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CHEBI:233753 - 2-methylbutanedioic acid coa

Default Structure
ChEBI IDCHEBI:233753
ChEBI Name2-methylbutanedioic acid coa
Stars
SubmitterJoanne
DownloadsMolfile
FormulaC26H37N7O19P3S
Net Charge-5
Average Mass876.601
Monoisotopic Mass876.11052
SMILESCC(CC(=O)[O-])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
InChIInChI=1S/C26H42N7O19P3S/c1-13(8-16(35)36)25(40)56-7-6-28-15(34)4-5-29-23(39)20(38)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(37)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,37-38H,4-10H2,1-3H3,(H,28,34)(H,29,39)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-5/t13?,14-,18-,19-,20+,24+/m1/s1
InChIKeyOUFHQHVVFSERRI-OYTMTGKVSA-I
ChEBI Ontology
Outgoing Relation(s)
2-methylbutanedioic acid coa (CHEBI:233753) is a organic molecular entity (CHEBI:50860)
IUPAC Name 
4-[(2-{3-[(2R)-3-[({[({[(2R,3S,4R,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-3-methyl-4-oxobutanoic acid
Citations