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CHEBI:211065 - Oscillapeptin E

ChEBI IDCHEBI:211065
ChEBI NameOscillapeptin E
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC55H75N7O17S
Net Charge0
Average Mass1138.304
Monoisotopic Mass1137.49401
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)CC)N2C(=O)[C@H](CCC2O)NC(=O)[C@H](CCc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](CCc2ccc(O)cc2)NC(=O)[C@@H](COS(=O)(=O)O)OC)[C@@H](C)OC1=O
InChIInChI=1S/C55H75N7O17S/c1-8-31(3)45-55(73)79-33(5)46(60-49(67)40(26-20-35-17-23-38(64)24-18-35)56-51(69)43(77-7)30-78-80(74,75)76)52(70)57-39(25-19-34-15-21-37(63)22-16-34)48(66)58-41-27-28-44(65)62(53(41)71)47(32(4)9-2)54(72)61(6)42(50(68)59-45)29-36-13-11-10-12-14-36/h10-18,21-24,31-33,39-47,63-65H,8-9,19-20,25-30H2,1-7H3,(H,56,69)(H,57,70)(H,58,66)(H,59,68)(H,60,67)(H,74,75,76)/t31-,32-,33+,39-,40+,41-,42-,43+,44?,45-,46-,47-/m0/s1
InChIKeyIPSPUQFSLMOERD-GTMVTISVSA-N
Species of MetaboliteComponentSourceComments
Planktothrix agardhii (ncbitaxon:1160) - DOI (10.1016/s0040-4020(99)00341-5)
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 E (CHEBI:211065) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
[(2R)-3-[[(2R)-1-[[(2S,5S,8S,11R,12S,15S,18S)-5-benzyl-2,8-bis[(2S)-butan-2-yl]-21-hydroxy-15-[2-(4-hydroxyphenyl)ethyl]-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]-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulate
Manual XrefsDatabases
78438506ChemSpider