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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:37:01 UTC

Update Date

2023-02-21 17:19:37 UTC

HMDB ID

HMDB0030473

Secondary Accession Numbers

HMDB30473

Metabolite Identification

Common Name

1-Ipomeanol

Description

1-Ipomeanol belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. Based on a literature review very few articles have been published on 1-Ipomeanol.

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       2.916   4.747   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.249   4.747   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.085   3.977   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.159   4.603   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.190   3.459   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.913   2.445   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.582   3.977   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.752   3.977   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.419   4.747   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.582   2.437   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -2.419   6.287   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -5.420   2.125   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    3    7                                                       
CONECT    3    2    9                                                       
CONECT    4    5    8                                                       
CONECT    5    4   12                                                       
CONECT    6    8   12                                                       
CONECT    7    1    2   10                                                  
CONECT    8    4    6    9                                                  
CONECT    9    3    8   11                                                  
CONECT   10    7                                                            
CONECT   11    9                                                            
CONECT   12    5    6                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Pentanone, 5-(3-furanyl)-5-hydroxy- (9ci)	HMDB
5-(3-Furanyl)-5-hydroxy-2-pentanone	HMDB
5-(3-Furanyl)-5-hydroxy-2-pentanone, 9ci	HMDB
5-(3-Furyl)-5-hydroxy-2-pentanone	HMDB
1-(3-Furyl)-1-hydroxy-4-pentanone	HMDB
1-Ipomeanol	MeSH

Chemical Formula

C₉H₁₂O₃

Average Molecular Weight

168.1898

Monoisotopic Molecular Weight

168.07864425

IUPAC Name

5-(furan-3-yl)-5-hydroxypentan-2-one

Traditional Name

5-(furan-3-yl)-5-hydroxypentan-2-one

CAS Registry Number

34435-70-6

SMILES

CC(=O)CCC(O)C1=COC=C1

InChI Identifier

InChI=1S/C9H12O3/c1-7(10)2-3-9(11)8-4-5-12-6-8/h4-6,9,11H,2-3H2,1H3

InChI Key

IGGLYMZTLQKWGT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Heteroaromatic compounds

Sub Class

Not Available

Direct Parent

Heteroaromatic compounds

Alternative Parents

Substituents

Heteroaromatic compound
Furan
Secondary alcohol
Ketone
Oxacycle
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030473)
Cytoplasm (HMDB: HMDB0030473)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030473)

Source

Endogenous

Endogenous (HMDB: HMDB0030473)

Plant

Plant (HMDB: HMDB0030473)

Exogenous

Food

Food (HMDB: HMDB0030473)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Process

Not Available

Role

Not Available

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	13.1 g/L	ALOGPS
logP	0.55	ALOGPS
logP	0.74	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	14.01	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	50.44 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	44.15 m³·mol⁻¹	ChemAxon
Polarizability	17.52 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	137.797	31661259
DarkChem	[M-H]-	133.008	31661259
DeepCCS	[M+H]+	136.971	30932474
DeepCCS	[M-H]-	133.549	30932474
DeepCCS	[M-2H]-	170.829	30932474
DeepCCS	[M+Na]+	146.367	30932474
AllCCS	[M+H]+	137.4	32859911
AllCCS	[M+H-H2O]+	133.1	32859911
AllCCS	[M+NH4]+	141.4	32859911
AllCCS	[M+Na]+	142.6	32859911
AllCCS	[M-H]-	137.0	32859911
AllCCS	[M+Na-2H]-	138.1	32859911
AllCCS	[M+HCOO]-	139.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Ipomeanol	CC(=O)CCC(O)C1=COC=C1	2389.3	Standard polar	33892256
1-Ipomeanol	CC(=O)CCC(O)C1=COC=C1	1303.9	Standard non polar	33892256
1-Ipomeanol	CC(=O)CCC(O)C1=COC=C1	1332.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-Ipomeanol,1TMS,isomer #1	CC(=O)CCC(O[Si](C)(C)C)C1=COC=C1	1491.9	Semi standard non polar	33892256
1-Ipomeanol,1TMS,isomer #2	CC(=CCC(O)C1=COC=C1)O[Si](C)(C)C	1566.8	Semi standard non polar	33892256
1-Ipomeanol,1TMS,isomer #3	C=C(CCC(O)C1=COC=C1)O[Si](C)(C)C	1531.2	Semi standard non polar	33892256
1-Ipomeanol,2TMS,isomer #1	CC(=CCC(O[Si](C)(C)C)C1=COC=C1)O[Si](C)(C)C	1600.8	Semi standard non polar	33892256
1-Ipomeanol,2TMS,isomer #1	CC(=CCC(O[Si](C)(C)C)C1=COC=C1)O[Si](C)(C)C	1507.4	Standard non polar	33892256
1-Ipomeanol,2TMS,isomer #2	C=C(CCC(O[Si](C)(C)C)C1=COC=C1)O[Si](C)(C)C	1551.8	Semi standard non polar	33892256
1-Ipomeanol,2TMS,isomer #2	C=C(CCC(O[Si](C)(C)C)C1=COC=C1)O[Si](C)(C)C	1529.9	Standard non polar	33892256
1-Ipomeanol,1TBDMS,isomer #1	CC(=O)CCC(O[Si](C)(C)C(C)(C)C)C1=COC=C1	1713.4	Semi standard non polar	33892256
1-Ipomeanol,1TBDMS,isomer #2	CC(=CCC(O)C1=COC=C1)O[Si](C)(C)C(C)(C)C	1807.2	Semi standard non polar	33892256
1-Ipomeanol,1TBDMS,isomer #3	C=C(CCC(O)C1=COC=C1)O[Si](C)(C)C(C)(C)C	1749.5	Semi standard non polar	33892256
1-Ipomeanol,2TBDMS,isomer #1	CC(=CCC(O[Si](C)(C)C(C)(C)C)C1=COC=C1)O[Si](C)(C)C(C)(C)C	2021.5	Semi standard non polar	33892256
1-Ipomeanol,2TBDMS,isomer #1	CC(=CCC(O[Si](C)(C)C(C)(C)C)C1=COC=C1)O[Si](C)(C)C(C)(C)C	1906.0	Standard non polar	33892256
1-Ipomeanol,2TBDMS,isomer #2	C=C(CCC(O[Si](C)(C)C(C)(C)C)C1=COC=C1)O[Si](C)(C)C(C)(C)C	1982.0	Semi standard non polar	33892256
1-Ipomeanol,2TBDMS,isomer #2	C=C(CCC(O[Si](C)(C)C(C)(C)C)C1=COC=C1)O[Si](C)(C)C(C)(C)C	1915.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Ipomeanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9200000000-15a36522f5398b806687	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Ipomeanol GC-MS (1 TMS) - 70eV, Positive	splash10-014i-4900000000-d68cb029f0c1b8c8b30a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Ipomeanol 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 - 1-Ipomeanol 10V, Positive-QTOF	splash10-0uxr-0900000000-58f053fab4cf2184a0e7	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Ipomeanol 20V, Positive-QTOF	splash10-0fsj-6900000000-fc403e85d7f4dbbfd414	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Ipomeanol 40V, Positive-QTOF	splash10-0frw-9200000000-2c855038bf98ecc2f492	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Ipomeanol 10V, Negative-QTOF	splash10-014i-1900000000-f3fb9dd92fa2197e115e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Ipomeanol 20V, Negative-QTOF	splash10-014i-9600000000-21455fb93e5146fa1d9b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Ipomeanol 40V, Negative-QTOF	splash10-0670-9400000000-d4b7cf6ee623e57fcd86	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Ipomeanol 10V, Positive-QTOF	splash10-0fsi-7900000000-0e3805ac4ba375816154	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Ipomeanol 20V, Positive-QTOF	splash10-05o3-9300000000-89916cd98969c49eb16c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Ipomeanol 40V, Positive-QTOF	splash10-0ldl-9100000000-c45d31acb983f9ec972f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Ipomeanol 10V, Negative-QTOF	splash10-014i-9500000000-9dc116380e272c8ada9f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Ipomeanol 20V, Negative-QTOF	splash10-0aor-9000000000-d42bd6838f0204729700	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Ipomeanol 40V, Negative-QTOF	splash10-014l-9000000000-384a1a8af723e2f727af	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX 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

FDB002342

KNApSAcK ID

Not Available

Chemspider ID

142120

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

4-Ipomeanol

METLIN ID

Not Available

PubChem Compound

161819

PDB ID

Not Available

ChEBI ID

173765

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 1-Ipomeanol (HMDB0030473)

MOL for HMDB0030473 (1-Ipomeanol)

3D MOL for HMDB0030473 (1-Ipomeanol)

3D SDF for HMDB0030473 (1-Ipomeanol)

3D-SDF for HMDB0030473 (1-Ipomeanol)

PDB for HMDB0030473 (1-Ipomeanol)

3D PDB for HMDB0030473 (1-Ipomeanol)

SMILES for HMDB0030473 (1-Ipomeanol)

INCHI for HMDB0030473 (1-Ipomeanol)

Structure for HMDB0030473 (1-Ipomeanol)

3D Structure for HMDB0030473 (1-Ipomeanol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra