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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:44:43 UTC

Update Date

2022-03-07 02:53:04 UTC

HMDB ID

HMDB0031665

Secondary Accession Numbers

HMDB31665

Metabolite Identification

Common Name

Daucic acid

Description

Daucic acid, also known as daucate, belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom. Daucic acid has been detected, but not quantified in, several different foods, such as carrots (Daucus carota ssp. sativus), sunflowers (Helianthus annuus), red beetroots (Beta vulgaris var. rubra), cereals and cereal products, and root vegetables. This could make daucic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Daucic acid.

Structure

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

  Mrv0541 05061306032D          

 14 14  0  0  0  0            999 V2000
    1.4289    0.8250    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
    1.4289    0.0000    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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    2.0625    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
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    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
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  9  4  1  0  0  0  0
 10  6  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 13  7  1  0  0  0  0
 14  3  1  0  0  0  0
 14  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031665

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C=C(OC(C1O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O7/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13/h1-2,4-5,8-9H,(H,10,11)(H,12,13)

> <INCHI_KEY>
KUKCUROTFRBUNU-UHFFFAOYSA-N

> <FORMULA>
C7H8O7

> <MOLECULAR_WEIGHT>
204.1342

> <EXACT_MASS>
204.02700261

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
16.97865698500809

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4-dihydroxy-3,4-dihydro-2H-pyran-2,6-dicarboxylic acid

> <ALOGPS_LOGP>
-0.98

> <JCHEM_LOGP>
-1.8191723806666664

> <ALOGPS_LOGS>
-0.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.6074530279457178

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.850376014220201

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4288327994727084

> <JCHEM_POLAR_SURFACE_AREA>
124.29000000000002

> <JCHEM_REFRACTIVITY>
40.9518

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.34e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dihydroxy-3,4-dihydro-2H-pyran-2,6-dicarboxylic 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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4    8                                                  
CONECT    3    1    6   14                                                  
CONECT    4    2    5    9                                                  
CONECT    5    4    7   14                                                  
CONECT    6    3   10   11                                                  
CONECT    7    5   12   13                                                  
CONECT    8    2                                                            
CONECT    9    4                                                            
CONECT   10    6                                                            
CONECT   11    6                                                            
CONECT   12    7                                                            
CONECT   13    7                                                            
CONECT   14    3    5                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Daucate	Generator
(-)-Daucic acid	HMDB
2,6-anhydro-3-Deoxy-D-lyxo-hept-2-enaric acid	HMDB
2,6-anhydro-3-Deoxy-D-xylo-hept-2-enaric acid, 9ci	HMDB
3,4-Dihydroxy-3,4-dihydro-2H-pyran-2,6-dicarboxylate	Generator
Daucic acid	MeSH

Chemical Formula

C₇H₈O₇

Average Molecular Weight

204.1342

Monoisotopic Molecular Weight

204.02700261

IUPAC Name

3,4-dihydroxy-3,4-dihydro-2H-pyran-2,6-dicarboxylic acid

Traditional Name

3,4-dihydroxy-3,4-dihydro-2H-pyran-2,6-dicarboxylic acid

CAS Registry Number

34098-52-7

SMILES

OC1C=C(OC(C1O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C7H8O7/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13/h1-2,4-5,8-9H,(H,10,11)(H,12,13)

InChI Key

KUKCUROTFRBUNU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Hydroxy acids and derivatives

Sub Class

Beta hydroxy acids and derivatives

Direct Parent

Beta hydroxy acids and derivatives

Alternative Parents

Substituents

Beta-hydroxy acid
Pyran
Dicarboxylic acid or derivatives
1,2-diol
Secondary alcohol
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Carboxylic acid
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0031665)
Cytoplasm (HMDB: HMDB0031665)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031665)

Source

Endogenous

Endogenous (HMDB: HMDB0031665)

Plant

Plant (HMDB: HMDB0031665)
Poaceae (HMDB: HMDB0031665)

Exogenous

Food

Food (HMDB: HMDB0031665)

Vegetable

Root vegetable

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Herb and spice

Oilseed crop

Sunflower (FooDB: FOOD00086)

Exogenous (HMDB: HMDB0031665)

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	1000000 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	93.4 g/L	ALOGPS
logP	-0.98	ALOGPS
logP	-1.8	ChemAxon
logS	-0.34	ALOGPS
pKa (Strongest Acidic)	2.85	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	124.29 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	40.95 m³·mol⁻¹	ChemAxon
Polarizability	16.98 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	147.137	31661259
DarkChem	[M-H]-	140.168	31661259
DeepCCS	[M+H]+	135.894	30932474
DeepCCS	[M-H]-	132.067	30932474
DeepCCS	[M-2H]-	169.542	30932474
DeepCCS	[M+Na]+	145.081	30932474
AllCCS	[M+H]+	144.6	32859911
AllCCS	[M+H-H2O]+	140.4	32859911
AllCCS	[M+NH4]+	148.4	32859911
AllCCS	[M+Na]+	149.5	32859911
AllCCS	[M-H]-	134.9	32859911
AllCCS	[M+Na-2H]-	135.4	32859911
AllCCS	[M+HCOO]-	136.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Daucic acid	OC1C=C(OC(C1O)C(O)=O)C(O)=O	3577.1	Standard polar	33892256
Daucic acid	OC1C=C(OC(C1O)C(O)=O)C(O)=O	1660.3	Standard non polar	33892256
Daucic acid	OC1C=C(OC(C1O)C(O)=O)C(O)=O	1776.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Daucic acid,1TMS,isomer #1	C[Si](C)(C)OC1C=C(C(=O)O)OC(C(=O)O)C1O	1995.0	Semi standard non polar	33892256
Daucic acid,1TMS,isomer #2	C[Si](C)(C)OC1C(O)C=C(C(=O)O)OC1C(=O)O	1948.3	Semi standard non polar	33892256
Daucic acid,1TMS,isomer #3	C[Si](C)(C)OC(=O)C1OC(C(=O)O)=CC(O)C1O	1904.4	Semi standard non polar	33892256
Daucic acid,1TMS,isomer #4	C[Si](C)(C)OC(=O)C1=CC(O)C(O)C(C(=O)O)O1	1950.5	Semi standard non polar	33892256
Daucic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)C(O)C(C(=O)O)O1	1997.7	Semi standard non polar	33892256
Daucic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)C1OC(C(=O)O)=CC(O[Si](C)(C)C)C1O	1983.5	Semi standard non polar	33892256
Daucic acid,2TMS,isomer #3	C[Si](C)(C)OC1C=C(C(=O)O)OC(C(=O)O)C1O[Si](C)(C)C	2009.7	Semi standard non polar	33892256
Daucic acid,2TMS,isomer #4	C[Si](C)(C)OC(=O)C1=CC(O)C(O[Si](C)(C)C)C(C(=O)O)O1	1962.8	Semi standard non polar	33892256
Daucic acid,2TMS,isomer #5	C[Si](C)(C)OC(=O)C1OC(C(=O)O)=CC(O)C1O[Si](C)(C)C	1952.2	Semi standard non polar	33892256
Daucic acid,2TMS,isomer #6	C[Si](C)(C)OC(=O)C1=CC(O)C(O)C(C(=O)O[Si](C)(C)C)O1	1952.1	Semi standard non polar	33892256
Daucic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C(=O)O)O1	2027.4	Semi standard non polar	33892256
Daucic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)C(O)C(C(=O)O[Si](C)(C)C)O1	2007.4	Semi standard non polar	33892256
Daucic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C1OC(C(=O)O)=CC(O[Si](C)(C)C)C1O[Si](C)(C)C	2025.3	Semi standard non polar	33892256
Daucic acid,3TMS,isomer #4	C[Si](C)(C)OC(=O)C1=CC(O)C(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)O1	1978.8	Semi standard non polar	33892256
Daucic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)O1	2014.3	Semi standard non polar	33892256
Daucic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C=C(C(=O)O)OC(C(=O)O)C1O	2234.8	Semi standard non polar	33892256
Daucic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(O)C=C(C(=O)O)OC1C(=O)O	2211.8	Semi standard non polar	33892256
Daucic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1OC(C(=O)O)=CC(O)C1O	2148.1	Semi standard non polar	33892256
Daucic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)C(O)C(C(=O)O)O1	2213.7	Semi standard non polar	33892256
Daucic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)C(O)C(C(=O)O)O1	2497.5	Semi standard non polar	33892256
Daucic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1OC(C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)C1O	2467.5	Semi standard non polar	33892256
Daucic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C=C(C(=O)O)OC(C(=O)O)C1O[Si](C)(C)C(C)(C)C	2501.6	Semi standard non polar	33892256
Daucic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)C(O[Si](C)(C)C(C)(C)C)C(C(=O)O)O1	2444.4	Semi standard non polar	33892256
Daucic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1OC(C(=O)O)=CC(O)C1O[Si](C)(C)C(C)(C)C	2443.9	Semi standard non polar	33892256
Daucic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)C(O)C(C(=O)O[Si](C)(C)C(C)(C)C)O1	2403.8	Semi standard non polar	33892256
Daucic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C(=O)O)O1	2718.0	Semi standard non polar	33892256
Daucic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)C(O)C(C(=O)O[Si](C)(C)C(C)(C)C)O1	2685.3	Semi standard non polar	33892256
Daucic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1OC(C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	2709.8	Semi standard non polar	33892256
Daucic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)C(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)O1	2669.5	Semi standard non polar	33892256
Daucic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)O1	2902.6	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 - Daucic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9200000000-c107aeb7f5fd5fa69be9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daucic acid GC-MS (4 TMS) - 70eV, Positive	splash10-016r-6942700000-e3779dfa15819f949fce	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daucic 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 - Daucic acid 10V, Positive-QTOF	splash10-0a4r-0950000000-71af3f39a1f7a16297c5	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daucic acid 20V, Positive-QTOF	splash10-0a4u-1910000000-bf7f796da3b777b90dab	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daucic acid 40V, Positive-QTOF	splash10-00xr-9400000000-6dfd3d6b33643582b672	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daucic acid 10V, Negative-QTOF	splash10-0zfr-0890000000-b2fa9933f00bfa674b7d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daucic acid 20V, Negative-QTOF	splash10-0a4l-6910000000-608252c11ebb6fcca020	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daucic acid 40V, Negative-QTOF	splash10-03xu-9600000000-0f6a1c12bc47c55986b0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daucic acid 10V, Negative-QTOF	splash10-0zfr-0940000000-c4d8344316f2d0a5f49d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daucic acid 20V, Negative-QTOF	splash10-01ox-3900000000-0703d2681c2fa32a4d0a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daucic acid 40V, Negative-QTOF	splash10-0a4i-9100000000-52f45b652b3363968614	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daucic acid 10V, Positive-QTOF	splash10-000f-0900000000-851eb6b2474eb0b654a0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daucic acid 20V, Positive-QTOF	splash10-05to-6910000000-75879a93910098cfe33a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daucic acid 40V, Positive-QTOF	splash10-006x-9100000000-c411da0ba2fd216bac87	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

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

FDB008325

KNApSAcK ID

Not Available

Chemspider ID

4475394

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5316316

PDB ID

Not Available

ChEBI ID

172444

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1827351

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Lichtenthaler FW, Nakamura K, Klotz J: (-)-Daucic acid: revision of configuration, synthesis, and biosynthetic implications. Angew Chem Int Ed Engl. 2003;42(47):5838-43. [PubMed:14673913 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Daucic acid (HMDB0031665)

MOL for HMDB0031665 (Daucic acid)

3D MOL for HMDB0031665 (Daucic acid)

3D SDF for HMDB0031665 (Daucic acid)

3D-SDF for HMDB0031665 (Daucic acid)

PDB for HMDB0031665 (Daucic acid)

3D PDB for HMDB0031665 (Daucic acid)

SMILES for HMDB0031665 (Daucic acid)

INCHI for HMDB0031665 (Daucic acid)

Structure for HMDB0031665 (Daucic acid)

3D Structure for HMDB0031665 (Daucic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra