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CHEBI:221503 - Plusbacin A2

ChEBI IDCHEBI:221503
ChEBI NamePlusbacin A2
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC49H81N11O20
Net Charge0
Average Mass1144.244
Monoisotopic Mass1143.56593
SMILESCC(C)CCCCCCCCCC1CC(=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/C49H81N11O20/c1-23(2)13-10-8-6-5-7-9-11-14-26-21-31(65)56-32(25(4)62)40(69)53-24(3)44(73)59-19-16-29(63)35(59)42(71)54-27(15-12-18-52-49(50)51)39(68)57-33(37(66)46(75)76)41(70)55-28(22-61)45(74)60-20-17-30(64)36(60)43(72)58-34(48(79)80-26)38(67)47(77)78/h23-30,32-38,61-64,66-67H,5-22H2,1-4H3,(H,53,69)(H,54,71)(H,55,70)(H,56,65)(H,57,68)(H,58,72)(H,75,76)(H,77,78)(H4,50,51,52)/t24-,25-,26?,27+,28-,29-,30-,32-,33-,34+,35+,36+,37-,38+/m1/s1
InChIKeyKDBXJRLNARFRRV-OFDBHDDTSA-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 A2 (CHEBI:221503) 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-25-(10-methylundecyl)-2,5,8,11,17,20,23,27,30-nonaoxo-26-oxa-1,4,7,10,16,19,22,29-octazatricyclo[29.3.0.012,16]tetratriacontan-6-yl]-2-hydroxyacetic acid