Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	29048
Common Name:	All-trans-4-hydroxyretinoic acid
Systematic Name:	(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	316.2038 (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:	C20H28O3
InChIKey:	KGUMXGDKXYTTEY-FRCNGJHJSA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Isoprenoids [PR01]
LIPID MAPS subclass:	Retinoids [PR0109]
SMILES:	C/C(=CC=CC(=CC(=O)O)C)/C=C/C1=C(C)C(CCC1(C)C)O
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6438629
LIPID MAPS ID:	LMPR01090025
CHEBI ID:	63795
HMDB ID:	HMDB0006254
KEGG ID:	C16677
Chemspider ID:	4943093
Plant Metabolite Hub(Pmhub):	MS000025321

Calculated physicochemical properties (?):

Heavy Atoms:	23
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	5
van der Waals Molecular volume:	352.73 Å3 molecule-1
Toplogical Polar Sufrace Area:	57.53 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	3
logP:	4.86
Molar Refractivity:	95.66
Fraction sp3 Carbons:	0.45
sp3 Carbons:	9

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

REACTOME 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