CHEBI:230076 - Mepartricin B

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Mepartricin B
ChEBI ID CHEBI:230076
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C59H86N2O19
Net Charge 0
Average Mass 1127.332
Monoisotopic Mass 1126.58248
InChI InChI=1S/C59H86N2O19/c1-35-17-15-13-11-9-7-5-6-8-10-12-14-16-18-47(78-58-55(73)53(61)54(72)37(3)77-58)32-50-52(57(74)76-4)49(70)34-59(75,80-50)33-46(68)29-44(66)27-42(64)25-41(63)26-43(65)28-45(67)31-51(71)79-56(35)36(2)19-24-40(62)30-48(69)38-20-22-39(60)23-21-38/h5-18,20-23,35-37,40-42,44-47,49-50,52-56,58,62-64,66-68,70,72-73,75H,19,24-34,60-61H2,1-4H3/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+/t35?,36?,37-,40?,41?,42?,44?,45?,46?,47?,49?,50?,52?,53+,54-,55+,56?,58+,59?/m0/s1
InChIKey GIDIUOCSTCGLRW-OUXUIHJTSA-N
SMILES O1C2(O)CC(O)C(C1CC(O[C@H]3O[C@H]([C@H](O)[C@@H](N)[C@H]3O)C)C=CC=CC=CC=CC=CC=CC=CC(C(OC(=O)CC(O)CC(=O)CC(O)CC(O)CC(O)CC(O)C2)C(CCC(O)CC(=O)C4=CC=C(N)C=C4)C)C)C(OC)=O
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). See: MetaboLights Study
ChEBI Ontology
Outgoing Mepartricin B (CHEBI:230076) is a aminoglycoside (CHEBI:47779)
IUPAC Name
methyl (19E,21E,23E,25E,27E,29E,31E)-33-[(2S,3R,4R,5R,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,7,9,13,37-heptahydroxy-18-methyl-11,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylate
Manual Xref Database
34989316 ChemSpider
View more database links