CHEBI:27874 - 3-hydroxy-3-methylbutyl-CoA

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 3-hydroxy-3-methylbutyl-CoA
ChEBI ID CHEBI:27874
Definition An S-alkyl-CoA having 3-hydroxy-3-methylbutyl as the S-alkyl component.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:1544, CHEBI:20072
Supplier Information
Download Molfile XML SDF
Formula C26H48N7O17P3S
Net Charge 0
Average Mass 853.66770
Monoisotopic Mass 853.18838
InChI InChI=1S/C26H46N7O17P3S/c1-25(2,20(36)23(37)29-7-5-16(34)28-8-10-54-9-6-26(3,4)38)12-47-53(44,45)50-52(42,43)46-11-15-19(49-51(39,40)41)18(35)24(48-15)33-14-32-17-21(27)30-13-31-22(17)33/h13-15,18-20,24,35-36,38H,5-12H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,18-,19-,20+,24-/m1/s1
InChIKey WARAAVQLBVQAKL-DJVIHCHSSA-N
SMILES CC(C)(O)CCSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
ChEBI Ontology
Outgoing 3-hydroxy-3-methylbutyl-CoA (CHEBI:27874) has functional parent coenzyme A (CHEBI:15346)
3-hydroxy-3-methylbutyl-CoA (CHEBI:27874) is a S-alkyl-CoA (CHEBI:62204)
IUPAC Name
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxy-3-methylbutyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl]dihydrogen diphosphate}
Synonyms Sources
3-hydroxy-3-methylbutyl coenzyme A ChEBI
3-Hydroxyisopentyl coenzyme A KEGG COMPOUND
3-Hydroxyisopentyl-CoA KEGG COMPOUND
3-hydroxyisovaleryl-CoA ChEBI
3-hydroxyisovaleryl-coenzyme A ChEBI
Manual Xref Database
C05997 KEGG COMPOUND
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Last Modified
04 August 2014