EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:199948 - Novonestmycin B

ChEBI IDCHEBI:199948
ChEBI NameNovonestmycin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC68H110O26
Net Charge0
Average Mass1343.602
Monoisotopic Mass1342.72853
SMILESCC[C@H](O[C@@H]1C[C@H](OC(=O)c2ccc(O)c(O[C@H]3CC[C@@H](O)[C@@H](C)O3)c2)[C@@H](OC)[C@H](C)O1)[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H]1OC(=O)C=C[C@H](C)[C@H](O)C[C@H](O)[C@@H](C)CCC[C@@H](C)[C@H](O)C(=O)[C@]2(O)O[C@H](C[C@@H](OC(C)=O)C[C@H](O)CCC[C@@H](O)[C@@H]3O[C@H]3[C@@H]1C)C[C@H](O)[C@H]2O
InChIInChI=1S/C68H110O26/c1-13-52(89-57-31-54(63(85-12)40(10)87-57)91-67(83)42-21-22-47(72)53(26-42)90-56-25-23-46(71)39(9)86-56)35(5)59(79)36(6)60(80)37(7)61-38(8)62-64(93-62)48(73)19-15-18-43(70)27-44(88-41(11)69)28-45-29-51(76)65(81)68(84,94-45)66(82)58(78)34(4)17-14-16-32(2)49(74)30-50(75)33(3)20-24-55(77)92-61/h20-22,24,26,32-40,43-46,48-52,54,56-65,70-76,78-81,84H,13-19,23,25,27-31H2,1-12H3/t32-,33-,34+,35-,36+,37-,38+,39+,40-,43+,44-,45+,46+,48+,49-,50+,51-,52-,54-,56-,57+,58-,59-,60-,61-,62-,63-,64-,65+,68+/m0/s1
InChIKeyQFZRTFAFKCBFDL-WQSADPFQSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (25204346)
ChEBI Ontology
Outgoing Relation(s)
Novonestmycin B (CHEBI:199948) is a macrolide (CHEBI:25106)
IUPAC Name 
[(2S,3S,4S,6S)-6-[(3S,4R,5R,6R,7S,8S)-8-[(1S,3S,5R,9R,10S,12S,13R,14S,19S,20R,22S,23S,27R,28S,30R,31R,32S)-3-acetyloxy-5,9,20,22,28,30,31,32-octahydroxy-13,19,23,27-tetramethyl-16,29-dioxo-11,15,34-trioxatricyclo[28.3.1.010,12]tetratriacont-17-en-14-yl]-5,7-dihydroxy-4,6-dimethylnonan-3-yl]oxy-3-methoxy-2-methyloxan-4-yl] 4-hydroxy-3-[(2S,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxybenzoate