Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68324
Common Name:	Grevillol
Systematic Name:	5-tridecylbenzene-1,3-diol
Synonyms:	5-tridecylbenzene-1,3-diol; 5-Tridecylresorcinol; 5-tridecyl resorcinol; AC1L5BP0 [PubChem Synonyms]
Exact Mass:	292.2402 (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:	C19H32O2
InChIKey:	UXOGOSLLGMYCNL-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Phenolic lipids [PK15]
LIPID MAPS subclass:	Alkyl resorcinols and derivatives [PK1503]
SMILES:	CCCCCCCCCCCCCc1cc(cc(c1)O)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	174862
LIPID MAPS ID:	LMPK15030011
CHEBI ID:	5545
KEGG ID:	C10800
EPA CompTox DB:	DTXCID90123055
Marine Natural Products DB:	CMNPD404
Plant Metabolite Hub(Pmhub):	MS000021926

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.