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3-hydroxybutanoyl-CoA

Go to external page http://purl.obolibrary.org/obo/CHEBI_37050

A hydroxybutanoyl-CoA having 3-hydroxybutanoyl as the S-acyl component.

Term info

Label

3-hydroxybutanoyl-CoA

Synonyms
  • 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxybutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
  • 3-Hydroxybutanoyl-CoA
database cross reference
Subsets

3_STAR

IUPAC NAME
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxybutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate} [ IUPAC ]

charge

0

formula

C25H42N7O18P3S

has alternative id

CHEBI:20068, CHEBI:1541

has obo namespace

chebi_ontology

has related synonym

S-(3-hydroxybutyryl)-CoA, 3-Hydroxybutyryl-coenzyme A, S-(3-hydroxybutanoyl)-coenzyme A, beta-Hydroxybutyryl-coenzyme A, beta-Hydroxybutyryl-coa, 3-Hydroxybutyryl-coa, Coenzyme A, S-(3-hydroxybutanoate), S-(3-hydroxybutanoyl)-CoA, S-(3-hydroxybutyryl)-coenzyme A

id

CHEBI:37050

inchi

InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13?,14-,18-,19-,20+,24-/m1/s1

inchikey

QHHKKMYHDBRONY-RMNRSTNRSA-N

mass

853.62464

monoisotopicmass

853.15199

smiles

CC(O)CC(=O)SCCNC(=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