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CHEBI:219473 - Mccrearamycin A

ChEBI IDCHEBI:219473
ChEBI NameMccrearamycin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC45H70N4O21S
Net Charge0
Average Mass1035.129
Monoisotopic Mass1034.42533
SMILESCOC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)N[C@H](C2=O)[C@@]1(O)SC[C@H](NC(C)=O)C(=O)N[C@H]1[C@@H](OC2[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C45H70N4O21S/c1-17-12-22-29(53)39(49-41(61)18(2)10-9-11-24(65-6)37(70-44(46)63)20(4)14-19(3)28(52)25(13-17)66-7)45(64,40(22)67-8)71-16-23(47-21(5)51)42(62)48-27-31(55)30(54)26(15-50)68-43(27)69-38-35(59)33(57)32(56)34(58)36(38)60/h9-11,14,17,19,23-28,30-39,43,50,52,54-60,64H,12-13,15-16H2,1-8H3,(H2,46,63)(H,47,51)(H,48,62)(H,49,61)/b11-9-,18-10+,20-14+/t17-,19+,23+,24+,25+,26-,27-,28-,30-,31-,32?,33-,34+,35-,36-,37+,38?,39-,43-,45-/m1/s1
InChIKeyZHMUQNWJVCNYJH-HANMJCAGSA-N
Species of MetaboliteComponentSourceComments
Streptomycesspecies AD-23-14 (ncbitaxon:1571120) - PubMed (28140487)
ChEBI Ontology
Outgoing Relation(s)
Mccrearamycin A (CHEBI:219473) is a N-acyl-hexosamine (CHEBI:21656)
IUPAC Name 
[(1R,4E,6Z,8S,9S,10E,12S,13R,14S,16R,20R)-20-[(2R)-2-acetamido-3-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoxan-3-yl]amino]-3-oxopropyl]sulanyl-13,20-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,21-dioxo-2-azabicyclo[16.2.1]henicosa-4,6,10,18-tetraen-9-yl] carbamate
Manual XrefsDatabases
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