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(R)-3-phenyllactoyl-CoA

PropertiesImage
MNX_IDMNXM3766 Image of MNXM3766
referencechebi:57254
formulaC30H40N7O18P3S
global charge-4
mol weight911.67
InChIKeyFKMUDVUPQINOSF-NHZRKUKBSA-J
InChIInChI=1S/C30H44N7O18P3S/c1-30(2,24(41)27(42)33-9-8-20(39)32-10-11-59-29(43)18(38)12-17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-23(54-56(44,45)46)22(40)28(53-19)37-16-36-21-25(31)34-15-35-26(21)37/h3-7,15-16,18-19,22-24,28,38,40-41H,8-14H2,1-2H3,(H,32,39)(H,33,42)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-4/t18-,19-,22-,23-,24+,28-/m1/s1
SMILESCC(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-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@H](O)CC1=CC=CC=C1
MNX internals
InChI (mnx)InChI=1/C30H44N7O18P3S/c1-30(2,24(41)27(42)33-9-8-20(39)32-10-11-59-29(43)18(38)12-17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-23(54-56(44,45)46)22(40)28(53-19)37-16-36-21-25(31)34-15-35-26(21)37/h3-7,15-16,18-19,22-24,28,38,40-41H,8-14H2,1-2H3,(H,32,39)(H,33,42)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t18-,19-,22-,23-,24+,28-/m1/s1 Image of MNXM3766
SMILES (mnx)[CH3:1][C:30]([CH3:2])([CH2:14][O:52][P:58]([OH:49])(=[O:50])[O:55][P:57]([OH:47])(=[O:48])[O:51][CH2:13][C@@H:19]1[C@@H:23]([O:54][P:56]([OH:44])([OH:45])=[O:46])[C@@H:22]([OH:40])[C@H:28]([N:37]2[CH:16]=[N:36][C:21]3=[C:25]([NH2:31])[N:34]=[CH:15][N:35]=[C:26]32)[O:53]1)[C@H:24]([C:27](=[N:33][CH2:9][CH2:8][C:20](=[N:32][CH2:10][CH2:11][S:59][C:29]([C@@H:18]([CH2:12][C:17]1=[CH:6][CH:4]=[CH:3][CH:5]=[CH:7]1)[OH:38])=[O:43])[OH:39])[OH:42])[OH:41]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)4
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:57254
chebi:57254
FKMUDVUPQINOSF-NHZRKUKBSA-J 		(R)-3-phenyllactoyl-CoA
(R)-3-phenyllactyl-CoA(4-)
(R)-phenyllactoyl-CoA tetraanion
(R)-phenyllactoyl-CoA(4-)
(R)-phenyllactoyl-coenzyme A(4-)
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2R)-2-hydroxy-3-phenylpropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}

metacyc.compound:CPD-5922
metacycM:CPD-5922
FKMUDVUPQINOSF-NHZRKUKBSA-J 		(R)-3-(phenyl)lactoyl-CoA

vmhM:rphacoa
vmhmetabolite:rphacoa
FKMUDVUPQINOSF-NHZRKUKBSA-N 		(R)-Phenyllactyl-CoA

kegg.compound:C16257
keggC:C16257
FKMUDVUPQINOSF-NHZRKUKBSA-N 		(R)-Phenyllactyl-CoA
(R)-3-(Phenyl)lactoyl-CoA

seed.compound:cpd14973
seedM:cpd14973
FKMUDVUPQINOSF-NHZRKUKBSA-J 		(R)-Phenyllactyl-CoA
(R)-3-(phenyl)lactoyl-CoA
(R)-phenyllactyl-CoA

CHEBI:11010
chebi:11010
FKMUDVUPQINOSF-NHZRKUKBSA-N 		(R)-phenyllactoyl-CoA
(R)-3-phenyllactyl-CoA
(R)-3-phenyllactyl-coenzyme A
(R)-phenyllactoyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2R)-2-hydroxy-3-phenylpropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}

vmhM:placcoa
vmhmetabolite:placcoa
FKMUDVUPQINOSF-NHZRKUKBSA-J 		Phenyllactyl-CoA

keggC:M_C16257
seedM:M_cpd14973
vmhM:M_placcoa
vmhM:M_rphacoa 		secondary/obsolete/fantasy identifier