Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	27990
Common Name:	Cannabinol
Systematic Name:	6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-ol
RefMet Name:	Cannabinol
Synonyms:	[PubChem Synonyms]
Exact Mass:	310.1933 (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:	C21H26O2
InChIKey:	VBGLYOIFKLUMQG-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Aromatic polyketides [PK13]
LIPID MAPS subclass:	Other aromatic polyketides [PK1312]
SMILES:	CCCCCc1cc(c2c3cc(C)ccc3C(C)(C)Oc2c1)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	2543
LIPID MAPS ID:	LMPK13120002
CHEBI ID:	3360
HMDB ID:	HMDB0249590
KEGG ID:	C07580
EPA CompTox DB:	DTXCID3028922
Plant Metabolite Hub(Pmhub):	MS000001452

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.