Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	47463
Common Name:	Steviol
Systematic Name:	(4R,4aS,6aR,9S,11aR,11bS)-9-Hydroxy-4,11b-dimethyl-8-methylidenetetradecahydro-6a,9-methanocyclohepta[a]naphthalene-4-carboxylic acid
RefMet Name:	Steviol
Synonyms:	[PubChem Synonyms]
Exact Mass:	318.2195 (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:	C20H30O3
InChIKey:	QFVOYBUQQBFCRH-VQSWZGCSSA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Isoprenoids [PR01]
LIPID MAPS subclass:	C20 isoprenoids (diterpenes) [PR0104]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C=C1C[C@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]3CC[C@@]1(C2)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	452967
LIPID MAPS ID:	LMPR01040120
CHEBI ID:	145024
HMDB ID:	HMDB0036706
Chemspider ID:	398979
NP-MRD ID(NMR):	NP0030224
EPA CompTox DB:	DTXCID401333084
Plant Metabolite Hub(Pmhub):	MS000027730
PhytoHub ID:	PHUB002044

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.