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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:13:02 UTC

Update Date

2022-03-07 02:55:58 UTC

HMDB ID

HMDB0038869

Secondary Accession Numbers

HMDB38869

Metabolite Identification

Common Name

Norpandamarilactonine A

Description

Norpandamarilactonine A belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom. Based on a literature review very few articles have been published on Norpandamarilactonine A.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -0.631   9.681   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.536   2.155   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.060   3.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.076   2.155   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.060   6.970   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.536   8.435   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.306   4.525   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.306   6.065   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.076   8.435   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -3.552   3.620   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0      -3.981   9.681   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -3.552   6.970   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    3    4                                                       
CONECT    3    2    7                                                       
CONECT    4    2   10                                                       
CONECT    5    6    8                                                       
CONECT    6    1    5    9                                                  
CONECT    7    3    8   10                                                  
CONECT    8    5    7   12                                                  
CONECT    9    6   11   12                                                  
CONECT   10    4    7                                                       
CONECT   11    9                                                            
CONECT   12    8    9                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-Methyl-5-(2-pyrrolidinyl)-2(5H)-furanone	HMDB
Nor-pandamarilactonine a	MeSH
Norpandamarilactonine a	MeSH

Chemical Formula

C₉H₁₃NO₂

Average Molecular Weight

167.205

Monoisotopic Molecular Weight

167.094628665

IUPAC Name

3-methyl-5-(pyrrolidin-2-yl)-2,5-dihydrofuran-2-one

Traditional Name

3-methyl-5-(pyrrolidin-2-yl)-5H-furan-2-one

CAS Registry Number

Not Available

SMILES

CC1=CC(OC1=O)C1CCCN1

InChI Identifier

InChI=1S/C9H13NO2/c1-6-5-8(12-9(6)11)7-3-2-4-10-7/h5,7-8,10H,2-4H2,1H3

InChI Key

LJJVKZSKPLBBSU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dihydrofurans

Sub Class

Furanones

Direct Parent

Butenolides

Alternative Parents

Substituents

2-furanone
Pyrrolidine
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Amino acid or derivatives
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Secondary aliphatic amine
Monocarboxylic acid or derivatives
Secondary amine
Oxacycle
Azacycle
Organic nitrogen compound
Organic oxide
Amine
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038869)
Cytoplasm (HMDB: HMDB0038869)

Source

Exogenous

Food

Food (HMDB: HMDB0038869)

Not Available

Nutrient (HMDB: HMDB0038869)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	19.2 g/L	ALOGPS
logP	0.24	ALOGPS
logP	1.09	ChemAxon
logS	-0.94	ALOGPS
pKa (Strongest Acidic)	14.71	ChemAxon
pKa (Strongest Basic)	10.34	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.33 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	45.21 m³·mol⁻¹	ChemAxon
Polarizability	17.83 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	136.978	31661259
DarkChem	[M-H]-	135.276	31661259
DeepCCS	[M+H]+	134.317	30932474
DeepCCS	[M-H]-	130.613	30932474
DeepCCS	[M-2H]-	168.046	30932474
DeepCCS	[M+Na]+	143.584	30932474
AllCCS	[M+H]+	136.8	32859911
AllCCS	[M+H-H2O]+	132.2	32859911
AllCCS	[M+NH4]+	141.0	32859911
AllCCS	[M+Na]+	142.3	32859911
AllCCS	[M-H]-	138.7	32859911
AllCCS	[M+Na-2H]-	139.5	32859911
AllCCS	[M+HCOO]-	140.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Norpandamarilactonine A	CC1=CC(OC1=O)C1CCCN1	2471.5	Standard polar	33892256
Norpandamarilactonine A	CC1=CC(OC1=O)C1CCCN1	1477.7	Standard non polar	33892256
Norpandamarilactonine A	CC1=CC(OC1=O)C1CCCN1	1580.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Norpandamarilactonine A,1TMS,isomer #1	CC1=CC(C2CCCN2[Si](C)(C)C)OC1=O	1658.1	Semi standard non polar	33892256
Norpandamarilactonine A,1TMS,isomer #1	CC1=CC(C2CCCN2[Si](C)(C)C)OC1=O	1603.3	Standard non polar	33892256
Norpandamarilactonine A,1TBDMS,isomer #1	CC1=CC(C2CCCN2[Si](C)(C)C(C)(C)C)OC1=O	1895.3	Semi standard non polar	33892256
Norpandamarilactonine A,1TBDMS,isomer #1	CC1=CC(C2CCCN2[Si](C)(C)C(C)(C)C)OC1=O	1843.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Norpandamarilactonine A GC-MS (Non-derivatized) - 70eV, Positive	splash10-01di-9100000000-8c8e4b67a3b0cbfd1840	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Norpandamarilactonine A GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norpandamarilactonine A 10V, Positive-QTOF	splash10-014i-1900000000-17879a3cdc6f0de9e0eb	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norpandamarilactonine A 20V, Positive-QTOF	splash10-0007-9200000000-929285391cc0e4fb7e1b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norpandamarilactonine A 40V, Positive-QTOF	splash10-0fxx-9000000000-f78ffdec33ffa0be66da	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norpandamarilactonine A 10V, Negative-QTOF	splash10-014i-3900000000-dd5b17770e854d11873f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norpandamarilactonine A 20V, Negative-QTOF	splash10-00xr-2900000000-0e939bb9e496b3205bbd	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norpandamarilactonine A 40V, Negative-QTOF	splash10-05fu-9500000000-a7bc1a5befe488a05990	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norpandamarilactonine A 10V, Positive-QTOF	splash10-014i-3900000000-f100b69e439ec328eea3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norpandamarilactonine A 20V, Positive-QTOF	splash10-00di-9200000000-eb542542f0473bbe51c0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norpandamarilactonine A 40V, Positive-QTOF	splash10-0fef-9100000000-aba22da6983b0fe53263	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norpandamarilactonine A 10V, Negative-QTOF	splash10-014i-1900000000-55064bf85fb34ff9688b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norpandamarilactonine A 20V, Negative-QTOF	splash10-014i-9600000000-fb9884e650133659a898	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norpandamarilactonine A 40V, Negative-QTOF	splash10-014i-9200000000-05e07d2e27ca415b02b1	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018311

KNApSAcK ID

C00046210

Chemspider ID

28570020

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85389398

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Norpandamarilactonine A (HMDB0038869)

MOL for HMDB0038869 (Norpandamarilactonine A)

3D MOL for HMDB0038869 (Norpandamarilactonine A)

3D SDF for HMDB0038869 (Norpandamarilactonine A)

3D-SDF for HMDB0038869 (Norpandamarilactonine A)

PDB for HMDB0038869 (Norpandamarilactonine A)

3D PDB for HMDB0038869 (Norpandamarilactonine A)

SMILES for HMDB0038869 (Norpandamarilactonine A)

INCHI for HMDB0038869 (Norpandamarilactonine A)

Structure for HMDB0038869 (Norpandamarilactonine A)

3D Structure for HMDB0038869 (Norpandamarilactonine A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra