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(3S)-3-hydroxy-3-methylglutaryl-CoA

Go to external page http://purl.obolibrary.org/obo/CHEBI_15467

A 3-hydroxy-3-methylglutaryl-CoA where the 3-hydroxy-3-methylglutaryl component has (S)-configuration.

Term info

Label

(3S)-3-hydroxy-3-methylglutaryl-CoA

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

3_STAR

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

charge

0

formula

C27H44N7O20P3S

has alternative id

CHEBI:392, CHEBI:11045, CHEBI:18747, CHEBI:61659

has obo namespace

chebi_ontology

has related synonym

Hydroxymethylglutaryl-CoA, (3S)-3-hydroxy-3-methylglutaryl-coenzyme A, (S)-3-hydroxy-3-methylglutaryl-coenzyme A, HMG-CoA, HMG-coenzyme A, 3-Hydroxy-3-methylglutaryl-CoA, (S)-3-hydroxy-3-methylglutaryl-CoA, Hydroxymethylglutaroyl coenzyme A, (S)-3-Hydroxy-3-methylglutaryl-CoA

id

CHEBI:15467

inchi

InChI=1S/C27H44N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25,39-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14-,19-,20-,21+,25-,27+/m1/s1

inchikey

CABVTRNMFUVUDM-VRHQGPGLSA-N

mass

911.66072

monoisotopicmass

911.15747

smiles

C[C@](O)(CC(O)=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