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CHEBI:221144 - Pradimicin S

ChEBI IDCHEBI:221144
ChEBI NamePradimicin S
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SubmitterMetaboLights
DownloadsMolfile
FormulaC41H46N2O22S
Net Charge0
Average Mass950.878
Monoisotopic Mass950.22629
SMILESCN[C@@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OS(=O)(=O)O)[C@@H]2O)[C@@H](O)[C@H](O[C@@H]2c3cc(C)c(C(=O)N[C@@H](C)C(=O)O)c(O)c3-c3c(cc4c(c3O)C(=O)c3cc(OC)cc(O)c3C4=O)[C@@H]2O)O[C@H]1C
InChIInChI=1S/C41H46N2O22S/c1-11-6-18-24(31(50)21(11)38(54)43-12(2)39(55)56)23-16(9-17-25(32(23)51)28(47)15-7-14(60-5)8-19(45)22(15)27(17)46)29(48)35(18)63-40-33(52)36(26(42-4)13(3)61-40)64-41-34(53)37(65-66(57,58)59)30(49)20(10-44)62-41/h6-9,12-13,20,26,29-30,33-37,40-42,44-45,48-53H,10H2,1-5H3,(H,43,54)(H,55,56)(H,57,58,59)/t12-,13-,20+,26-,29-,30+,33+,34-,35+,36-,37-,40-,41-/m0/s1
InChIKeyRTZKJDOHYVQXGI-BUULAXQMSA-N
Species of MetaboliteComponentSourceComments
Actinomadura (ncbitaxon:1988) - PubMed (8267791)
ChEBI Ontology
Outgoing Relation(s)
Pradimicin S (CHEBI:221144) is a quinone (CHEBI:36141)
Pradimicin S (CHEBI:221144) is a tetracenes (CHEBI:51270)
IUPAC Name 
(2S)-2-[[(5R,6S)-5-[(2S,3R,4S,5S,6S)-4-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulooxyoxan-2-yl]oxy-3-hydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid
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