MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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(R)-4'-phosphopantetheine

	Properties	Image
MNX_ID	MNXM373
reference	chebi:61723
formula	C₁₁H₂₁N₂O₇PS
global charge	-2
mol weight	356.337
InChIKey	JDMUPRLRUUMCTL-VIFPVBQESA-L
InChI	InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/p-2/t9-/m0/s1
SMILES	CC(C)(COP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCS

MNX internals

InChI (mnx)	InChI=1/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m0/s1
SMILES (mnx)	[CH3:1][C:11]([CH3:2])([CH2:7][O:20][P:21]([OH:17])([OH:18])=[O:19])[C@H:9]([C:10](=[N:13][CH2:4][CH2:3][C:8](=[N:12][CH2:5][CH2:6][SH:22])[OH:14])[OH:16])[OH:15]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	30
in models (compartimentalized)	24

Similar chemical compounds in external resources
Identifier	Description
reactome:R-ALL-196767 reactomeM:R-ALL-196767 reactome:R-ALL-6809358 reactomeM:R-ALL-6809358 reactome:R-ALL-8939005 reactomeM:R-ALL-8939005 reactome:R-ALL-9837343 reactomeM:R-ALL-9837343 CHEBI:61723 chebi:61723 JDMUPRLRUUMCTL-VIFPVBQESA-L	(R)-4'-phosphopantetheine D-pantetheine 4'-phosphate(2-) N(3)-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonatooxy)butanoyl]-N-(2-sulfanylethyl)-beta-alaninamide
sabiork.compound:3034 sabiorkM:3034 JDMUPRLRUUMCTL-UHFFFAOYSA-N	4'-Phosphopantetheine Pantetheine 4'-phosphate Phosphopantetheine
seed.compound:cpd27792 seedM:cpd27792	4'-phosphopantetheine group
metacyc.compound:PHOSPHOPANTOTHEINE-GROUP metacycM:PHOSPHOPANTOTHEINE-GROUP JDMUPRLRUUMCTL-VIFPVBQESA-L	4'-phosphopantetheine group 4'-phosphopantetheine pantetheine 4'-phosphate phosphopantotheine
metacyc.compound:PANTETHEINE-P metacycM:PANTETHEINE-P JDMUPRLRUUMCTL-VIFPVBQESA-L	4'-phosphopantetheine pantetheine 4'-phosphate phosphopantetheine phosphopantotheine
CHEBI:4222 chebi:4222 JDMUPRLRUUMCTL-VIFPVBQESA-N	D-pantetheine 4'-phosphate (2R)-2-Hydroxy-N-(3-((2-mercaptoethyl)amino)-3-oxopropyl)-3,3-dimethyl-4-(phosphonooxy)butanamide 4'-PHOSPHOPANTETHEINE 4'-Phosphopantetheine D-Pantetheine 4'-phosphate N(3)-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-(2-sulfanylethyl)-beta-alaninamide O(4)-phosphono-D-pantethein Pantetheine-4'-phosphate Phosphopantetheine Psh-4'-P
bigg.metabolite:pan4p biggM:pan4p JDMUPRLRUUMCTL-UHFFFAOYSA-L	Pantetheine 4'-phosphate
hmdb:HMDB0001416 JDMUPRLRUUMCTL-VIFPVBQESA-N	Pantetheine 4'-phosphate (2R)-2-Hydroxy-N-(3-((2-mercaptoethyl)amino)-3-oxopropyl)-3,3-dimethyl-4-(phosphonooxy)butanamide (2R)-2-Hydroxy-N-[3-[(2-mercaptoethyl)amino]-3-oxopropyl]-3,3-dimethyl-4-(phosphonooxy)butanamide 4'-Phosphopantetheine 4'-phosphopantetheine D-Pantetheine 4'-phosphate D-Pantetheine 4'-phosphoric acid O(4)-Phosphono-D-pantethein PSH-4'-p Pantetheine 4'-phosphoric acid Pantetheine phosphate Pantetheine-4'-phosphate Pantetheine-4'-phosphoric acid Phosphopantetheine [(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphonic acid
kegg.compound:C01134 keggC:C01134 JDMUPRLRUUMCTL-VIFPVBQESA-N	Pantetheine 4'-phosphate 4'-Phosphopantetheine D-Pantetheine 4'-phosphate Phosphopantetheine
vmhM:pan4p vmhmetabolite:pan4p JDMUPRLRUUMCTL-VIFPVBQESA-L	Pantetheine 4-phosphate [(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphonic acid
seed.compound:cpd00834 seedM:cpd00834 JDMUPRLRUUMCTL-VIFPVBQESA-L	Phosphopantetheine 4'-Phosphopantetheine 4'-phosphopantetheine D-Pantetheine 4'-phosphate Pantetheine 4'-phosphate Pantetheine4-phosphate pan4p pantetheine 4'-phosphate pantotheine-4'-phosphate phosphopantetheine phosphopantotheine
CHEBI:16858 chebi:16858 JDMUPRLRUUMCTL-UHFFFAOYSA-N	pantetheine 4'-phosphate 4'-Phosphopantetheine N(3)-[2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-(2-sulfanylethyl)-beta-alaninamide Pantetheine 4'-phosphate Phosphopantetheine Psh-4'-P pantotheine-4'-phosphate
CHEBI:47942 chebi:47942 JDMUPRLRUUMCTL-UHFFFAOYSA-L	pantetheine 4'-phosphate N(3)-[2-hydroxy-3,3-dimethyl-4-(phosphonatooxy)butanoyl]-N-(2-sulfanylethyl)-beta-alaninamide pantetheine 4'-phosphate(2-)
hmdb:HMDB01416 chebi:11916 chebi:14735 chebi:14736 chebi:14738 chebi:14825 chebi:25844 chebi:45012 chebi:7914 biggM:M_pan4p keggC:M_C01134 seedM:M_cpd00834 seedM:M_cpd27792 vmhM:M_pan4p	secondary/obsolete/fantasy identifier