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(2R)-ethylmalonyl-CoA

PropertiesImage
MNX_IDMNXM91032 Image of MNXM91032
referencechebi:85316
formulaC26H37N7O19P3S
global charge-5
mol weight876.601
InChIKeyVUGZQVCBBBEZQE-XGVFZYDCSA-I
InChIInChI=1S/C26H42N7O19P3S/c1-4-13(24(38)39)25(40)56-8-7-28-15(34)5-6-29-22(37)19(36)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-18(51-53(41,42)43)17(35)23(50-14)33-12-32-16-20(27)30-11-31-21(16)33/h11-14,17-19,23,35-36H,4-10H2,1-3H3,(H,28,34)(H,29,37)(H,38,39)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-5/t13-,14-,17-,18-,19+,23-/m1/s1
SMILESCC[C@H](C(=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](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
MNX internals
InChI (mnx)InChI=1/C26H42N7O19P3S/c1-4-13(24(38)39)25(40)56-8-7-28-15(34)5-6-29-22(37)19(36)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-18(51-53(41,42)43)17(35)23(50-14)33-12-32-16-20(27)30-11-31-21(16)33/h11-14,17-19,23,35-36H,4-10H2,1-3H3,(H,28,34)(H,29,37)(H,38,39)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t13-,14-,17-,18-,19+,23-/m1/s1 Image of MNXM91032
SMILES (mnx)[CH3:1][CH2:4][C@H:13]([C:24](=[O:38])[OH:39])[C:25](=[O:40])[S:56][CH2:8][CH2:7][N:28]=[C:15]([CH2:5][CH2:6][N:29]=[C:22]([C@@H:19]([C:26]([CH3:2])([CH3:3])[CH2:10][O:49][P:55]([OH:46])(=[O:47])[O:52][P:54]([OH:44])(=[O:45])[O:48][CH2:9][C@@H:14]1[C@@H:18]([O:51][P:53]([OH:41])([OH:42])=[O:43])[C@@H:17]([OH:35])[C@H:23]([N:33]2[CH:12]=[N:32][C:16]3=[C:20]([NH2:27])[N:30]=[CH:11][N:31]=[C:21]32)[O:50]1)[OH:36])[OH:37])[OH:34]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)4
in models (compartimentalized) 1
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:85316
chebi:85316
VUGZQVCBBBEZQE-XGVFZYDCSA-I 		(2R)-ethylmalonyl-CoA
(R)-ethylmalonyl-CoA(5-)

kegg.compound:C20238
keggC:C20238
VUGZQVCBBBEZQE-XGVFZYDCSA-N 		(2R)-Ethylmalonyl-CoA
hmdb:HMDB0060310
VUGZQVCBBBEZQE-XGVFZYDCSA-N 		(2R)-Ethylmalonyl-CoA
(2R)-2-[({2-[(3-{[(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)carbonyl]butanoic acid
(2R)-2-[({2-[(3-{[(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)carbonyl]butanoic acid
(2R)-Ethylmalonyl-coenzyme A
(R)-Ethylmalonyl-coenzyme A

seed.compound:cpd21471
seedM:cpd21471
VUGZQVCBBBEZQE-XGVFZYDCSA-I 		(2R)-Ethylmalonyl-CoA
(2R)-ethylmalonyl-CoA
(R)-ethylmalonyl-CoA

metacyc.compound:CPD-17635
metacycM:CPD-17635
VUGZQVCBBBEZQE-XGVFZYDCSA-I 		(2R)-ethylmalonyl-CoA
(R)-ethylmalonyl-CoA

CHEBI:85803
chebi:85803
VUGZQVCBBBEZQE-XGVFZYDCSA-N 		(R)-ethylmalonyl-CoA
(2R)-ethylmalonyl-CoA
(2R)-ethylmalonyl-coenzyme A
(R)-ethylmalonyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2R)-2-carboxybutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}

hmdb:HMDB60310
keggC:M_C20238
seedM:M_cpd21471 		secondary/obsolete/fantasy identifier