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

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N-[(R)-pantothenoyl]-L-cysteine

	Properties	Image
MNX_ID	MNXM3059
reference	chebi:58480
formula	C₁₂H₂₁N₂O₆S
global charge	-1
mol weight	321.375
InChIKey	QSYCTARXWYLMOF-CBAPKCEASA-M
InChI	InChI=1S/C12H22N2O6S/c1-12(2,6-15)9(17)10(18)13-4-3-8(16)14-7(5-21)11(19)20/h7,9,15,17,21H,3-6H2,1-2H3,(H,13,18)(H,14,16)(H,19,20)/p-1/t7-,9-/m0/s1
SMILES	CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C(=O)[O-]

MNX internals

InChI (mnx)	InChI=1/C12H22N2O6S/c1-12(2,6-15)9(17)10(18)13-4-3-8(16)14-7(5-21)11(19)20/h7,9,15,17,21H,3-6H2,1-2H3,(H,13,18)(H,14,16)(H,19,20)/t7-,9-/m0/s1
SMILES (mnx)	[CH3:1][C:12]([CH3:2])([CH2:6][OH:15])[C@H:9]([C:10](=[N:13][CH2:4][CH2:3][C:8](=[N:14][C@@H:7]([CH2:5][SH:21])[C:11](=[O:19])[OH:20])[OH:16])[OH:18])[OH:17]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	3
in models (compartimentalized)	4

Similar chemical compounds in external resources
Identifier	Description
CHEBI:58480 chebi:58480 QSYCTARXWYLMOF-CBAPKCEASA-M	N-[(R)-pantothenoyl]-L-cysteine N-[(R)-pantothenoyl]-L-cysteinate N-{N-[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]-beta-alanyl}-L-cysteinate
hmdb:HMDB0006834 QSYCTARXWYLMOF-CBAPKCEASA-N	D-Pantothenoyl-L-cysteine (2R)-2-{3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanamido}-3-sulfanylpropanoic acid N-((R)-Pantothenoyl)-L-cysteine N-Pantothenoylcystein N-Pantothenoylcysteine
seed.compound:cpd24515 seedM:cpd24515 QSYCTARXWYLMOF-CBAPKCEASA-L	D-Pantothenoyl-L-cysteine D-pantothenoyl-L-cysteine N-((R)-Pantothenoyl)-L-cysteine N-Pantothenoylcysteine N-[(R)-pantothenoyl]-L-cysteine N-pantothenoylcysteine
kegg.compound:C04079 keggC:C04079 QSYCTARXWYLMOF-CBAPKCEASA-N	N-((R)-Pantothenoyl)-L-cysteine D-Pantothenoyl-L-cysteine N-Pantothenoylcysteine
bigg.metabolite:ptcys biggM:ptcys	N-Pantothenoylcysteine
seed.compound:cpd02524 seedM:cpd02524 QSYCTARXWYLMOF-CBAPKCEASA-L	N-Pantothenoylcysteine D-Pantothenoyl-L-cysteine N-((R)-Pantothenoyl)-L-cysteine N-pantothenoyl-cysteine ptcys
bigg.metabolite:HC01231 biggM:HC01231 QSYCTARXWYLMOF-CBAPKCEASA-M	N-[(R)-pantothenoyl]-L-cysteinate
vmhM:HC01231 vmhmetabolite:HC01231 QSYCTARXWYLMOF-CBAPKCEASA-M	N-[(R)-pantothenoyl]-L-cysteinate (2R)-2-{3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanamido}-3-sulfanylpropanoic acid
CHEBI:18416 chebi:18416 QSYCTARXWYLMOF-CBAPKCEASA-N	N-[(R)-pantothenoyl]-L-cysteine D-Pantothenoyl-L-cysteine N-((R)-Pantothenoyl)-L-cysteine N-{N-[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]-beta-alanyl}-L-cysteine
metacyc.compound:CPD-46 metacycM:CPD-46 QSYCTARXWYLMOF-CBAPKCEASA-M	N-[(R)-pantothenoyl]-L-cysteine D-pantothenoyl-L-cysteine N-pantothenoyl-cysteine N-pantothenoylcysteine
hmdb:HMDB06834 chebi:12439 chebi:21462 chebi:21463 chebi:7081 biggM:M_HC01231 biggM:M_ptcys keggC:M_C04079 seedM:M_cpd02524 seedM:M_cpd24515 vmhM:M_HC01231	secondary/obsolete/fantasy identifier