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CHEBI:226018 - Oscillapeptin B

ChEBI IDCHEBI:226018
ChEBI NameOscillapeptin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC57H79N7O18S
Net Charge0
Average Mass1182.357
Monoisotopic Mass1181.52023
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@H]([C@@H](C)CC)N2C(=O)[C@H](CC[C@H]2O)NC(=O)[C@H](CCc2ccc(O)c(C)c2)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/C57H79N7O18S/c1-10-31(3)47-57(75)82-34(6)48(62-51(69)41(23-16-35-12-19-38(65)20-13-35)58-53(71)45(80-9)30-81-83(76,77)78)54(72)59-40(24-17-36-18-26-44(66)33(5)28-36)50(68)60-42-25-27-46(67)64(55(42)73)49(32(4)11-2)56(74)63(7)43(52(70)61-47)29-37-14-21-39(79-8)22-15-37/h12-15,18-22,26,28,31-32,34,40-43,45-49,65-67H,10-11,16-17,23-25,27,29-30H2,1-9H3,(H,58,71)(H,59,72)(H,60,68)(H,61,70)(H,62,69)(H,76,77,78)/t31-,32-,34+,40-,41-,42-,43-,45+,46+,47-,48-,49-/m0/s1
InChIKeyNLQWQLCUSBPPRU-CLQLWTEMSA-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 B (CHEBI:226018) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
[(2R)-3-[[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2,8-bis[(2S)-butan-2-yl]-21-hydroxy-15-[2-(4-hydroxy-3-methylphenyl)ethyl]-5-[(4-methoxyphenyl)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]-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulate
Manual XrefsDatabases
9019225ChemSpider