EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:214474 - Ansacarbamitocin E

ChEBI IDCHEBI:214474
ChEBI NameAnsacarbamitocin E
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC35H48ClN3O14
Net Charge0
Average Mass770.229
Monoisotopic Mass769.28248
SMILESCNC(=O)O[C@H]1CC(=O)N([C@H]2O[C@@H](CO)[C@H](O)[C@@H](OC)[C@@H]2O)c2cc(cc(O)c2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@@H]2O[C@@]12C
InChIInChI=1S/C35H48ClN3O14/c1-16-8-7-9-23(48-5)35(47)14-21(51-33(46)38-35)17(2)30-34(3,53-30)24(52-32(45)37-4)13-25(42)39(19-11-18(10-16)12-20(41)26(19)36)31-28(44)29(49-6)27(43)22(15-40)50-31/h7-9,11-12,17,21-24,27-31,40-41,43-44,47H,10,13-15H2,1-6H3,(H,37,45)(H,38,46)/b9-7+,16-8+/t17-,21+,22+,23-,24+,27+,28+,29-,30+,31+,34+,35+/m1/s1
InChIKeyAMRKIGVGIHRFNY-NFQBIXSCSA-N
Species of MetaboliteComponentSourceComments
Amycolatopsis (ncbitaxon:1813) - PubMed (17892263)
ChEBI Ontology
Outgoing Relation(s)
Ansacarbamitocin E (CHEBI:214474) is a O-acyl carbohydrate (CHEBI:52782)
Ansacarbamitocin E (CHEBI:214474) is a fatty acid derivative (CHEBI:61697)
IUPAC Name 
[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-9-[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]-12,21-dihydroxy-20-methoxy-2,5,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-methylcarbamate
Manual XrefsDatabases
78439729ChemSpider