EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:221604 - Pradimicin E

ChEBI IDCHEBI:221604
ChEBI NamePradimicin E
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC38H40N2O18
Net Charge0
Average Mass812.734
Monoisotopic Mass812.22761
SMILESCOc1cc(O)c2c(c1)C(=O)c1c(cc3c(c1O)-c1c(cc(C)c(C(=O)NCC(=O)O)c1O)[C@H](O[C@@H]1O[C@H](C)[C@H](N)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]1O)[C@H]3O)C2=O
InChIInChI=1S/C38H40N2O18/c1-10-4-16-23(30(49)20(10)36(53)40-8-19(43)44)22-14(7-15-24(31(22)50)27(46)13-5-12(54-3)6-17(41)21(13)26(15)45)28(47)34(16)57-38-33(52)35(25(39)11(2)56-38)58-37-32(51)29(48)18(42)9-55-37/h4-7,11,18,25,28-29,32-35,37-38,41-42,47-52H,8-9,39H2,1-3H3,(H,40,53)(H,43,44)/t11-,18-,25+,28+,29+,32-,33-,34+,35+,37+,38+/m1/s1
InChIKeyHELMFNXPQUQJFY-FPDYCEOPSA-N
Species of MetaboliteComponentSourceComments
Actinomadura (ncbitaxon:1988) - PubMed (2387770)
ChEBI Ontology
Outgoing Relation(s)
Pradimicin E (CHEBI:221604) is a quinone (CHEBI:36141)
Pradimicin E (CHEBI:221604) is a tetracenes (CHEBI:51270)
IUPAC Name 
2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-5-amino-3-hydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]acetic acid
Manual XrefsDatabases
401868ChemSpider