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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-04-06 16:20:53 UTC

Update Date

2021-09-14 15:19:55 UTC

HMDB ID

HMDB0012199

Secondary Accession Numbers

HMDB12199

Metabolite Identification

Common Name

Chorismate

Description

Chorismate, also known as chorismic acid, belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. Chorismate exists in all living species, ranging from bacteria to plants to humans. Chorismate has been detected, but not quantified in, several different foods, such as tamarinds (Tamarindus indica), breadfruits (Artocarpus altilis), raisin bread, sesbania flowers (Sesbania bispinosa), and japanese walnuts (Juglans ailanthifolia). This could make chorismate a potential biomarker for the consumption of these foods. Chorismate is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Chorismate.

Structure

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

  Mrv1652309042000342D          

 16 16  0  0  0  0            999 V2000
 9999.279610000.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5651 9999.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.850610000.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5651 9999.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1362 9999.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.850610001.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2796 9998.7624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.140110000.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.8537 9999.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.140110001.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.709710000.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.995210000.0003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.9952 9999.1752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.7097 9998.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4242 9999.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.424210000.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12  1  1  6  0  0  0
 13  7  1  1  0  0  0
 16  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012199

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@@H]1C=CC(=C[C@H]1OC(=C)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/t7-,8-/m1/s1

> <INCHI_KEY>
WTFXTQVDAKGDEY-HTQZYQBOSA-N

> <FORMULA>
C10H10O6

> <MOLECULAR_WEIGHT>
226.1828

> <EXACT_MASS>
226.047738052

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
20.487779256263384

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4R)-3-[(1-carboxyeth-1-en-1-yl)oxy]-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
-0.12549059733333331

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.206666263255496

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3942809060486976

> <JCHEM_PKA_STRONGEST_BASIC>
-3.356475185932375

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
54.310100000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chorismic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  O   UNK     0    8665.3228667.437   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0    8663.9888666.666   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8662.6548667.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8663.9888665.129   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    8661.3218666.666   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8662.6548668.977   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0    8665.3228664.356   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0    8670.6628667.437   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0    8671.9948666.666   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0    8670.6628668.977   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0    8667.9918667.437   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8666.6588666.667   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8666.6588665.127   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8667.9918664.357   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8669.3258665.127   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8669.3258666.667   0.000  0.00  0.00           C+0
CONECT    1    2   12                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2    5    6                                                  
CONECT    4    2                                                            
CONECT    5    3                                                            
CONECT    6    3                                                            
CONECT    7   13                                                            
CONECT    8    9   10   16                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11   12   16                                                       
CONECT   12   11   13    1                                                  
CONECT   13   12   14    7                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   11   15    8                                                  
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0012199
HETATM    1  C1  UNL     1       1.688   2.245   0.753  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.129   1.052   0.427  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.319  -0.029   0.571  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.390  -0.486  -0.414  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.608   0.506  -0.746  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.904   0.290  -0.669  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.862   1.352  -1.025  1.00  0.00           C  
HETATM    8  O2  UNL     1      -2.469   2.483  -1.408  1.00  0.00           O  
HETATM    9  O3  UNL     1      -4.227   1.133  -0.946  1.00  0.00           O  
HETATM   10  C7  UNL     1      -2.436  -0.991  -0.226  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.592  -1.929   0.096  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.149  -1.782   0.045  1.00  0.00           C  
HETATM   13  O4  UNL     1       0.415  -2.856  -0.717  1.00  0.00           O  
HETATM   14  C10 UNL     1       3.471   0.874  -0.088  1.00  0.00           C  
HETATM   15  O5  UNL     1       4.278   1.852  -0.245  1.00  0.00           O  
HETATM   16  O6  UNL     1       3.973  -0.371  -0.443  1.00  0.00           O  
HETATM   17  H1  UNL     1       0.694   2.429   1.141  1.00  0.00           H  
HETATM   18  H2  UNL     1       2.356   3.088   0.627  1.00  0.00           H  
HETATM   19  H3  UNL     1       0.961  -0.692  -1.375  1.00  0.00           H  
HETATM   20  H4  UNL     1      -0.292   1.490  -1.078  1.00  0.00           H  
HETATM   21  H5  UNL     1      -4.665   0.578  -0.213  1.00  0.00           H  
HETATM   22  H6  UNL     1      -3.516  -1.170  -0.164  1.00  0.00           H  
HETATM   23  H7  UNL     1      -2.031  -2.903   0.432  1.00  0.00           H  
HETATM   24  H8  UNL     1       0.261  -1.972   1.093  1.00  0.00           H  
HETATM   25  H9  UNL     1       1.346  -2.950  -0.422  1.00  0.00           H  
HETATM   26  H10 UNL     1       3.470  -1.240  -0.291  1.00  0.00           H  
CONECT    1    2    2   17   18
CONECT    2    3   14
CONECT    3    4
CONECT    4    5   12   19
CONECT    5    6    6   20
CONECT    6    7   10
CONECT    7    8    8    9
CONECT    9   21
CONECT   10   11   11   22
CONECT   11   12   23
CONECT   12   13   24
CONECT   13   25
CONECT   14   15   15   16
CONECT   16   26
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(3R,4R)-3-[(1-Carboxyvinyl)oxy]-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid	ChEBI
(3R-trans)-3-((1-Carboxyethenyl)oxy)-4-hydroxy-1,5-cyclohexadiene-1-carboxylic acid	ChEBI
Chorismic acid	Kegg
(3R,4R)-3-[(1-Carboxyethenyl)oxy]-4-hydroxycyclohexa-1,5-diene-1-carboxylate	Kegg
(3R,4R)-3-[(1-Carboxyvinyl)oxy]-4-hydroxycyclohexa-1,5-diene-1-carboxylate	Generator
(3R-trans)-3-((1-Carboxyethenyl)oxy)-4-hydroxy-1,5-cyclohexadiene-1-carboxylate	Generator
(3R,4R)-3-[(1-Carboxyethenyl)oxy]-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid	Generator
Acid, chorismic	MeSH, HMDB
(-)-Chorismic acid	HMDB
(3R,4R)-3-[(1-Carboxyethenyl)oxy]-4-hydroxy-1,5-cyclohexadiene-1-carboxylic acid	HMDB
(3R-trans)-3-(1-Carboxyvinyloxy)-4-hydroxy-1,5-cyclohexadiene-1-carboxylic acid	HMDB

Chemical Formula

C₁₀H₁₀O₆

Average Molecular Weight

226.1828

Monoisotopic Molecular Weight

226.047738052

IUPAC Name

(3R,4R)-3-[(1-carboxyeth-1-en-1-yl)oxy]-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid

Traditional Name

chorismic acid

CAS Registry Number

617-12-9

SMILES

O[C@@H]1C=CC(=C[C@H]1OC(=C)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C10H10O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/t7-,8-/m1/s1

InChI Key

WTFXTQVDAKGDEY-HTQZYQBOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Dicarboxylic acids and derivatives

Direct Parent

Dicarboxylic acids and derivatives

Alternative Parents

Substituents

Dicarboxylic acid or derivatives
Secondary alcohol
Carboxylic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

5-[(1-carboxyethenyl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid (CHEBI:17333 )

Ontology

Not Available

Ingestion (HMDB: HMDB0012199)

Source

Endogenous

Endogenous (HMDB: HMDB0012199)

Plant

Animal

Animal (HMDB: HMDB0012199)

Exogenous

Food

Food (HMDB: HMDB0012199)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Herb and spice mixture

Curry powder (FooDB: FOOD00678)

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Cabbage

Onion-family vegetable

Allium (FooDB: FOOD00005)
Garden onion (FooDB: FOOD00006)
Leek (FooDB: FOOD00007)
Garden onion (var.) (FooDB: FOOD00226)
Shallot (FooDB: FOOD00243)
Wild leek (FooDB: FOOD00396)
Red onion (FooDB: FOOD00962)
Green onion (FooDB: FOOD00963)
Onion-family vegetables (FooDB: FOOD00855)

Root vegetable

Shoot vegetable

Leaf vegetable

Common beet (FooDB: FOOD00025)
Endive (FooDB: FOOD00048)
Rocket salad (ssp.) (FooDB: FOOD00077)
Swamp cabbage (FooDB: FOOD00091)
Lettuce (FooDB: FOOD00095)
Garden cress (FooDB: FOOD00099)
Spinach (FooDB: FOOD00178)
Swiss chard (FooDB: FOOD00237)
Chicory leaves (FooDB: FOOD00250)
Garland chrysanthemum (FooDB: FOOD00333)
Corn salad (FooDB: FOOD00340)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
Malabar spinach (FooDB: FOOD00404)
New Zealand spinach (FooDB: FOOD00415)
Yautia (FooDB: FOOD00510)
Ostrich fern (FooDB: FOOD00556)
Romaine lettuce (FooDB: FOOD00888)
Iceberg lettuce (FooDB: FOOD00973)
Pea shoots (FooDB: FOOD00975)
Yau choy (FooDB: FOOD00976)
Water spinach (FooDB: FOOD00977)
Rocket salad (FooDB: FOOD00244)
Green vegetables (FooDB: FOOD00872)

Fruit vegetable

Pepper (FooDB: FOOD00040)
Olive (FooDB: FOOD00121)
Avocado (FooDB: FOOD00130)
Garden tomato (FooDB: FOOD00171)
Cherry tomato (FooDB: FOOD00172)
Garden tomato (var.) (FooDB: FOOD00173)
Eggplant (FooDB: FOOD00174)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Groundcherry (FooDB: FOOD00371)
Pepper (C. frutescens) (FooDB: FOOD00428)
Mexican groundcherry (FooDB: FOOD00491)
Pepper (C. pubescens) (FooDB: FOOD00849)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Orange bell pepper (FooDB: FOOD00879)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Jalapeno pepper (FooDB: FOOD00955)
Cubanelle pepper (FooDB: FOOD00971)

Tuber

Stalk vegetable

Other vegetable

Giant butterbur (FooDB: FOOD00314)
Carob (FooDB: FOOD00321)
Chinese water chestnut (FooDB: FOOD00332)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Nopal (FooDB: FOOD00416)
Okra (FooDB: FOOD00420)
Sesbania flower (FooDB: FOOD00469)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Heart of palm (FooDB: FOOD00718)
Tree fern (FooDB: FOOD00797)

Mushroom

Castanospermum australe (FooDB: FOOD00893)
Gentiana lutea (FooDB: FOOD00894)
Juniperus communis (FooDB: FOOD00895)
Albizia gummifera (FooDB: FOOD00896)

Brassica

Brassicas (FooDB: FOOD00857)

Fruit

Tropical fruit

Citrus

Lime (FooDB: FOOD00053)
Lemon (FooDB: FOOD00054)
Pummelo (FooDB: FOOD00055)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Sweet orange (FooDB: FOOD00057)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Grapefruit (FooDB: FOOD00256)
Persian lime (FooDB: FOOD00543)
Sour orange (FooDB: FOOD00918)
Mikan (FooDB: FOOD00932)
Clementine (FooDB: FOOD00959)
Citrus (FooDB: FOOD00859)

Pome

Berry

Black crowberry (FooDB: FOOD00075)
Strawberry (FooDB: FOOD00083)
Black huckleberry (FooDB: FOOD00084)
Sea-buckthornberry (FooDB: FOOD00087)
Mulberry (FooDB: FOOD00116)
Black mulberry (FooDB: FOOD00117)
Black chokeberry (FooDB: FOOD00136)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Gooseberry (FooDB: FOOD00157)
Cloudberry (FooDB: FOOD00161)
Red raspberry (FooDB: FOOD00162)
Black raspberry (FooDB: FOOD00163)
Black elderberry (FooDB: FOOD00166)
Rowanberry (FooDB: FOOD00176)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
American cranberry (FooDB: FOOD00192)
Bilberry (FooDB: FOOD00193)
Lingonberry (FooDB: FOOD00194)
Muscadine grape (FooDB: FOOD00203)
Common grape (FooDB: FOOD00204)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Elderberry (FooDB: FOOD00358)
Grape (FooDB: FOOD00369)
Alaska blueberry (FooDB: FOOD00380)
Loganberry (FooDB: FOOD00400)
Ohelo berry (FooDB: FOOD00419)
Salmonberry (FooDB: FOOD00456)
Strawberry guava (FooDB: FOOD00482)
Boysenberry (FooDB: FOOD00542)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)
Rabbiteye blueberry (FooDB: FOOD00898)
Blackberry (FooDB: FOOD00906)
Partridge berry (FooDB: FOOD00931)
Green grape (FooDB: FOOD00964)
Red grape (FooDB: FOOD00965)
Black plum (FooDB: FOOD00966)
Black raisin (FooDB: FOOD00968)
Chinese plum (FooDB: FOOD00978)
Green plum (FooDB: FOOD00979)
Wampee (FooDB: FOOD00980)
Goji (FooDB: FOOD00982)
Monk fruit (FooDB: FOOD00983)
Hawthorn (FooDB: FOOD00985)
Lantern fruit (FooDB: FOOD00986)
Cape gooseberry (FooDB: FOOD00988)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)

Other fruit

Fig (FooDB: FOOD00081)
Date (FooDB: FOOD00135)
Jujube (FooDB: FOOD00388)

Drupe

Prunus (Cherry, Plum) (FooDB: FOOD00143)
Apricot (FooDB: FOOD00144)
Sweet cherry (FooDB: FOOD00145)
Sour cherry (FooDB: FOOD00146)
European plum (FooDB: FOOD00147)
Peach (FooDB: FOOD00149)
Nectarine (FooDB: FOOD00229)
Peach (var.) (FooDB: FOOD00230)
Common chokecherry (FooDB: FOOD00562)

Fruits (FooDB: FOOD00871)

Nut

Cashew nut (FooDB: FOOD00011)
Peanut (FooDB: FOOD00016)
Brazil nut (FooDB: FOOD00024)
Pecan nut (FooDB: FOOD00044)
Chestnut (FooDB: FOOD00045)
Common hazelnut (FooDB: FOOD00062)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Almond (FooDB: FOOD00148)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hazelnut (FooDB: FOOD00376)
Hickory nut (FooDB: FOOD00377)
Japanese chestnut (FooDB: FOOD00385)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Macadamia nut (FooDB: FOOD00525)
Walnut (FooDB: FOOD00608)
Mixed nuts (FooDB: FOOD00771)
Nuts (FooDB: FOOD00869)

Cereal and cereal product

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Leavened bread

Flat bread

Other bread

Potato bread (FooDB: FOOD00811)
Other bread (FooDB: FOOD00269)

Sweet bread

Raisin bread (FooDB: FOOD00817)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Pea

Lentil

Lentils (FooDB: FOOD00098)

Other pulse

Lupine (FooDB: FOOD00104)
White lupine (FooDB: FOOD00403)

Bean

Green lentil (FooDB: FOOD00970)
Pulses (FooDB: FOOD00867)

Gourd

Watermelon (FooDB: FOOD00052)
Muskmelon (FooDB: FOOD00064)
Cucumber (FooDB: FOOD00065)
Cucurbita (FooDB: FOOD00066)
Bitter gourd (FooDB: FOOD00115)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Calabash (FooDB: FOOD00318)
Chayote (FooDB: FOOD00325)
Towel gourd (FooDB: FOOD00492)
Wax gourd (FooDB: FOOD00499)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Acorn squash (FooDB: FOOD00972)
Cantaloupe melon (FooDB: FOOD00984)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Dish

Other dish

Taco shell (FooDB: FOOD00991)
Tostada shell (FooDB: FOOD00992)

Tea

Herbal tea

Hibiscus tea (FooDB: FOOD00723)
Greenthread tea (FooDB: FOOD00820)

Baking good

Wrapper

Wonton wrapper (FooDB: FOOD00818)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Tyrosine Metabolism (PathBank: SMP0002457)
Chorismate Biosynthesis (PathBank: SMP0121291)
Secondary Metabolites: Ubiquinol Biosynthesis 2 (PathBank: SMP0122225)
Tryptophan Metabolism (PathBank: SMP0000835)
Enterobactin Biosynthesis (PathBank: SMP0122232)
2,3-Dihydroxybenzoate Biosynthesis (PathBank: SMP0121259)
Biosynthesis of Siderophore Group Nonribosomal Peptides (PathBank: SMP0121262)
Folate Biosynthesis (PathBank: SMP0121306)
Phenylalanine Biosynthesis (PathBank: SMP0121284)
Phenylalanine Metabolism (PathBank: SMP0002349)
Secondary Metabolites: Ubiquinol Biosynthesis (PathBank: SMP0121333)
Tyrosine Biosynthesis (PathBank: SMP0000826)
Menaquinol Biosythesis (PathBank: SMP0001911)
Tryptophan Metabolism II (PathBank: SMP0001930)
Tetrahydrofolate Biosynthesis (PathBank: SMP0002334)
Shikimate Pathway (Chorismate Biosynthesis) (PathBank: SMP0012009)

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	140 °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	8.8 g/L	ALOGPS
logP	0.52	ALOGPS
logP	-0.13	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	3.39	ChemAxon
pKa (Strongest Basic)	-3.4	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	54.31 m³·mol⁻¹	ChemAxon
Polarizability	20.49 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]+	154.0	31661259
DarkChem	[M-H]-	145.98	31661259
DeepCCS	[M+H]+	149.124	30932474
DeepCCS	[M-H]-	146.728	30932474
DeepCCS	[M-2H]-	179.986	30932474
DeepCCS	[M+Na]+	155.036	30932474
AllCCS	[M+H]+	150.8	32859911
AllCCS	[M+H-H2O]+	147.0	32859911
AllCCS	[M+NH4]+	154.3	32859911
AllCCS	[M+Na]+	155.3	32859911
AllCCS	[M-H]-	146.2	32859911
AllCCS	[M+Na-2H]-	146.5	32859911
AllCCS	[M+HCOO]-	146.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Chorismate	O[C@@H]1C=CC(=C[C@H]1OC(=C)C(O)=O)C(O)=O	3640.8	Standard polar	33892256
Chorismate	O[C@@H]1C=CC(=C[C@H]1OC(=C)C(O)=O)C(O)=O	1804.0	Standard non polar	33892256
Chorismate	O[C@@H]1C=CC(=C[C@H]1OC(=C)C(O)=O)C(O)=O	2018.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Chorismate,1TMS,isomer #1	C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O[Si](C)(C)C)C(=O)O	1984.8	Semi standard non polar	33892256
Chorismate,1TMS,isomer #2	C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O[Si](C)(C)C	1992.8	Semi standard non polar	33892256
Chorismate,1TMS,isomer #3	C=C(O[C@@H]1C=C(C(=O)O[Si](C)(C)C)C=C[C@H]1O)C(=O)O	1977.1	Semi standard non polar	33892256
Chorismate,2TMS,isomer #1	C=C(O[C@@H]1C=C(C(=O)O[Si](C)(C)C)C=C[C@H]1O[Si](C)(C)C)C(=O)O	1988.7	Semi standard non polar	33892256
Chorismate,2TMS,isomer #2	C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1996.2	Semi standard non polar	33892256
Chorismate,2TMS,isomer #3	C=C(O[C@@H]1C=C(C(=O)O[Si](C)(C)C)C=C[C@H]1O)C(=O)O[Si](C)(C)C	1975.1	Semi standard non polar	33892256
Chorismate,3TMS,isomer #1	C=C(O[C@@H]1C=C(C(=O)O[Si](C)(C)C)C=C[C@H]1O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1989.0	Semi standard non polar	33892256
Chorismate,1TBDMS,isomer #1	C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O[Si](C)(C)C(C)(C)C)C(=O)O	2184.3	Semi standard non polar	33892256
Chorismate,1TBDMS,isomer #2	C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O[Si](C)(C)C(C)(C)C	2208.7	Semi standard non polar	33892256
Chorismate,1TBDMS,isomer #3	C=C(O[C@@H]1C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C[C@H]1O)C(=O)O	2198.8	Semi standard non polar	33892256
Chorismate,2TBDMS,isomer #1	C=C(O[C@@H]1C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C[C@H]1O[Si](C)(C)C(C)(C)C)C(=O)O	2432.9	Semi standard non polar	33892256
Chorismate,2TBDMS,isomer #2	C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2424.3	Semi standard non polar	33892256
Chorismate,2TBDMS,isomer #3	C=C(O[C@@H]1C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C[C@H]1O)C(=O)O[Si](C)(C)C(C)(C)C	2415.0	Semi standard non polar	33892256
Chorismate,3TBDMS,isomer #1	C=C(O[C@@H]1C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C[C@H]1O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2649.1	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 - Chorismate GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-8920000000-c9c1de401e53d5259b37	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chorismate GC-MS (3 TMS) - 70eV, Positive	splash10-004i-7439400000-61898d5da9dfc83487d0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chorismate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chorismate 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Chorismate LC-ESI-QTOF 10V, positive-QTOF	splash10-0006-0900000000-b2b9deccbc523c6d0eab	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Chorismate LC-ESI-QTOF 20V, positive-QTOF	splash10-0006-0900000000-c777d18079ce5f3f7cce	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Chorismate LC-ESI-QTOF 40V, positive-QTOF	splash10-000f-9100000000-ce6e11131e810ac225a4	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Chorismate QTOF 3V, negative-QTOF	splash10-002r-0910000000-f6fbf6f220b47bb44d07	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Chorismate QTOF 4V, negative-QTOF	splash10-000i-0900000000-73859439e65b3b81c419	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Chorismate QTOF 5V, negative-QTOF	splash10-000i-0900000000-a7d9ad79c08c938f641d	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Chorismate QTOF 7V, negative-QTOF	splash10-000i-0900000000-3b8ca1c03a2b18dcb3ee	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Chorismate QTOF 10V, negative-QTOF	splash10-000i-1900000000-7cb1f442b1b4017f231c	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Chorismate QTOF 15V, negative-QTOF	splash10-000i-5900000000-ab5c560af44c3e113890	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Chorismate QTOF 17V, negative-QTOF	splash10-000l-8900000000-188280d32d1c753f7e22	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Chorismate QTOF 20V, negative-QTOF	splash10-000l-9600000000-d42db1d206b7d8fe2555	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Chorismate QTOF 23V, negative-QTOF	splash10-000f-9200000000-e80c9b91e42c7ce5f07c	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Chorismate QTOF 25V, negative-QTOF	splash10-0006-9200000000-88dbca436a340239632c	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Chorismate QTOF 27V, negative-QTOF	splash10-0006-9100000000-9202017d9ac4e164e0df	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Chorismate QTOF 30V, negative-QTOF	splash10-0006-9000000000-50c145d43aba50ec736f	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Chorismate Orbitrap 1V, negative-QTOF	splash10-0570-0940000000-573c1187a2d4556bd2c1	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Chorismate Orbitrap 1V, negative-QTOF	splash10-0570-0930000000-fb6a26ac0db1fa8e3a5f	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Chorismate Orbitrap 2V, negative-QTOF	splash10-004r-0920000000-5085342dabe01fc8bcab	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Chorismate Orbitrap 2V, negative-QTOF	splash10-004r-0910000000-1ba87cb3a1e14ed46c1a	2020-07-22	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chorismate 10V, Positive-QTOF	splash10-0a4i-1490000000-0c0be827ab9167718ec0	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chorismate 20V, Positive-QTOF	splash10-0a4r-2920000000-70cd182f84cfcb7bcc5c	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chorismate 40V, Positive-QTOF	splash10-052r-6900000000-4c4eaa55fb7ee94f5725	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chorismate 10V, Negative-QTOF	splash10-004i-1590000000-38a825366167edaea080	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chorismate 20V, Negative-QTOF	splash10-0a4r-2920000000-e4d23a3d35bdaecc1db4	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chorismate 40V, Negative-QTOF	splash10-06rl-6900000000-c88f4ed01c10938fc50a	2015-09-15	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Chorismic_acid

METLIN ID

Not Available

PubChem Compound

12039

PDB ID

ISJ

ChEBI ID

17333

Food Biomarker Ontology

Not Available

VMH ID

CHOR

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Chorismate (HMDB0012199)

MOL for HMDB0012199 (Chorismate)

3D MOL for HMDB0012199 (Chorismate)

3D SDF for HMDB0012199 (Chorismate)

3D-SDF for HMDB0012199 (Chorismate)

PDB for HMDB0012199 (Chorismate)

3D PDB for HMDB0012199 (Chorismate)

SMILES for HMDB0012199 (Chorismate)

INCHI for HMDB0012199 (Chorismate)

Structure for HMDB0012199 (Chorismate)

3D Structure for HMDB0012199 (Chorismate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra