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CHEBI:204471 - Oscillapeptin J

ChEBI IDCHEBI:204471
ChEBI NameOscillapeptin J
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC47H68N10O18S
Net Charge0
Average Mass1093.180
Monoisotopic Mass1092.44338
SMILESCC[C@@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)O)N2C(=O)[C@H](CC[C@H]2O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](O)COS(=O)(=O)O)[C@@H](C)OC1=O
InChIInChI=1S/C47H68N10O18S/c1-6-23(2)36-46(70)75-25(4)37(55-40(64)32(20-26-9-13-28(59)14-10-26)53-42(66)34(61)22-74-76(71,72)73)43(67)51-30(8-7-19-50-47(48)49)39(63)52-31-17-18-35(62)57(44(31)68)38(24(3)58)45(69)56(5)33(41(65)54-36)21-27-11-15-29(60)16-12-27/h9-16,23-25,30-38,58-62H,6-8,17-22H2,1-5H3,(H,51,67)(H,52,63)(H,53,66)(H,54,65)(H,55,64)(H4,48,49,50)(H,71,72,73)/t23-,24-,25-,30+,31+,32+,33+,34-,35-,36+,37+,38+/m1/s1
InChIKeyTYSLVBJOPFOBFU-KHIPEBSYSA-N
Species of MetaboliteComponentSourceComments
Planktothrix rubescens (ncbitaxon:59512) - PubMed (12662108)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Oscillapeptin J (CHEBI:204471) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
[(2R)-3-[[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-8-[(2R)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-2-[(1R)-1-hydroxyethyl]-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulate
Manual XrefsDatabases
10258059ChemSpider