Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	1995
Common Name:	(2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylic acid
Systematic Name:	(2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylic acid
Synonyms:	(2S,3S)-2-Hydroxytridecane-1,2,3-tricarboxylate; (2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylate; (2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylic acid [PubChem Synonyms]
Exact Mass:	332.1835 (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:	C16H28O7
InChIKey:	DQIHPEKINXOMBM-WBMJQRKESA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:	Dicarboxylic acids [FA0117]
SMILES:	CCCCCCCCCC[C@H](C(=O)O)[C@@](CC(=O)O)(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:	5458468
LIPID MAPS ID:	LMFA01170074
CHEBI ID:	15608
KEGG ID:	C04655
Plant Metabolite Hub(Pmhub):	MS000018443

Calculated physicochemical properties (?):

Heavy Atoms:	23
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	14
van der Waals Molecular volume:	338.97 Å3 molecule-1
Toplogical Polar Sufrace Area:	132.13 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	7
logP:	2.79
Molar Refractivity:	83.70
Fraction sp3 Carbons:	0.81
sp3 Carbons:	13

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