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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:30:19 UTC

Update Date

2023-02-21 17:28:29 UTC

HMDB ID

HMDB0040892

Secondary Accession Numbers

HMDB40892

Metabolite Identification

Common Name

3-(3-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol

Description

3-(3-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol 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. 3-(3-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol has been detected, but not quantified in, herbs and spices. This could make 3-(3-methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-(3-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol.

Structure

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


  Mrv0541 05061312132D          

 15 16  0  0  0  0            999 V2000
    1.9233   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  4  1  0  0  0  0
 13  1  1  0  0  0  0
 13  9  1  0  0  0  0
 14  7  1  0  0  0  0
 14 10  1  0  0  0  0
 15  7  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040892

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C2OCOC2=CC(\C=C/CO)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12O4/c1-13-9-5-8(3-2-4-12)6-10-11(9)15-7-14-10/h2-3,5-6,12H,4,7H2,1H3/b3-2-

> <INCHI_KEY>
QSGMKFMIYYKIKX-IHWYPQMZSA-N

> <FORMULA>
C11H12O4

> <MOLECULAR_WEIGHT>
208.2106

> <EXACT_MASS>
208.073558872

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
21.499674008333024

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-3-(7-methoxy-2H-1,3-benzodioxol-5-yl)prop-2-en-1-ol

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
1.2813739239999997

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.622542995825672

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5264996936258504

> <JCHEM_POLAR_SURFACE_AREA>
47.92

> <JCHEM_REFRACTIVITY>
55.42260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-3-(7-methoxy-2H-1,3-benzodioxol-5-yl)prop-2-en-1-ol

> <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       3.590  -1.007   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.591   5.923   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.258   6.693   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.924   5.923   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       4.924  -0.237   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       2.126   1.597   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2    3    4                                                       
CONECT    3    2    8                                                       
CONECT    4    2   12                                                       
CONECT    5    8    9                                                       
CONECT    6    8   10                                                       
CONECT    7   14   15                                                       
CONECT    8    3    5    6                                                  
CONECT    9    5   11   13                                                  
CONECT   10    6   11   14                                                  
CONECT   11    9   10   15                                                  
CONECT   12    4                                                            
CONECT   13    1    9                                                       
CONECT   14    7   10                                                       
CONECT   15    7   11                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

COMPND    HMDB0040892
HETATM    1  C1  UNL     1      -2.683  -2.852  -0.055  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.686  -1.556  -0.561  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.669  -0.642  -0.444  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.525  -0.980   0.220  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.572  -0.099   0.386  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.680  -0.545   1.194  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.912  -0.214   1.132  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.474   0.719   0.164  1.00  0.00           C  
HETATM    9  O2  UNL     1       4.500   0.002  -0.600  1.00  0.00           O  
HETATM   10  C8  UNL     1       0.378   1.129  -0.179  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.775   1.527  -0.872  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.798   0.615  -0.994  1.00  0.00           C  
HETATM   13  O3  UNL     1      -2.788   1.283  -1.716  1.00  0.00           O  
HETATM   14  C11 UNL     1      -2.538   2.675  -1.701  1.00  0.00           C  
HETATM   15  O4  UNL     1      -1.132   2.712  -1.500  1.00  0.00           O  
HETATM   16  H1  UNL     1      -3.363  -3.542  -0.631  1.00  0.00           H  
HETATM   17  H2  UNL     1      -2.971  -2.807   1.016  1.00  0.00           H  
HETATM   18  H3  UNL     1      -1.676  -3.345  -0.078  1.00  0.00           H  
HETATM   19  H4  UNL     1      -0.384  -1.957   0.664  1.00  0.00           H  
HETATM   20  H5  UNL     1       1.423  -1.296   2.008  1.00  0.00           H  
HETATM   21  H6  UNL     1       3.613  -0.687   1.889  1.00  0.00           H  
HETATM   22  H7  UNL     1       2.832   1.173  -0.569  1.00  0.00           H  
HETATM   23  H8  UNL     1       4.054   1.493   0.693  1.00  0.00           H  
HETATM   24  H9  UNL     1       4.353  -0.953  -0.468  1.00  0.00           H  
HETATM   25  H10 UNL     1       1.119   1.902  -0.045  1.00  0.00           H  
HETATM   26  H11 UNL     1      -2.833   3.171  -2.641  1.00  0.00           H  
HETATM   27  H12 UNL     1      -3.090   3.076  -0.811  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3
CONECT    3    4    4   12
CONECT    4    5   19
CONECT    5    6   10   10
CONECT    6    7    7   20
CONECT    7    8   21
CONECT    8    9   22   23
CONECT    9   24
CONECT   10   11   25
CONECT   11   12   12   15
CONECT   12   13
CONECT   13   14
CONECT   14   15   26   27
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3'-Methoxy-4',5'-methylenedioxycinnamyl alcohol	HMDB

Chemical Formula

C₁₁H₁₂O₄

Average Molecular Weight

208.2106

Monoisotopic Molecular Weight

208.073558872

IUPAC Name

(2Z)-3-(7-methoxy-2H-1,3-benzodioxol-5-yl)prop-2-en-1-ol

Traditional Name

(2Z)-3-(7-methoxy-2H-1,3-benzodioxol-5-yl)prop-2-en-1-ol

CAS Registry Number

69618-94-6

SMILES

COC1=C2OCOC2=CC(\C=C/CO)=C1

InChI Identifier

InChI=1S/C11H12O4/c1-13-9-5-8(3-2-4-12)6-10-11(9)15-7-14-10/h2-3,5-6,12H,4,7H2,1H3/b3-2-

InChI Key

QSGMKFMIYYKIKX-IHWYPQMZSA-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
Styrene
Anisole
Alkyl aryl ether
Benzenoid
Oxacycle
Ether
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: HMDB0040892)
Cytoplasm (HMDB: HMDB0040892)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040892)

Source

Exogenous

Food

Food (HMDB: HMDB0040892)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0040892)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040892)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	72 - 73 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	2589 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.76 g/L	ALOGPS
logP	1.72	ALOGPS
logP	1.28	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	15.62	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	47.92 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	55.42 m³·mol⁻¹	ChemAxon
Polarizability	21.5 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]+	149.049	31661259
DarkChem	[M-H]-	145.986	31661259
DeepCCS	[M+H]+	143.163	30932474
DeepCCS	[M-H]-	140.671	30932474
DeepCCS	[M-2H]-	176.152	30932474
DeepCCS	[M+Na]+	151.338	30932474
AllCCS	[M+H]+	145.0	32859911
AllCCS	[M+H-H2O]+	140.8	32859911
AllCCS	[M+NH4]+	148.9	32859911
AllCCS	[M+Na]+	150.0	32859911
AllCCS	[M-H]-	146.6	32859911
AllCCS	[M+Na-2H]-	146.8	32859911
AllCCS	[M+HCOO]-	147.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-(3-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol	COC1=C2OCOC2=CC(\C=C/CO)=C1	2927.8	Standard polar	33892256
3-(3-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol	COC1=C2OCOC2=CC(\C=C/CO)=C1	1756.9	Standard non polar	33892256
3-(3-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol	COC1=C2OCOC2=CC(\C=C/CO)=C1	1933.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-(3-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol,1TMS,isomer #1	COC1=CC(/C=C\CO[Si](C)(C)C)=CC2=C1OCO2	1956.2	Semi standard non polar	33892256
3-(3-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol,1TBDMS,isomer #1	COC1=CC(/C=C\CO[Si](C)(C)C(C)(C)C)=CC2=C1OCO2	2186.9	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-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-0900000000-d5131dc3193d5b2bc0a8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(3-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol GC-MS (1 TMS) - 70eV, Positive	splash10-00dr-8290000000-5d4ee1487aa95b797669	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(3-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(3-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol 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-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol 10V, Positive-QTOF	splash10-052f-0960000000-403009b3ffeedb67a911	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol 20V, Positive-QTOF	splash10-0006-1920000000-58bb9fc11b6d9eb8f848	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol 40V, Positive-QTOF	splash10-03dj-3900000000-eb89f301a39a182e0b92	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol 10V, Negative-QTOF	splash10-0a4i-0390000000-fca1ae7cf23c67fe4c4a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol 20V, Negative-QTOF	splash10-0a6r-0950000000-4184a9a7940754c2a7a7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol 40V, Negative-QTOF	splash10-08mu-3900000000-1ad3cf66d60b5f8ceef2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol 10V, Positive-QTOF	splash10-0a4l-0790000000-cb4eff1a06f3d249d3a9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol 20V, Positive-QTOF	splash10-0a4l-0970000000-8abeb0af47a3b4d44260	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol 40V, Positive-QTOF	splash10-066r-2900000000-905af8b41421e6fa43c6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol 10V, Negative-QTOF	splash10-066r-0980000000-7bdf0d5ef17e2705a541	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol 20V, Negative-QTOF	splash10-0a6r-0970000000-38aed171f8b3f54e2c37	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol 40V, Negative-QTOF	splash10-0a4i-4980000000-33dcd0159de5bae196da	2021-09-22	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]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	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

FDB020728

KNApSAcK ID

Not Available

Chemspider ID

30777518

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752973

PDB ID

Not Available

ChEBI ID

174038

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1887461

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-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol (HMDB0040892)

MOL for HMDB0040892 (3-(3-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol)

3D MOL for HMDB0040892 (3-(3-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol)

3D SDF for HMDB0040892 (3-(3-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol)

3D-SDF for HMDB0040892 (3-(3-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol)

PDB for HMDB0040892 (3-(3-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol)

3D PDB for HMDB0040892 (3-(3-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol)

SMILES for HMDB0040892 (3-(3-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol)

INCHI for HMDB0040892 (3-(3-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol)

Structure for HMDB0040892 (3-(3-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol)

3D Structure for HMDB0040892 (3-(3-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra