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CHEBI:222168 - 3874 H1

ChEBI IDCHEBI:222168
ChEBI Name3874 H1
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SubmitterMetaboLights
DownloadsMolfile
FormulaC58H86N2O18
Net Charge0
Average Mass1099.322
Monoisotopic Mass1098.58756
SMILESCC1/C=C\C=C/C=C\C=C/C=C\C=C/C=C\C(OC2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)CC2OC(O)(CC(O)CC(O)CC(O)CCCC(O)CC(O)CC(=O)OC1C(C)CCC(O)CC(=O)c1ccc(N)cc1)CC(O)C2C(=O)O
InChIInChI=1S/C58H86N2O18/c1-35-17-14-12-10-8-6-4-5-7-9-11-13-15-20-46(76-57-54(71)52(60)53(70)37(3)75-57)32-49-51(56(72)73)48(68)34-58(74,78-49)33-45(66)29-43(64)27-40(61)18-16-19-41(62)28-44(65)31-50(69)77-55(35)36(2)21-26-42(63)30-47(67)38-22-24-39(59)25-23-38/h4-15,17,20,22-25,35-37,40-46,48-49,51-55,57,61-66,68,70-71,74H,16,18-19,21,26-34,59-60H2,1-3H3,(H,72,73)/b5-4-,8-6-,9-7-,12-10-,13-11-,17-14-,20-15-/t35?,36?,37-,40?,41?,42?,43?,44?,45?,46?,48?,49?,51?,52+,53-,54+,55?,57?,58?/m1/s1
InChIKeyFNCPECYULVHYCJ-HZELZPILSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (9917005)
ChEBI Ontology
Outgoing Relation(s)
3874 H1 (CHEBI:222168) is a aminoglycoside (CHEBI:47779)
IUPAC Name 
(19E,21E,23Z,25Z,27E,29E,31E)-33-[(3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,7,11,13,37-heptahydroxy-18-methyl-15-oxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid
Manual XrefsDatabases
78445216ChemSpider