Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70165
Common Name:	Pinolidoxin
Systematic Name:	[(5E)-3,4-dihydroxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl] (2E,4E)-hexa-2,4-dienoate
RefMet Name:	Pinolidoxin
Synonyms:	AC1NQY5Q; MolPort-005-944-419; NP-009314; C08503 [PubChem Synonyms]
Exact Mass:	338.1729 (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:	C18H26O6
InChIKey:	TXPRZPDVUZCNLB-YECGNMMBSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Oxocins [C0001796]
ClassyFire subclass:	Oxocins [C0001796]
ClassyFire direct parent:	Aliphatic heteromonocyclic compounds
SMILES:	C/C=C/C=C/C(=O)OC1CC/C=C/C(C(C(CCC)OC1=O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281169
CHEBI ID:	8223
HMDB ID:	HMDB0301836
KEGG ID:	C08503
Natural Products Atlas ID:	NP012671
EPA CompTox DB:	DTXCID301070308
Plant Metabolite Hub(Pmhub):	MS000012552

Calculated physicochemical properties (?):

Heavy Atoms:	24
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	6
van der Waals Molecular volume:	347.14 Å3 molecule-1
Toplogical Polar Sufrace Area:	95.13 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	6
logP:	2.96
Molar Refractivity:	91.06
Fraction sp3 Carbons:	0.56
sp3 Carbons:	10

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