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CHEBI:211702 - Ansacarbamitocin A1

ChEBI IDCHEBI:211702
ChEBI NameAnsacarbamitocin A1
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SubmitterMetaboLights
DownloadsMolfile
FormulaC38H51ClN4O15
Net Charge0
Average Mass839.292
Monoisotopic Mass838.30394
SMILESCNC(=O)O[C@H]1CC(=O)N([C@H]2O[C@@H](COC(C)=O)[C@H](OC(N)=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=C/1C
InChIInChI=1S/C38H51ClN4O15/c1-18-9-8-10-28(52-6)38(51)16-26(57-37(50)42-38)20(3)12-19(2)25(56-36(49)41-5)15-29(46)43(23-13-22(11-18)14-24(45)30(23)39)34-31(47)33(53-7)32(58-35(40)48)27(55-34)17-54-21(4)44/h8-10,12-14,20,25-28,31-34,45,47,51H,11,15-17H2,1-7H3,(H2,40,48)(H,41,49)(H,42,50)/b10-8+,18-9+,19-12+/t20-,25-,26-,27-,28+,31-,32-,33-,34-,38-/m0/s1
InChIKeyKOPAOFAMVCIMRZ-CAHPWJRFSA-N
Species of MetaboliteComponentSourceComments
Amycolatopsisspecies (ncbitaxon:37632) - PubMed (17892263)
ChEBI Ontology
Outgoing Relation(s)
Ansacarbamitocin A1 (CHEBI:211702) is a O-acyl carbohydrate (CHEBI:52782)
Ansacarbamitocin A1 (CHEBI:211702) is a fatty acid derivative (CHEBI:61697)
IUPAC Name 
[(2S,3S,4S,5S,6S)-3-carbamoyloxy-6-[(3E,5E,7R,8S,12S,13S,14E,16S)-21-chloro-8,22-dihydroxy-7-methoxy-3,13,15-trimethyl-16-(methylcarbamoyloxy)-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,14,20,22-hexaen-19-yl]-5-hydroxy-4-methoxyoxan-2-yl]methyl acetate
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