CHEBI:184922 - Surugatoxin

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Surugatoxin
ChEBI ID CHEBI:184922
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C25H26BrN5O13
Net Charge 0
Average Mass 684.409
Monoisotopic Mass 683.07105
InChI InChI=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
InChIKey BYUCWVNHAZPTMA-RVJSENRVSA-N
SMILES BrC1=CC=2NC(=O)[C@@]3([C@@H]([C@]4(O)N(C(=O)[C@@]3(O)C)C5=C(NC4)NC(=O)NC5=O)C(OC6[C@@H](O)[C@H](O)C(O)[C@@H](O)[C@H]6O)=O)C2C=C1
Metabolite of Species Details
Bos taurus (NCBI:txid9913) Found in spermatozoon (BTO:0001277). of strain Holstein [LBO:0000132] See: MetaboLights Study
ChEBI Ontology
Outgoing 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
Manual Xref Database
2299054 ChemSpider
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