Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67875
Common Name:	Plumieride
Systematic Name:	methyl (1S,4aS,7R,7aS)-4'-[(1S)-1-hydroxyethyl]-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-spiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate
RefMet Name:	Plumieride
Synonyms:	agoniadin; AC1L2HUJ; SureCN419720; AC1Q6BJ5 [PubChem Synonyms]
Exact Mass:	470.1424 (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:	C21H26O12
InChIKey:	AOPMSFXOYJXDNJ-IRFSQMTFSA-N
LIPID MAPS Category:	Prenol Lipids
LIPID MAPS mainclass:	Isoprenoids
LIPID MAPS subclass:	Other Isoprenoids
SMILES:	C[C@@H](C1=C[C@@]2(C=C[C@@H]3C(=CO[C@H]([C@H]23)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)C(=O)OC)OC1=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	72319
CHEBI ID:	8275
HMDB ID:	HMDB0256647
KEGG ID:	C09797
EPA CompTox DB:	DTXCID90220593
Plant Metabolite Hub(Pmhub):	MS000011474

Calculated physicochemical properties (?):

Heavy Atoms:	33
Rings:	4
Aromatic Rings:	0
Rotatable Bonds:	6
van der Waals Molecular volume:	414.70 Å3 molecule-1
Toplogical Polar Sufrace Area:	187.65 Å2 molecule-1
Hydrogen Bond Donors:	5
Hydrogen Bond Acceptors:	12
logP:	0.20
Molar Refractivity:	109.12
Fraction sp3 Carbons:	0.62
sp3 Carbons:	13

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