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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:26:42 UTC

Update Date

2022-03-07 02:54:52 UTC

HMDB ID

HMDB0036314

Secondary Accession Numbers

HMDB36314

Metabolite Identification

Common Name

Dehydrochorismic acid

Description

Dehydrochorismic acid, also known as dehydrochorismate, belongs to the class of organic compounds known as phenoxyacetic acid derivatives. Phenoxyacetic acid derivatives are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative. Based on a literature review very few articles have been published on Dehydrochorismic acid.

Structure

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

  Mrv0541 05061309032D          

 16 16  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  1  2  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 15 10  1  0  0  0  0
 16  5  1  0  0  0  0
 16  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036314

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C(=C)OC1=C(O)C=CC(=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H8O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,11H,1H2,(H,12,13)(H,14,15)

> <INCHI_KEY>
LKNPFOZIOWXDQS-UHFFFAOYSA-N

> <FORMULA>
C10H8O6

> <MOLECULAR_WEIGHT>
224.1669

> <EXACT_MASS>
224.032087988

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
19.78180135084157

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(1-carboxyeth-1-en-1-yl)oxy]-4-hydroxybenzoic acid

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
1.1721597023333334

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.16229369958194

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7694217239483665

> <JCHEM_PKA_STRONGEST_BASIC>
-5.236025211115993

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
52.75580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1-carboxyeth-1-en-1-yl)oxy]-4-hydroxybenzoic acid

> <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       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    3    6                                                       
CONECT    3    2    7                                                       
CONECT    4    6    8                                                       
CONECT    5    1    9   16                                                  
CONECT    6    2    4   10                                                  
CONECT    7    3    8   11                                                  
CONECT    8    4    7   16                                                  
CONECT    9    5   12   13                                                  
CONECT   10    6   14   15                                                  
CONECT   11    7                                                            
CONECT   12    9                                                            
CONECT   13    9                                                            
CONECT   14   10                                                            
CONECT   15   10                                                            
CONECT   16    5    8                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Dehydrochorismate	Generator
3-(1-Carboxyvinyl)benzoic acid	HMDB
3-[(1-Carboxyeth-1-en-1-yl)oxy]-4-hydroxybenzoate	Generator

Chemical Formula

C₁₀H₈O₆

Average Molecular Weight

224.1669

Monoisotopic Molecular Weight

224.032087988

IUPAC Name

3-[(1-carboxyeth-1-en-1-yl)oxy]-4-hydroxybenzoic acid

Traditional Name

3-[(1-carboxyeth-1-en-1-yl)oxy]-4-hydroxybenzoic acid

CAS Registry Number

81757-66-6

SMILES

OC(=O)C(=C)OC1=C(O)C=CC(=C1)C(O)=O

InChI Identifier

InChI=1S/C10H8O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,11H,1H2,(H,12,13)(H,14,15)

InChI Key

LKNPFOZIOWXDQS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenoxyacetic acid derivatives. Phenoxyacetic acid derivatives are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenoxyacetic acid derivatives

Direct Parent

Phenoxyacetic acid derivatives

Alternative Parents

Substituents

Phenoxyacetate
Hydroxybenzoic acid
Benzoic acid or derivatives
Benzoic acid
Phenoxy compound
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Phenol
Dicarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Organic oxygen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0036314)
Cytoplasm (HMDB: HMDB0036314)

Source

Exogenous

Exogenous (HMDB: HMDB0036314)

Food

Food (HMDB: HMDB0036314)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0036314)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	178 - 181 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	4155 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	2.37 g/L	ALOGPS
logP	1.65	ALOGPS
logP	1.17	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	2.77	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	52.76 m³·mol⁻¹	ChemAxon
Polarizability	19.78 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]+	152.175	31661259
DarkChem	[M-H]-	151.607	31661259
DeepCCS	[M+H]+	149.18	30932474
DeepCCS	[M-H]-	146.784	30932474
DeepCCS	[M-2H]-	179.975	30932474
DeepCCS	[M+Na]+	155.226	30932474
AllCCS	[M+H]+	148.1	32859911
AllCCS	[M+H-H2O]+	144.2	32859911
AllCCS	[M+NH4]+	151.7	32859911
AllCCS	[M+Na]+	152.7	32859911
AllCCS	[M-H]-	144.5	32859911
AllCCS	[M+Na-2H]-	144.7	32859911
AllCCS	[M+HCOO]-	145.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dehydrochorismic acid	OC(=O)C(=C)OC1=C(O)C=CC(=C1)C(O)=O	3446.8	Standard polar	33892256
Dehydrochorismic acid	OC(=O)C(=C)OC1=C(O)C=CC(=C1)C(O)=O	1934.6	Standard non polar	33892256
Dehydrochorismic acid	OC(=O)C(=C)OC1=C(O)C=CC(=C1)C(O)=O	2034.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dehydrochorismic acid,1TMS,isomer #1	C=C(OC1=CC(C(=O)O)=CC=C1O)C(=O)O[Si](C)(C)C	2028.9	Semi standard non polar	33892256
Dehydrochorismic acid,1TMS,isomer #2	C=C(OC1=CC(C(=O)O)=CC=C1O[Si](C)(C)C)C(=O)O	2065.7	Semi standard non polar	33892256
Dehydrochorismic acid,1TMS,isomer #3	C=C(OC1=CC(C(=O)O[Si](C)(C)C)=CC=C1O)C(=O)O	2011.0	Semi standard non polar	33892256
Dehydrochorismic acid,2TMS,isomer #1	C=C(OC1=CC(C(=O)O[Si](C)(C)C)=CC=C1O)C(=O)O[Si](C)(C)C	2056.7	Semi standard non polar	33892256
Dehydrochorismic acid,2TMS,isomer #2	C=C(OC1=CC(C(=O)O)=CC=C1O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2078.7	Semi standard non polar	33892256
Dehydrochorismic acid,2TMS,isomer #3	C=C(OC1=CC(C(=O)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C)C(=O)O	2084.9	Semi standard non polar	33892256
Dehydrochorismic acid,3TMS,isomer #1	C=C(OC1=CC(C(=O)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2140.7	Semi standard non polar	33892256
Dehydrochorismic acid,1TBDMS,isomer #1	C=C(OC1=CC(C(=O)O)=CC=C1O)C(=O)O[Si](C)(C)C(C)(C)C	2281.3	Semi standard non polar	33892256
Dehydrochorismic acid,1TBDMS,isomer #2	C=C(OC1=CC(C(=O)O)=CC=C1O[Si](C)(C)C(C)(C)C)C(=O)O	2292.3	Semi standard non polar	33892256
Dehydrochorismic acid,1TBDMS,isomer #3	C=C(OC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O)C(=O)O	2270.5	Semi standard non polar	33892256
Dehydrochorismic acid,2TBDMS,isomer #1	C=C(OC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O)C(=O)O[Si](C)(C)C(C)(C)C	2537.5	Semi standard non polar	33892256
Dehydrochorismic acid,2TBDMS,isomer #2	C=C(OC1=CC(C(=O)O)=CC=C1O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2563.8	Semi standard non polar	33892256
Dehydrochorismic acid,2TBDMS,isomer #3	C=C(OC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C)C(=O)O	2553.1	Semi standard non polar	33892256
Dehydrochorismic acid,3TBDMS,isomer #1	C=C(OC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2773.7	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 - Dehydrochorismic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ufr-2910000000-278cfd020cf0511664df	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dehydrochorismic acid GC-MS (3 TMS) - 70eV, Positive	splash10-0100-4149200000-13f1795f9767b2afb812	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dehydrochorismic acid 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 - Dehydrochorismic acid 10V, Positive-QTOF	splash10-056r-0390000000-8d27fa8edc707b6cbfb9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydrochorismic acid 20V, Positive-QTOF	splash10-0a6r-2920000000-b98aafd1a7f137b72406	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydrochorismic acid 40V, Positive-QTOF	splash10-0a4r-3900000000-6737ba939f60ce30af06	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydrochorismic acid 10V, Negative-QTOF	splash10-00di-0590000000-aedf1174f447795ced8a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydrochorismic acid 20V, Negative-QTOF	splash10-0kk9-0920000000-4d2bc1c356e6e05c98e6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydrochorismic acid 40V, Negative-QTOF	splash10-0a4i-1900000000-e9be77b8a919886f0945	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydrochorismic acid 10V, Negative-QTOF	splash10-0fbi-0900000000-73a5175243a04d5f0d95	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydrochorismic acid 20V, Negative-QTOF	splash10-053i-0900000000-fd62d586c0e15b9b5270	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydrochorismic acid 40V, Negative-QTOF	splash10-0ap0-2900000000-97eeeaf64bec0908591f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydrochorismic acid 10V, Positive-QTOF	splash10-004i-0960000000-44273673322802db0d22	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydrochorismic acid 20V, Positive-QTOF	splash10-0550-0900000000-217935a7b113b54fbf64	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydrochorismic acid 40V, Positive-QTOF	splash10-052b-9500000000-02c6b3a4b0d73f23a285	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

FDB015183

KNApSAcK ID

C00054406

Chemspider ID

8096552

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9920917

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1854541

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 Dehydrochorismic acid (HMDB0036314)

MOL for HMDB0036314 (Dehydrochorismic acid)

3D MOL for HMDB0036314 (Dehydrochorismic acid)

3D SDF for HMDB0036314 (Dehydrochorismic acid)

3D-SDF for HMDB0036314 (Dehydrochorismic acid)

PDB for HMDB0036314 (Dehydrochorismic acid)

3D PDB for HMDB0036314 (Dehydrochorismic acid)

SMILES for HMDB0036314 (Dehydrochorismic acid)

INCHI for HMDB0036314 (Dehydrochorismic acid)

Structure for HMDB0036314 (Dehydrochorismic acid)

3D Structure for HMDB0036314 (Dehydrochorismic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra