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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:37:00 UTC

Update Date

2022-03-07 02:52:34 UTC

HMDB ID

HMDB0030471

Secondary Accession Numbers

HMDB30471

Metabolite Identification

Common Name

1,4-Ipomeadiol

Description

1,4-Ipomeadiol 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 1,4-Ipomeadiol.

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
1-(3-Furanyl)-2,4-pentanediol	HMDB
3-(1,4-Dihydroxypentyl)furan	HMDB

Chemical Formula

C₉H₁₄O₃

Average Molecular Weight

170.2057

Monoisotopic Molecular Weight

170.094294314

IUPAC Name

1-(furan-3-yl)pentane-1,4-diol

Traditional Name

1-(furan-3-yl)pentane-1,4-diol

CAS Registry Number

53011-73-7

SMILES

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

InChI Identifier

InChI=1S/C9H14O3/c1-7(10)2-3-9(11)8-4-5-12-6-8/h4-7,9-11H,2-3H2,1H3

InChI Key

AORCXYMSPVAQIZ-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
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Aromatic alcohol
Organooxygen compound
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: HMDB0030471)
Cytoplasm (HMDB: HMDB0030471)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030471)

Source

Endogenous

Endogenous (HMDB: HMDB0030471)

Plant

Plant (HMDB: HMDB0030471)

Exogenous

Food

Food (HMDB: HMDB0030471)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Exogenous (HMDB: HMDB0030471)

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	16.3 g/L	ALOGPS
logP	0.85	ALOGPS
logP	0.71	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	14.01	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	53.6 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	45.28 m³·mol⁻¹	ChemAxon
Polarizability	18.33 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]+	138.971	31661259
DarkChem	[M-H]-	134.214	31661259
DeepCCS	[M+H]+	137.803	30932474
DeepCCS	[M-H]-	134.232	30932474
DeepCCS	[M-2H]-	171.7	30932474
DeepCCS	[M+Na]+	147.238	30932474
AllCCS	[M+H]+	139.2	32859911
AllCCS	[M+H-H2O]+	134.9	32859911
AllCCS	[M+NH4]+	143.2	32859911
AllCCS	[M+Na]+	144.4	32859911
AllCCS	[M-H]-	138.3	32859911
AllCCS	[M+Na-2H]-	139.5	32859911
AllCCS	[M+HCOO]-	140.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	2.71 minutes	32390414
Predicted by Siyang on May 30, 2022	10.1838 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.11 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	29.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1325.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	308.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	122.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	178.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	88.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	319.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	489.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	110.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	774.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	301.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1101.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	274.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	307.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	380.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	300.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	48.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,4-Ipomeadiol	CC(O)CCC(O)C1=COC=C1	2668.5	Standard polar	33892256
1,4-Ipomeadiol	CC(O)CCC(O)C1=COC=C1	1333.5	Standard non polar	33892256
1,4-Ipomeadiol	CC(O)CCC(O)C1=COC=C1	1349.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,4-Ipomeadiol,1TMS,isomer #1	CC(CCC(O)C1=COC=C1)O[Si](C)(C)C	1528.1	Semi standard non polar	33892256
1,4-Ipomeadiol,1TMS,isomer #2	CC(O)CCC(O[Si](C)(C)C)C1=COC=C1	1509.6	Semi standard non polar	33892256
1,4-Ipomeadiol,2TMS,isomer #1	CC(CCC(O[Si](C)(C)C)C1=COC=C1)O[Si](C)(C)C	1537.4	Semi standard non polar	33892256
1,4-Ipomeadiol,1TBDMS,isomer #1	CC(CCC(O)C1=COC=C1)O[Si](C)(C)C(C)(C)C	1750.4	Semi standard non polar	33892256
1,4-Ipomeadiol,1TBDMS,isomer #2	CC(O)CCC(O[Si](C)(C)C(C)(C)C)C1=COC=C1	1720.1	Semi standard non polar	33892256
1,4-Ipomeadiol,2TBDMS,isomer #1	CC(CCC(O[Si](C)(C)C(C)(C)C)C1=COC=C1)O[Si](C)(C)C(C)(C)C	1952.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1,4-Ipomeadiol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9300000000-c201f56e2ccbdec49ca5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,4-Ipomeadiol GC-MS (2 TMS) - 70eV, Positive	splash10-014i-4920000000-72bf84d1106c84b1dff9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,4-Ipomeadiol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,4-Ipomeadiol 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 - 1,4-Ipomeadiol 10V, Positive-QTOF	splash10-0udr-0900000000-5557cd568f48c69afbc3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Ipomeadiol 20V, Positive-QTOF	splash10-0f79-5900000000-1cf6c0c3dc85465ec574	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Ipomeadiol 40V, Positive-QTOF	splash10-0a4s-9300000000-827c87c14f982d5c76a5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Ipomeadiol 10V, Negative-QTOF	splash10-014i-1900000000-53c2d6858e92e07fb248	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Ipomeadiol 20V, Negative-QTOF	splash10-014i-8900000000-465f88130d421a7581e2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Ipomeadiol 40V, Negative-QTOF	splash10-014r-9500000000-afc6ff1398cc0a471373	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Ipomeadiol 10V, Negative-QTOF	splash10-014i-9800000000-d109239f0f23016cb623	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Ipomeadiol 20V, Negative-QTOF	splash10-014i-9100000000-25938e39032439550b2e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Ipomeadiol 40V, Negative-QTOF	splash10-014i-9000000000-3449dcace44556a7e7fe	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Ipomeadiol 10V, Positive-QTOF	splash10-0fe0-4900000000-df6d6d7383b9a813ce06	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Ipomeadiol 20V, Positive-QTOF	splash10-0671-9200000000-8bdb9471b5b1bd39820c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Ipomeadiol 40V, Positive-QTOF	splash10-0le9-9000000000-dbd2b31dc79ac4911ac3	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	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

FDB002340

KNApSAcK ID

Not Available

Chemspider ID

19991118

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13186539

PDB ID

Not Available

ChEBI ID

166532

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 1,4-Ipomeadiol (HMDB0030471)

MOL for HMDB0030471 (1,4-Ipomeadiol)

3D MOL for HMDB0030471 (1,4-Ipomeadiol)

3D SDF for HMDB0030471 (1,4-Ipomeadiol)

3D-SDF for HMDB0030471 (1,4-Ipomeadiol)

PDB for HMDB0030471 (1,4-Ipomeadiol)

3D PDB for HMDB0030471 (1,4-Ipomeadiol)

SMILES for HMDB0030471 (1,4-Ipomeadiol)

INCHI for HMDB0030471 (1,4-Ipomeadiol)

Structure for HMDB0030471 (1,4-Ipomeadiol)

3D Structure for HMDB0030471 (1,4-Ipomeadiol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra