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(R)-2-hydroxy-4-methylpentanoyl-CoA

PropertiesImage
MNX_IDMNXM31550 Image of MNXM31550
referencechebi:87119
formulaC27H42N7O18P3S
global charge-4
mol weight877.653
InChIKeyCFNPCSNXESBNGR-LYALRYAQSA-J
InChIInChI=1S/C27H46N7O18P3S/c1-14(2)9-15(35)26(40)56-8-7-29-17(36)5-6-30-24(39)21(38)27(3,4)11-49-55(46,47)52-54(44,45)48-10-16-20(51-53(41,42)43)19(37)25(50-16)34-13-33-18-22(28)31-12-32-23(18)34/h12-16,19-21,25,35,37-38H,5-11H2,1-4H3,(H,29,36)(H,30,39)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-4/t15-,16-,19-,20-,21+,25-/m1/s1
SMILESCC(C)C[C@@H](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/C27H46N7O18P3S/c1-14(2)9-15(35)26(40)56-8-7-29-17(36)5-6-30-24(39)21(38)27(3,4)11-49-55(46,47)52-54(44,45)48-10-16-20(51-53(41,42)43)19(37)25(50-16)34-13-33-18-22(28)31-12-32-23(18)34/h12-16,19-21,25,35,37-38H,5-11H2,1-4H3,(H,29,36)(H,30,39)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t15-,16-,19-,20-,21+,25-/m1/s1 Image of MNXM31550
SMILES (mnx)[CH3:1][CH:14]([CH3:2])[CH2:9][C@H:15]([C:26](=[O:40])[S:56][CH2:8][CH2:7][N:29]=[C:17]([CH2:5][CH2:6][N:30]=[C:24]([C@@H:21]([C:27]([CH3:3])([CH3:4])[CH2:11][O:49][P:55]([OH:46])(=[O:47])[O:52][P:54]([OH:44])(=[O:45])[O:48][CH2:10][C@@H:16]1[C@@H:20]([O:51][P:53]([OH:41])([OH:42])=[O:43])[C@@H:19]([OH:37])[C@H:25]([N:34]2[CH:13]=[N:33][C:18]3=[C:22]([NH2:28])[N:31]=[CH:12][N:32]=[C:23]32)[O:50]1)[OH:38])[OH:39])[OH:36])[OH:35]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)3
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:87119
chebi:87119
CFNPCSNXESBNGR-LYALRYAQSA-J 		(R)-2-hydroxy-4-methylpentanoyl-CoA
(2R)-2-hydroxy-4-methylpentanoyl-CoA(4-)
(2R)-2-hydroxy-4-methylpentanoyl-coenzyme A(4-)
(R)-2-hydroxy-4-methylpentanoyl-CoA(4-)
(R)-2-hydroxy-4-methylpentanoyl-coenzyme A(4-)

vmhM:r2hiccoa
vmhmetabolite:r2hiccoa
CFNPCSNXESBNGR-LYALRYAQSA-J 		(R)-2-Hydroxyisocaproyl-CoA

sabiork.compound:31698
sabiorkM:31698
kegg.compound:C21089
keggC:C21089
CFNPCSNXESBNGR-LYALRYAQSA-J
CFNPCSNXESBNGR-LYALRYAQSA-N 		(R)-2-Hydroxyisocaproyl-CoA
(R)-2-Hydroxy-4-methylpentanoyl-CoA

CHEBI:87433
chebi:87433
CFNPCSNXESBNGR-LYALRYAQSA-N 		(R)-2-hydroxy-4-methylpentanoyl-CoA
(2R)-2-hydroxy-4-methylpentanoyl-CoA
(2R)-2-hydroxy-4-methylpentanoyl-coenzyme A
(R)-2-hydroxy-4-methylpentanoyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2R)-2-hydroxy-2-methylpentanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}

metacyc.compound:CPD-11652
metacycM:CPD-11652
CFNPCSNXESBNGR-LYALRYAQSA-J 		(R)-2-hydroxy-4-methylpentanoyl-CoA
(R)-2-hydroxyisocaproyl-CoA

seed.compound:cpd23040
seedM:cpd23040
CFNPCSNXESBNGR-LYALRYAQSA-J 		(R)-2-hydroxyisocaproyl-CoA
(R)-2-hydroxy-4-methylpentanoyl-CoA

keggC:M_C21089
seedM:M_cpd23040
vmhM:M_r2hiccoa 		secondary/obsolete/fantasy identifier