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CHEBI:144408 - 4''-O-Carbamoyl ansamitocinoside P-3

ChEBI IDCHEBI:144408
ChEBI Name4''-O-Carbamoyl ansamitocinoside P-3
Stars
Submittermwilliams
DownloadsMolfile
FormulaC38H52ClN3O15
Net Charge0
Average Mass826.293
Monoisotopic Mass825.30870
SMILESCOc1cc2cc(c1Cl)N([C@@H]1O[C@H](CO)[C@@H](OC(N)=O)[C@H](O)[C@H]1O)C(=O)C[C@H](OC(=O)C(C)C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
InChIInChI=1S/C38H52ClN3O15/c1-17(2)34(47)55-26-14-27(44)42(33-30(46)29(45)31(56-35(40)48)24(16-43)53-33)21-12-20(13-22(51-6)28(21)39)11-18(3)9-8-10-25(52-7)38(50)15-23(54-36(49)41-38)19(4)32-37(26,5)57-32/h8-10,12-13,17,19,23-26,29-33,43,45-46,50H,11,14-16H2,1-7H3,(H2,40,48)(H,41,49)/b10-8+,18-9+/t19-,23+,24-,25-,26+,29-,30-,31-,32+,33-,37+,38+/m1/s1
InChIKeyPULZTTSKUYCAPJ-GGHJJXNBSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) liver (BTO:0000759) MetaboLights (MTBLS586) Strain: BALB/c [EFO:0000602]
ChEBI Ontology
Outgoing Relation(s)
4''-O-Carbamoyl ansamitocinoside P-3 (CHEBI:144408) is a O-acyl carbohydrate (CHEBI:52782)
4''-O-Carbamoyl ansamitocinoside P-3 (CHEBI:144408) is a fatty acid derivative (CHEBI:61697)
IUPAC Name 
[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-9-[(2R,3R,4R,5S,6R)-5-carbamoyloxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-11-chloro-21-hydroxy-12,20-dimethoxy-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] 2-methylpropanoate
Manual XrefsDatabases
C20140KEGG COMPOUND