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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:37:42 UTC

Update Date

2023-02-21 17:19:38 UTC

HMDB ID

HMDB0030571

Secondary Accession Numbers

HMDB30571

Metabolite Identification

Common Name

(+)-3-(3,4-Methylenedioxyphenyl)-1,2-propanediol

Description

(+)-3-(3,4-Methylenedioxyphenyl)-1,2-propanediol belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. Based on a literature review a significant number of articles have been published on (+)-3-(3,4-Methylenedioxyphenyl)-1,2-propanediol.

Structure

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


  Mrv0541 05061305212D          

 14 15  0  0  0  0            999 V2000
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  7  1  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  2  1  0  0  0  0
 10  4  1  0  0  0  0
 10  9  2  0  0  0  0
 11  5  1  0  0  0  0
 12  8  1  0  0  0  0
 13  6  1  0  0  0  0
 13  9  1  0  0  0  0
 14  6  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030571

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC(O)CC1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O4/c11-5-8(12)3-7-1-2-9-10(4-7)14-6-13-9/h1-2,4,8,11-12H,3,5-6H2

> <INCHI_KEY>
FYDVPEVHFUBOJG-UHFFFAOYSA-N

> <FORMULA>
C10H12O4

> <MOLECULAR_WEIGHT>
196.1999

> <EXACT_MASS>
196.073558872

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
19.958619554808656

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2H-1,3-benzodioxol-5-yl)propane-1,2-diol

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
0.4874557793333334

> <ALOGPS_LOGS>
-0.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.752290387306576

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.194248588482512

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9406452413786264

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
49.35830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.85e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2H-1,3-benzodioxol-5-yl)propane-1,2-diol

> <JCHEM_VEBER_RULE>
0

$$$$

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       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.788  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.455  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.122   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      12.789   0.000   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      10.122   1.540   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       3.322   2.016   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       3.322  -0.476   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1    9                                                       
CONECT    3    7    8                                                       
CONECT    4    7   10                                                       
CONECT    5    8   11                                                       
CONECT    6   13   14                                                       
CONECT    7    1    3    4                                                  
CONECT    8    3    5   12                                                  
CONECT    9    2   10   13                                                  
CONECT   10    4    9   14                                                  
CONECT   11    5                                                            
CONECT   12    8                                                            
CONECT   13    6    9                                                       
CONECT   14    6   10                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

COMPND    HMDB0030571
HETATM    1  O1  UNL     1      -4.266  -0.651   0.365  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.669   0.570   0.132  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.189   0.575   0.465  1.00  0.00           C  
HETATM    4  O2  UNL     1      -1.723   1.859   0.184  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.513  -0.418  -0.450  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.048  -0.453  -0.164  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.488  -1.319   0.768  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.845  -1.344   1.026  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.725  -0.505   0.366  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.202   0.367  -0.569  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.841   0.378  -0.815  1.00  0.00           C  
HETATM   12  O3  UNL     1       3.293   1.075  -1.067  1.00  0.00           O  
HETATM   13  C10 UNL     1       4.495   0.401  -0.738  1.00  0.00           C  
HETATM   14  O4  UNL     1       4.108  -0.315   0.420  1.00  0.00           O  
HETATM   15  H1  UNL     1      -3.931  -1.334  -0.248  1.00  0.00           H  
HETATM   16  H2  UNL     1      -4.187   1.317   0.771  1.00  0.00           H  
HETATM   17  H3  UNL     1      -3.847   0.870  -0.916  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.061   0.297   1.519  1.00  0.00           H  
HETATM   19  H5  UNL     1      -1.527   2.327   1.030  1.00  0.00           H  
HETATM   20  H6  UNL     1      -1.714  -0.096  -1.503  1.00  0.00           H  
HETATM   21  H7  UNL     1      -1.895  -1.431  -0.351  1.00  0.00           H  
HETATM   22  H8  UNL     1      -0.189  -1.971   1.283  1.00  0.00           H  
HETATM   23  H9  UNL     1       2.254  -2.027   1.758  1.00  0.00           H  
HETATM   24  H10 UNL     1       0.429   1.059  -1.545  1.00  0.00           H  
HETATM   25  H11 UNL     1       4.762  -0.345  -1.513  1.00  0.00           H  
HETATM   26  H12 UNL     1       5.317   1.115  -0.535  1.00  0.00           H  
CONECT    1    2   15
CONECT    2    3   16   17
CONECT    3    4    5   18
CONECT    4   19
CONECT    5    6   20   21
CONECT    6    7    7   11
CONECT    7    8   22
CONECT    8    9    9   23
CONECT    9   10   14
CONECT   10   11   11   12
CONECT   11   24
CONECT   12   13
CONECT   13   14   25   26
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₀H₁₂O₄

Average Molecular Weight

196.1999

Monoisotopic Molecular Weight

196.073558872

IUPAC Name

3-(2H-1,3-benzodioxol-5-yl)propane-1,2-diol

Traditional Name

3-(2H-1,3-benzodioxol-5-yl)propane-1,2-diol

CAS Registry Number

36150-22-8

SMILES

OCC(O)CC1=CC2=C(OCO2)C=C1

InChI Identifier

InChI=1S/C10H12O4/c11-5-8(12)3-7-1-2-9-10(4-7)14-6-13-9/h1-2,4,8,11-12H,3,5-6H2

InChI Key

FYDVPEVHFUBOJG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxoles

Sub Class

Not Available

Direct Parent

Benzodioxoles

Alternative Parents

Substituents

Benzodioxole
Benzenoid
Secondary alcohol
1,2-diol
Oxacycle
Acetal
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030571)
Cytoplasm (HMDB: HMDB0030571)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030571)

Source

Endogenous

Endogenous (HMDB: HMDB0030571)

Plant

Plant (HMDB: HMDB0030571)

Exogenous

Food

Food (HMDB: HMDB0030571)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	79 °C	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	28.5 g/L	ALOGPS
logP	0.58	ALOGPS
logP	0.49	ChemAxon
logS	-0.84	ALOGPS
pKa (Strongest Acidic)	14.19	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.92 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	49.36 m³·mol⁻¹	ChemAxon
Polarizability	19.96 Å³	ChemAxon
Number of Rings	2	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]+	144.812	31661259
DarkChem	[M-H]-	142.528	31661259
DeepCCS	[M+H]+	140.059	30932474
DeepCCS	[M-H]-	137.057	30932474
DeepCCS	[M-2H]-	173.669	30932474
DeepCCS	[M+Na]+	149.207	30932474
AllCCS	[M+H]+	143.4	32859911
AllCCS	[M+H-H2O]+	139.2	32859911
AllCCS	[M+NH4]+	147.3	32859911
AllCCS	[M+Na]+	148.5	32859911
AllCCS	[M-H]-	143.8	32859911
AllCCS	[M+Na-2H]-	144.2	32859911
AllCCS	[M+HCOO]-	144.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(+)-3-(3,4-Methylenedioxyphenyl)-1,2-propanediol	OCC(O)CC1=CC2=C(OCO2)C=C1	2602.0	Standard polar	33892256
(+)-3-(3,4-Methylenedioxyphenyl)-1,2-propanediol	OCC(O)CC1=CC2=C(OCO2)C=C1	1726.0	Standard non polar	33892256
(+)-3-(3,4-Methylenedioxyphenyl)-1,2-propanediol	OCC(O)CC1=CC2=C(OCO2)C=C1	1740.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(+)-3-(3,4-Methylenedioxyphenyl)-1,2-propanediol,1TMS,isomer #1	C[Si](C)(C)OCC(O)CC1=CC=C2OCOC2=C1	1762.3	Semi standard non polar	33892256
(+)-3-(3,4-Methylenedioxyphenyl)-1,2-propanediol,1TMS,isomer #2	C[Si](C)(C)OC(CO)CC1=CC=C2OCOC2=C1	1751.3	Semi standard non polar	33892256
(+)-3-(3,4-Methylenedioxyphenyl)-1,2-propanediol,2TMS,isomer #1	C[Si](C)(C)OCC(CC1=CC=C2OCOC2=C1)O[Si](C)(C)C	1827.4	Semi standard non polar	33892256
(+)-3-(3,4-Methylenedioxyphenyl)-1,2-propanediol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O)CC1=CC=C2OCOC2=C1	2016.1	Semi standard non polar	33892256
(+)-3-(3,4-Methylenedioxyphenyl)-1,2-propanediol,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CO)CC1=CC=C2OCOC2=C1	1998.1	Semi standard non polar	33892256
(+)-3-(3,4-Methylenedioxyphenyl)-1,2-propanediol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(CC1=CC=C2OCOC2=C1)O[Si](C)(C)C(C)(C)C	2313.6	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 - (+)-3-(3,4-Methylenedioxyphenyl)-1,2-propanediol GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-2900000000-ac74146973002f5bc5a9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-3-(3,4-Methylenedioxyphenyl)-1,2-propanediol GC-MS (2 TMS) - 70eV, Positive	splash10-000i-9572000000-de5c0da7405230b93107	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-3-(3,4-Methylenedioxyphenyl)-1,2-propanediol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-3-(3,4-Methylenedioxyphenyl)-1,2-propanediol 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 - (+)-3-(3,4-Methylenedioxyphenyl)-1,2-propanediol 10V, Positive-QTOF	splash10-002b-0900000000-484248f23f435046655d	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-3-(3,4-Methylenedioxyphenyl)-1,2-propanediol 20V, Positive-QTOF	splash10-01ta-1900000000-355a702a26b1aeb47344	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-3-(3,4-Methylenedioxyphenyl)-1,2-propanediol 40V, Positive-QTOF	splash10-01p2-4900000000-6da82df9331f253ebf4e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-3-(3,4-Methylenedioxyphenyl)-1,2-propanediol 10V, Negative-QTOF	splash10-0002-0900000000-9f49f5b9ba3accc0f969	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-3-(3,4-Methylenedioxyphenyl)-1,2-propanediol 20V, Negative-QTOF	splash10-002b-1900000000-a5ff3daeb847944e4c5c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-3-(3,4-Methylenedioxyphenyl)-1,2-propanediol 40V, Negative-QTOF	splash10-059i-8900000000-8f6b479b6b231be8e9c7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-3-(3,4-Methylenedioxyphenyl)-1,2-propanediol 10V, Negative-QTOF	splash10-000b-0900000000-ab04e584df4e64e196e3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-3-(3,4-Methylenedioxyphenyl)-1,2-propanediol 20V, Negative-QTOF	splash10-000b-1900000000-5910eb14bc1edf2ffc6b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-3-(3,4-Methylenedioxyphenyl)-1,2-propanediol 40V, Negative-QTOF	splash10-0a4j-1900000000-8675fa7a5d8ca4a6d402	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-3-(3,4-Methylenedioxyphenyl)-1,2-propanediol 10V, Positive-QTOF	splash10-000b-0900000000-9a5a1e84f6611859f07d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-3-(3,4-Methylenedioxyphenyl)-1,2-propanediol 20V, Positive-QTOF	splash10-002k-0900000000-4533ea1577ee99da05ca	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-3-(3,4-Methylenedioxyphenyl)-1,2-propanediol 40V, Positive-QTOF	splash10-000l-5900000000-a09e900323370ba1c936	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)	2021-09-30	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

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

FDB002459

KNApSAcK ID

Not Available

Chemspider ID

88283

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

97807

PDB ID

Not Available

ChEBI ID

1051828

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 (+)-3-(3,4-Methylenedioxyphenyl)-1,2-propanediol (HMDB0030571)

MOL for HMDB0030571 ((+)-3-(3,4-Methylenedioxyphenyl)-1,2-propanediol)

3D MOL for HMDB0030571 ((+)-3-(3,4-Methylenedioxyphenyl)-1,2-propanediol)

3D SDF for HMDB0030571 ((+)-3-(3,4-Methylenedioxyphenyl)-1,2-propanediol)

3D-SDF for HMDB0030571 ((+)-3-(3,4-Methylenedioxyphenyl)-1,2-propanediol)

PDB for HMDB0030571 ((+)-3-(3,4-Methylenedioxyphenyl)-1,2-propanediol)

3D PDB for HMDB0030571 ((+)-3-(3,4-Methylenedioxyphenyl)-1,2-propanediol)

SMILES for HMDB0030571 ((+)-3-(3,4-Methylenedioxyphenyl)-1,2-propanediol)

INCHI for HMDB0030571 ((+)-3-(3,4-Methylenedioxyphenyl)-1,2-propanediol)

Structure for HMDB0030571 ((+)-3-(3,4-Methylenedioxyphenyl)-1,2-propanediol)

3D Structure for HMDB0030571 ((+)-3-(3,4-Methylenedioxyphenyl)-1,2-propanediol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra