Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	56447
Common Name:	(7R,8S)-7,8-diaminononanoic acid
Systematic Name:	(7R,8S)-7,8-diaminononanoic acid
RefMet Name:	7,8-Diaminononanoic acid
Synonyms:	(7R,8S)-7,8-diaminopelargonic acid; 7,8-DAP; 7,8-DAPA; 7,8-DIAMINO-NONANOIC ACID; 7,8-diaminopelargonic acid; DAP; DAPA [PubChem Synonyms]
Exact Mass:	188.1525 (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:	C9H20N2O2
InChIKey:	KCEGBPIYGIWCDH-JGVFFNPUSA-N
LIPID MAPS Category:	Fatty Acyls
LIPID MAPS mainclass:	Fatty acids
LIPID MAPS subclass:	Amino FA
SMILES:	C[C@@H]([C@@H](CCCCCC(=O)O)N)N
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	445025
CHEBI ID:	42085

Calculated physicochemical properties (?):

Heavy Atoms:	13
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	7
van der Waals Molecular volume:	201.20 Å3 molecule-1
Toplogical Polar Sufrace Area:	89.34 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	2
logP:	1.27
Molar Refractivity:	53.37
Fraction sp3 Carbons:	0.89
sp3 Carbons:	8

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