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CHEBI:209810 - Sansanmycin J

ChEBI IDCHEBI:209810
ChEBI NameSansanmycin J
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SubmitterMetaboLights
DownloadsMolfile
FormulaC39H48N8O12S
Net Charge0
Average Mass852.924
Monoisotopic Mass852.31124
SMILESCSCC[C@H](NC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)N[C@H](C(=O)N/C=C1/C[C@@H](O)[C@H](n2ccc(=O)nc2=O)O1)[C@H](C)N(C)C(=O)[C@@H]1Cc2cc(O)ccc2CN1
InChIInChI=1S/C39H48N8O12S/c1-20(46(2)35(54)28-16-23-15-25(49)9-6-22(23)18-40-28)32(34(53)41-19-26-17-30(50)36(59-26)47-12-10-31(51)44-39(47)58)45-33(52)27(11-13-60-3)42-38(57)43-29(37(55)56)14-21-4-7-24(48)8-5-21/h4-10,12,15,19-20,27-30,32,36,40,48-50H,11,13-14,16-18H2,1-3H3,(H,41,53)(H,45,52)(H,55,56)(H2,42,43,57)(H,44,51,58)/b26-19-/t20-,27-,28-,29-,30+,32-,36+/m0/s1
InChIKeyWYJXDKVIFSVYLG-VVPUSWRQSA-N
Species of MetaboliteComponentSourceComments
Streptomycesspecies SS (ncbitaxon:260742) - PubMed (24964393)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Sansanmycin J (CHEBI:209810) is a dipeptide (CHEBI:46761)
IUPAC Name 
(2S)-2-[[(2S)-1-[[(2S,3S)-1-[[(Z)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-3-[[(3S)-6-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-methylamino]-1-oxobutan-2-yl]amino]-4-methylsulanyl-1-oxobutan-2-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid
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