Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	39062
Common Name:	D-Pantothenoyl-L-cysteine
Systematic Name:	(2R)-2-{3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanamido}-3-sulfanylpropanoic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	322.1199 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C12H22N2O6S
InChIKey:	QSYCTARXWYLMOF-CBAPKCEASA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Amino acids, peptides, and analogues [C0000013]
ClassyFire direct parent:	Hybrid peptides [C0002010]
SMILES:	CC(C)(CO)[C@H](C(=O)NCCC(=O)N[C@@H](CS)C(=O)O)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	440217
CHEBI ID:	18416
HMDB ID:	HMDB0006834
KEGG ID:	C04079
Chemspider ID:	389202
Plant Metabolite Hub(Pmhub):	MS000018196

Calculated physicochemical properties (?):

Heavy Atoms:	21
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	9
van der Waals Molecular volume:	301.49 Å3 molecule-1
Toplogical Polar Sufrace Area:	135.96 Å2 molecule-1
Hydrogen Bond Donors:	5
Hydrogen Bond Acceptors:	6
logP:	-0.20
Molar Refractivity:	80.41
Fraction sp3 Carbons:	0.75
sp3 Carbons:	9

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y