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CHEBI:184922 - Surugatoxin

ChEBI IDCHEBI:184922
ChEBI NameSurugatoxin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H26BrN5O13
Net Charge0
Average Mass684.409
Monoisotopic Mass683.07105
SMILESC[C@]1(O)C(=O)N2c3c(nc(=O)nc3=O)NC[C@]2(O)[C@@H](C(=O)OC2[C@@H](O)[C@H](O)C(O)[C@@H](O)[C@H]2O)[C@@]12C(=O)Nc1cc(Br)ccc12
InChIInChI=1S/C25H26BrN5O13/c1-23(42)21(40)31-9-17(29-22(41)30-18(9)37)27-5-24(31,43)16(25(23)7-3-2-6(26)4-8(7)28-20(25)39)19(38)44-15-13(35)11(33)10(32)12(34)14(15)36/h2-4,10-16,32-36,42-43H,5H2,1H3,(H,28,39)(H3,27,29,30,37,41)/t10?,11-,12-,13-,14+,15?,16-,23+,24+,25+/m1/s1
InChIKeyBYUCWVNHAZPTMA-RVJSENRVSA-N
Species of MetaboliteComponentSourceComments
Bos taurus (ncbitaxon:9913) spermatozoon (BTO:0001277) MetaboLights (MTBLS1071) Strain: Holstein [LBO:0000132]
ChEBI Ontology
Outgoing Relation(s)
Surugatoxin (CHEBI:184922) is a pteridines (CHEBI:26373)
IUPAC Name 
[(2S,3R,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] (3S,6'aR,7'S,9'R)-6-bromo-6'a,9'-dihydroxy-9'-methyl-1',2,3',10'-tetraoxospiro[1H-indole-3,8'-4,5,6,7-tetrahydropyrido[1,2-]pteridine]-7'-carboxylate
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2299054ChemSpider