EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:182021 - (1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(2S,3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione

ChEBI IDCHEBI:182021
ChEBI Name(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(2S,3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC37H65NO14
Net Charge0
Average Mass747.920
Monoisotopic Mass747.44051
SMILES[H][C@@]12COC3(C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)O[C@@]1([H])[C@H](C)[C@@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC2=O
InChIInChI=1S/C37H65NO14/c1-13-25-36(9,45)29(41)20(4)26(39)18(2)15-34(7,44)31(50-33-27(40)24(38(10)11)14-19(3)48-33)21(5)28-23(32(43)49-25)16-47-37(52-28)17-35(8,46-12)30(42)22(6)51-37/h18-25,27-31,33,40-42,44-45H,13-17H2,1-12H3/t18-,19-,20+,21+,22+,23-,24+,25-,27-,28+,29-,30+,31-,33+,34-,35-,36-,37?/m1/s1
InChIKeyPRUSTPADOGZAML-MQLBXLHUSA-N
ChEBI Ontology
Outgoing Relation(s)
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(2S,3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione (CHEBI:182021) is a aminoglycoside (CHEBI:47779)
IUPAC Name 
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione
Manual XrefsDatabases
C06634KEGG COMPOUND
30791258ChemSpider