Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	66269
Common Name:	Tazarotenic acid
Systematic Name:	6-[(4,4-dimethyl-3,4-dihydro-2H-1-benzothiopyran-6-yl)ethynyl]nicotinic acid
RefMet Name:	Tazarotenic acid
Synonyms:	6-((3,4-dihydro-4,4-dimethyl-2H-1-benzothiopyran-6-yl)ethynyl)-3-pyridinecarboxylic acid; 6-(2-(4,4-dimethylthiochroman-6-yl)ethynyl)nicotinic acid; AGN 190299; AGN-190299; Agn 190299 [PubChem Synonyms]
Exact Mass:	323.0980 (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:	C19H17NO2S
InChIKey:	IQIBKLWBVJPOQO-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Thiochromanes
ClassyFire subclass:	Thiochromanes
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	CC1(C)CCSc2ccc(C#Cc3ccc(cn3)C(=O)O)cc12
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	147525
CHEBI ID:	73129
HMDB ID:	HMDB0060619
Plant Metabolite Hub(Pmhub):	MS000028702

Calculated physicochemical properties (?):

Heavy Atoms:	23
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	1
van der Waals Molecular volume:	301.71 Å3 molecule-1
Toplogical Polar Sufrace Area:	50.19 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	3
logP:	4.24
Molar Refractivity:	92.48
Fraction sp3 Carbons:	0.26
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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.