Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52881
Common Name:	5-(heptadec-12-enyl)resorcinol
Systematic Name:	5-[(12Z)-heptadec-12-en-1-yl]benzene-1,3-diol
RefMet Name:	5-(Heptadec-12Z-enyl)resorcinol
Synonyms:	5-(Heptadec-12-enyl)resorcinol [PubChem Synonyms]
Exact Mass:	346.2872 (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:	C23H38O2
InChIKey:	KDUIMXINOLVPCT-WAYWQWQTSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Phenolic lipids [PK15]
LIPID MAPS subclass:	Alkyl resorcinols and derivatives [PK1503]
SMILES:	CCCC/C=CCCCCCCCCCCCc1cc(cc(c1)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281859
LIPID MAPS ID:	LMPK15030026
CHEBI ID:	2022
KEGG ID:	C10802
Plant Metabolite Hub(Pmhub):	MS000021928
PhytoHub ID:	PHUB002547

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.