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CHEBI:221127 - Mureidomycin E

ChEBI IDCHEBI:221127
ChEBI NameMureidomycin E
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC39H48N8O12S
Net Charge0
Average Mass852.924
Monoisotopic Mass852.31124
SMILESCSCC[C@@H](NC(=O)N[C@H](Cc1cccc(O)c1)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)27-16-22-7-5-9-29(49)25(22)19-40-27)32(34(53)41-18-24-17-30(50)36(59-24)47-12-10-31(51)44-39(47)58)45-33(52)26(11-13-60-3)42-38(57)43-28(37(55)56)15-21-6-4-8-23(48)14-21/h4-10,12,14,18,20,26-28,30,32,36,40,48-50H,11,13,15-17,19H2,1-3H3,(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
InChIKeyRFAFKGRDICXXEY-MIFMJFJZSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (8407581)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Mureidomycin E (CHEBI:221127) is a peptide (CHEBI:16670)
IUPAC Name 
(2R)-2-[[(2R)-1-[[(2S,3S)-1-[[(Z)-[(4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-3-[[(3R)-8-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-methylamino]-1-oxobutan-2-yl]amino]-4-methylsulanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid
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