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(3R)-hydroxyhexadecanedioyl-CoA(5-)

Go to external page http://purl.obolibrary.org/obo/CHEBI_77079

An acyl-CoA oxoanion that is the pentaanion of (3R)-hydroxyhexadecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3.

Term info

Label

(3R)-hydroxyhexadecanedioyl-CoA(5-)

Synonyms
  • 3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3R)-15-carboxylato-3-hydroxypentadecananoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}
Subsets

3_STAR

IUPAC NAME
3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3R)-15-carboxylato-3-hydroxypentadecananoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate} [ IUPAC ]

charge

-5

formula

C37H59N7O20P3S

has obo namespace

chebi_ontology

has related synonym

(3R)-hydroxyhexadecanedioyl-coenzyme A(5-), (3R)-hydroxyhexadecanedioyl-CoA, R-3-hydroxyhexadecanedioyl-CoA(5-), (3R)-OH-C16:0-DCA-CoA(5-)

id

CHEBI:77079

inchi

InChI=1S/C37H64N7O20P3S/c1-37(2,32(51)35(52)40-16-15-26(46)39-17-18-68-28(49)19-24(45)13-11-9-7-5-3-4-6-8-10-12-14-27(47)48)21-61-67(58,59)64-66(56,57)60-20-25-31(63-65(53,54)55)30(50)36(62-25)44-23-43-29-33(38)41-22-42-34(29)44/h22-25,30-32,36,45,50-51H,3-21H2,1-2H3,(H,39,46)(H,40,52)(H,47,48)(H,56,57)(H,58,59)(H2,38,41,42)(H2,53,54,55)/p-5/t24-,25-,30-,31-,32+,36-/m1/s1

inchikey

QNUDSTASHBDCFR-BCGNJVCZSA-I

mass

1046.88800

monoisotopicmass

1046.27759

smiles

CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)CCCCCCCCCCCCC([O-])=O