Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67745
Common Name:	Hymenoxon
Systematic Name:	(1R,3R,4aS,5R,6aR,9aR,10aS)-1,3-dihydroxy-5,10a-dimethyl-9-methylene-3,4,4a,5,6,6a,9a,10-octahydro-1H-furo[3,4]cyclohepta[5,7-d]pyran-8-one
RefMet Name:	Hymenoxon
Synonyms:	Hymenoxone; HSDB 3495; HYMENOVIN [PubChem Synonyms]
Exact Mass:	282.1467 (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:	C15H22O5
InChIKey:	PYINVOHSOZSEPB-DKGLCQEFSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Oxanes [C0002012]
ClassyFire subclass:	Oxanes [C0002012]
ClassyFire direct parent:	Aliphatic heteropolycyclic compounds
SMILES:	C[C@@H]1C[C@@H]2[C@H](C[C@@]3(C)[C@H]1C[C@H](O)O[C@H]3O)C(=C)C(=O)O2
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	42295
CHEBI ID:	5826
HMDB ID:	HMDB0253305
KEGG ID:	C09482
Plant Metabolite Hub(Pmhub):	MS000020757

Calculated physicochemical properties (?):

Heavy Atoms:	20
Rings:	3
Aromatic Rings:	0
Rotatable Bonds:	0
van der Waals Molecular volume:	269.65 Å3 molecule-1
Toplogical Polar Sufrace Area:	80.13 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	5
logP:	2.05
Molar Refractivity:	71.76
Fraction sp3 Carbons:	0.80
sp3 Carbons:	12

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