EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:225179 - Plusbacin A3

ChEBI IDCHEBI:225179
ChEBI NamePlusbacin A3
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC50H83N11O20
Net Charge0
Average Mass1158.271
Monoisotopic Mass1157.58158
SMILESCC(C)CCCCCCCCCCC1CC(=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/C50H83N11O20/c1-24(2)14-11-9-7-5-6-8-10-12-15-27-22-32(66)57-33(26(4)63)41(70)54-25(3)45(74)60-20-17-30(64)36(60)43(72)55-28(16-13-19-53-50(51)52)40(69)58-34(38(67)47(76)77)42(71)56-29(23-62)46(75)61-21-18-31(65)37(61)44(73)59-35(49(80)81-27)39(68)48(78)79/h24-31,33-39,62-65,67-68H,5-23H2,1-4H3,(H,54,70)(H,55,72)(H,56,71)(H,57,66)(H,58,69)(H,59,73)(H,76,77)(H,78,79)(H4,51,52,53)/t25-,26-,27?,28+,29-,30-,31-,33-,34-,35+,36+,37+,38-,39+/m1/s1
InChIKeyHFPVTZNYHFSJMC-RDOOFJRMSA-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 A3 (CHEBI:225179) 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-(11-methyldodecyl)-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