-21-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-2,5,8,11,17,20,23,27,30-nonaoxo-25-tridecyl-26-oxa-1,4,7,10,16,19,22,29-octazatricyclo[29.3.0.012,16]tetratriacontan-6-yl]-2-hydroxyacetic acid