Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52027
Common Name:	Lupinic acid
Systematic Name:	3-{6-[(2E)-4-hydroxy-3-methylbut-2-en-1-ylamino]-9H-purin-9-yl}-alanine
RefMet Name:	Lupinic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	306.1440 (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:	C13H18N6O3
InChIKey:	LJJHXRRUVASJDX-KRXBUXKQSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Imidazopyrimidines [C0001797]
ClassyFire subclass:	Purines and purine derivatives [C0000245]
ClassyFire direct parent:	6-alkylaminopurines [C0003454]
SMILES:	C/C(=CCNc1c2c(ncn1)n(CC(C(=O)O)N)cn2)/CO
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5460288
CHEBI ID:	30885
HMDB ID:	HMDB0302524

Calculated physicochemical properties (?):

Heavy Atoms:	22
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	7
van der Waals Molecular volume:	263.47 Å3 molecule-1
Toplogical Polar Sufrace Area:	139.18 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	7
logP:	0.44
Molar Refractivity:	81.76
Fraction sp3 Carbons:	0.38
sp3 Carbons:	5

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