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CHEBI:201049 - 3874 H2

ChEBI IDCHEBI:201049
ChEBI Name3874 H2
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SubmitterMetaboLights
DownloadsMolfile
FormulaC59H88N2O18
Net Charge0
Average Mass1113.349
Monoisotopic Mass1112.60321
SMILESCNc1ccc(C(=O)CC(O)CCC(C)C2OC(=O)CC(O)CC(O)CCCC(O)CC(O)CC(O)CC3(O)CC(O)C(C(=O)O)C(CC(OC4O[C@H](C)[C@@H](O)[C@H](N)[C@@H]4O)/C=C\C=C/C=C\C=C/C=C\C=C/C=C\C2C)O3)cc1
InChIInChI=1S/C59H88N2O18/c1-36-18-15-13-11-9-7-5-6-8-10-12-14-16-21-47(77-58-55(72)53(60)54(71)38(3)76-58)33-50-52(57(73)74)49(69)35-59(75,79-50)34-46(67)30-44(65)28-41(62)19-17-20-42(63)29-45(66)32-51(70)78-56(36)37(2)22-27-43(64)31-48(68)39-23-25-40(61-4)26-24-39/h5-16,18,21,23-26,36-38,41-47,49-50,52-56,58,61-67,69,71-72,75H,17,19-20,22,27-35,60H2,1-4H3,(H,73,74)/b6-5-,9-7-,10-8-,13-11-,14-12-,18-15-,21-16-/t36?,37?,38-,41?,42?,43?,44?,45?,46?,47?,49?,50?,52?,53+,54-,55+,56?,58?,59?/m1/s1
InChIKeyPBOTZSALXHPXBI-YXQDVNSGSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (9917005)
ChEBI Ontology
Outgoing Relation(s)
3874 H2 (CHEBI:201049) 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-1,3,5,7,11,13,37-heptahydroxy-17-[5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-18-methyl-15-oxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid
Manual XrefsDatabases
78445079ChemSpider