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CHEBI:208632 - [(1R,2S,3S,4R,5S,6R,7R,8R,11R,13R,14S,17S,20S,21R)-5,7,14-trihydroxy-6,10,14,21-tetramethyl-19-oxo-18-oxapentacyclo[15.2.2.02,13.03,11.04,8]henicos-9-en-20-yl] (2S)-2-(3-acetamidopropanoylamino)-3-(3-methylimidazol-4-yl)propanoate

ChEBI IDCHEBI:208632
ChEBI Name[(1R,2S,3S,4R,5S,6R,7R,8R,11R,13R,14S,17S,20S,21R)-5,7,14-trihydroxy-6,10,14,21-tetramethyl-19-oxo-18-oxapentacyclo[15.2.2.02,13.03,11.04,8]henicos-9-en-20-yl] (2S)-2-(3-acetamidopropanoylamino)-3-(3-methylimidazol-4-yl)propanoate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC36H52N4O9
Net Charge0
Average Mass684.831
Monoisotopic Mass684.37343
SMILESCC(=O)NCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O[C@H]1[C@H](C)[C@@H]2CC[C@](C)(O)[C@@H]3C[C@H]4C(C)=C[C@H]5[C@@H](O)[C@H](C)[C@@H](O)[C@@H]5[C@H]4[C@@H]3[C@H]1C(=O)O2
InChIInChI=1S/C36H52N4O9/c1-16-11-22-28(32(44)18(3)31(22)43)27-21(16)13-23-29(27)30-33(17(2)25(48-35(30)46)7-9-36(23,5)47)49-34(45)24(12-20-14-37-15-40(20)6)39-26(42)8-10-38-19(4)41/h11,14-15,17-18,21-25,27-33,43-44,47H,7-10,12-13H2,1-6H3,(H,38,41)(H,39,42)/t17-,18+,21+,22-,23-,24+,25+,27+,28+,29-,30-,31+,32-,33+,36+/m1/s1
InChIKeySUFFAWZCSVRZFY-YBJKMHAKSA-N
Species of MetaboliteComponentSourceComments
Streptomycesspecies (ncbitaxon:1931) - PubMed (15376555)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
[(1R,2S,3S,4R,5S,6R,7R,8R,11R,13R,14S,17S,20S,21R)-5,7,14-trihydroxy-6,10,14,21-tetramethyl-19-oxo-18-oxapentacyclo[15.2.2.02,13.03,11.04,8]henicos-9-en-20-yl] (2S)-2-(3-acetamidopropanoylamino)-3-(3-methylimidazol-4-yl)propanoate (CHEBI:208632) is a peptide (CHEBI:16670)
IUPAC Name 
[(1R,2S,3S,4R,5S,6R,7R,8R,11R,13R,14S,17S,20S,21R)-5,7,14-trihydroxy-6,10,14,21-tetramethyl-19-oxo-18-oxapentacyclo[15.2.2.02,13.03,11.04,8]henicos-9-en-20-yl] (2S)-2-(3-acetamidopropanoylamino)-3-(3-methylimidazol-4-yl)propanoate
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