Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	1946
Common Name:	Thapsic acid
Systematic Name:	Hexadecanedioic acid
RefMet Name:	Hexadecanedioic acid
Synonyms:	Thaspic acid [PubChem Synonyms]
Exact Mass:	286.2144 (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:	C16H30O4
InChIKey:	QQHJDPROMQRDLA-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:	Dicarboxylic acids [FA0117]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C(CCCCCCCC(=O)O)CCCCCCC(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	10459
LIPID MAPS ID:	LMFA01170022
CHEBI ID:	73722
HMDB ID:	HMDB0000672
KEGG ID:	C19615
Chemspider ID:	10027
METLIN ID:	5642
Natural Products Atlas ID:	NP008906
NP-MRD ID(NMR):	NP0001376
Plant Metabolite Hub(Pmhub):	MS000002092

Calculated physicochemical properties (?):

Heavy Atoms:	20
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	15
van der Waals Molecular volume:	315.24 Å3 molecule-1
Toplogical Polar Sufrace Area:	74.60 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	4
logP:	4.62
Molar Refractivity:	79.91
Fraction sp3 Carbons:	0.88
sp3 Carbons:	14

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