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CHEBI:206785 - Sansanmycin K

ChEBI IDCHEBI:206785
ChEBI NameSansanmycin K
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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]1Cc2cccc(O)c2CN1
InChIInChI=1S/C39H48N8O12S/c1-20(46(2)35(54)27-16-22-5-4-6-29(49)25(22)19-40-27)32(34(53)41-18-24-17-30(50)36(59-24)47-13-11-31(51)44-39(47)58)45-33(52)26(12-14-60-3)42-38(57)43-28(37(55)56)15-21-7-9-23(48)10-8-21/h4-11,13,18,20,26-28,30,32,36,40,48-50H,12,14-17,19H2,1-3H3,(H,41,53)(H,45,52)(H,55,56)(H2,42,43,57)(H,44,51,58)/b24-18-/t20-,26-,27-,28-,30+,32-,36+/m0/s1
InChIKeyNNEOBKZPEWGATE-UPPNPURFSA-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 K (CHEBI:206785) 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)-8-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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