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CHEBI:222873 - Ansacarbamitocin B1

ChEBI IDCHEBI:222873
ChEBI NameAnsacarbamitocin B1
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC37H49ClN4O15
Net Charge0
Average Mass825.265
Monoisotopic Mass824.28829
SMILESCNC(=O)O[C@H]1CC(=O)N([C@H]2O[C@@H](COC(C)=O)[C@H](OC(N)=O)[C@@H](O)[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/C37H49ClN4O15/c1-17-8-7-9-27(52-6)37(51)15-25(56-36(50)41-37)19(3)11-18(2)24(55-35(49)40-5)14-28(45)42(22-12-21(10-17)13-23(44)29(22)38)33-31(47)30(46)32(57-34(39)48)26(54-33)16-53-20(4)43/h7-9,11-13,19,24-27,30-33,44,46-47,51H,10,14-16H2,1-6H3,(H2,39,48)(H,40,49)(H,41,50)/b9-7+,17-8+,18-11+/t19-,24-,25-,26-,27+,30-,31-,32-,33-,37-/m0/s1
InChIKeyAKVZCVBTOJDQHC-WLRXPMOJSA-N
Species of MetaboliteComponentSourceComments
Amycolatopsisspecies (ncbitaxon:37632) - PubMed (17892263)
ChEBI Ontology
Outgoing Relation(s)
Ansacarbamitocin B1 (CHEBI:222873) is a O-acyl carbohydrate (CHEBI:52782)
Ansacarbamitocin B1 (CHEBI:222873) is a fatty acid derivative (CHEBI:61697)
IUPAC Name 
[(2S,3R,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]-4,5-dihydroxyoxan-2-yl]methyl acetate
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