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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2012-09-11 17:36:33 UTC

Update Date

2022-09-22 18:34:57 UTC

HMDB ID

HMDB0030396

Secondary Accession Numbers

HMDB30396

Metabolite Identification

Common Name

(±)-Tryptophan

Description

(±)-Tryptophan, also known as HTRP or triptofano, belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. Indolyl carboxylic acids and derivatives are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring (±)-Tryptophan is found, on average, in the highest concentration within a few different foods, such as red bell peppers (Capsicum annuum), casein, and dried milk and in a lower concentration in parsleys (Petroselinum crispum), cocoa powder, and pak choys (Brassica rapa var. chinensis) (±)-Tryptophan has also been detected, but not quantified in, several different foods, such as other candy, sauce, cinnamons (Cinnamomum), nutmegs (Myristica fragrans), and sugar. This could make (±)-tryptophan a potential biomarker for the consumption of these foods (±)-Tryptophan 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 (±)-Tryptophan.

Structure

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


  Mrv1652305261923502D          

 15 16  0  0  1  0            999 V2000
    0.0032   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0830   -1.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900   -1.2545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3025   -0.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7504    0.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0054    0.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1095   -0.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3644    0.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8124    1.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1466    0.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1466    0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8611   -0.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4321   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4321   -1.0875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7177    0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 13 14  1  0  0  0  0
 15 13  1  0  0  0  0
  1 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030396

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CC1=CNC2=C1C=CC=C2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)

> <INCHI_KEY>
QIVBCDIJIAJPQS-UHFFFAOYSA-N

> <FORMULA>
C11H12N2O2

> <MOLECULAR_WEIGHT>
204.2252

> <EXACT_MASS>
204.089877638

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
21.192314682944534

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-(1H-indol-3-yl)propanoic acid

> <ALOGPS_LOGP>
-1.10

> <JCHEM_LOGP>
-1.0854569138833579

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.1565885064574

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5439286383469866

> <JCHEM_PKA_STRONGEST_BASIC>
9.396082567807317

> <JCHEM_POLAR_SURFACE_AREA>
79.11

> <JCHEM_REFRACTIVITY>
56.202799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tryptophan(.)

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  C   UNK     0       0.006  -0.490   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.155  -2.022   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -1.661  -2.342   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -2.431  -1.008   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.401   0.136   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.877   1.601   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.938  -0.688   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.414   0.777   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.383   1.921   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.007   1.820   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.007   0.280   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.341  -0.490   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.673  -0.490   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       2.673  -2.030   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       1.340   0.280   0.000  0.00  0.00           C+0
CONECT    1    2    5   15                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    1    4    6                                                  
CONECT    6    5    9                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    6    8                                                       
CONECT   10   11                                                            
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    1                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

COMPND    HMDB0030396
HETATM    1  N1  UNL     1       1.990   1.374   0.188  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.348   0.057   0.593  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.302  -0.695   1.362  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.032  -0.893   0.621  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.366  -2.046  -0.022  1.00  0.00           C  
HETATM    6  N2  UNL     1      -1.564  -1.884  -0.606  1.00  0.00           N  
HETATM    7  C5  UNL     1      -1.991  -0.624  -0.365  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.144   0.030  -0.737  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.347   1.342  -0.351  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.369   1.954   0.404  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.206   1.291   0.777  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.999  -0.003   0.400  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.898  -0.725  -0.536  1.00  0.00           C  
HETATM   14  O1  UNL     1       3.261  -1.896  -0.378  1.00  0.00           O  
HETATM   15  O2  UNL     1       2.998  -0.118  -1.770  1.00  0.00           O  
HETATM   16  H1  UNL     1       1.341   1.460  -0.595  1.00  0.00           H  
HETATM   17  H2  UNL     1       1.977   2.096   0.911  1.00  0.00           H  
HETATM   18  H3  UNL     1       3.209   0.176   1.321  1.00  0.00           H  
HETATM   19  H4  UNL     1       1.124  -0.151   2.322  1.00  0.00           H  
HETATM   20  H5  UNL     1       1.752  -1.666   1.661  1.00  0.00           H  
HETATM   21  H6  UNL     1       0.200  -2.962  -0.059  1.00  0.00           H  
HETATM   22  H7  UNL     1      -2.122  -2.580  -1.165  1.00  0.00           H  
HETATM   23  H8  UNL     1      -3.925  -0.429  -1.327  1.00  0.00           H  
HETATM   24  H9  UNL     1      -4.264   1.856  -0.649  1.00  0.00           H  
HETATM   25  H10 UNL     1      -2.529   2.979   0.705  1.00  0.00           H  
HETATM   26  H11 UNL     1      -0.474   1.806   1.369  1.00  0.00           H  
HETATM   27  H12 UNL     1       3.868   0.251  -2.147  1.00  0.00           H  
CONECT    1    2   16   17
CONECT    2    3   13   18
CONECT    3    4   19   20
CONECT    4    5    5   12
CONECT    5    6   21
CONECT    6    7   22
CONECT    7    8    8   12
CONECT    8    9   23
CONECT    9   10   10   24
CONECT   10   11   25
CONECT   11   12   12   26
CONECT   13   14   14   15
CONECT   15   27
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Amino-3-(1H-indol-3-yl)propanoic acid	ChEBI
alpha-Amino-beta-(3-indolyl)-propionic acid	ChEBI
alpha-Amino-beta-3-indolepropionic acid	ChEBI
beta-3-Indolylalanine	ChEBI
HTRP	ChEBI
Triptofano	ChEBI
Trp	ChEBI
Tryptophane	ChEBI
W	ChEBI
2-Amino-3-(1H-indol-3-yl)propanoate	Generator
a-Amino-b-(3-indolyl)-propionate	Generator
a-Amino-b-(3-indolyl)-propionic acid	Generator
alpha-Amino-beta-(3-indolyl)-propionate	Generator
Α-amino-β-(3-indolyl)-propionate	Generator
Α-amino-β-(3-indolyl)-propionic acid	Generator
a-Amino-b-3-indolepropionate	Generator
a-Amino-b-3-indolepropionic acid	Generator
alpha-Amino-beta-3-indolepropionate	Generator
Α-amino-β-3-indolepropionate	Generator
Α-amino-β-3-indolepropionic acid	Generator
b-3-Indolylalanine	Generator
Β-3-indolylalanine	Generator
(+-)-Tryptophan	HMDB
(+/-)-2-amino-3-(3-indolyl)propionic acid	HMDB
(+/-)-alpha-amino-3-indolepropionic acid	HMDB
DL-2-amino-3-Indolepropionic acid	HMDB
DL-3beta-Indolylalanine	HMDB
DL-alpha-amino-3-Indolepropionic acid	HMDB
DL-Tryptophan	HMDB
Racemic tryptophan	HMDB

Chemical Formula

C₁₁H₁₂N₂O₂

Average Molecular Weight

204.2252

Monoisotopic Molecular Weight

204.089877638

IUPAC Name

2-amino-3-(1H-indol-3-yl)propanoic acid

Traditional Name

tryptophan(.)

CAS Registry Number

54-12-6

SMILES

NC(CC1=CNC2=C1C=CC=C2)C(O)=O

InChI Identifier

InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)

InChI Key

QIVBCDIJIAJPQS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. Indolyl carboxylic acids and derivatives are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indolyl carboxylic acids and derivatives

Direct Parent

Indolyl carboxylic acids and derivatives

Alternative Parents

Substituents

Indolyl carboxylic acid derivative
Alpha-amino acid
Alpha-amino acid or derivatives
3-alkylindole
Indole
Aralkylamine
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Amino acid or derivatives
Amino acid
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Amine
Primary aliphatic amine
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Primary amine
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

alpha-amino acid (CHEBI:27897 )
aromatic amino acid (CHEBI:27897 )
aminoalkylindole (CHEBI:27897 )

Ontology

Not Available

Urine (HMDB: HMDB0030396)

Cellular substructure

Extracellular (HMDB: HMDB0030396)
Cytoplasm (HMDB: HMDB0030396)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030396)

Source

Endogenous

Endogenous (HMDB: HMDB0030396)

Plant

Plant (HMDB: HMDB0030396)
Cucurbitaceae (HMDB: HMDB0030396)

Exogenous

Food

Food (HMDB: HMDB0030396)

Herb and spice

Herb

Spice

Herb and spice mixture

Curry powder (FooDB: FOOD00678)

Anchovy (FooDB: FOOD00566)
Blue whiting (FooDB: FOOD00567)
Carp bream (FooDB: FOOD00568)
Clupeinae (Herring, Sardine, Sprat) (FooDB: FOOD00520)
Burbot (FooDB: FOOD00313)
Sturgeon (FooDB: FOOD00570)
Charr (FooDB: FOOD00571)
Gadus (Common cod) (FooDB: FOOD00515)
Common dab (FooDB: FOOD00574)
Spiny dogfish (FooDB: FOOD00575)
Anguilliformes (FooDB: FOOD00577)
Flatfish (FooDB: FOOD00535)
Garfish (FooDB: FOOD00579)
Haddock (FooDB: FOOD00374)
Gadiformes (FooDB: FOOD00580)
Atlantic halibut (FooDB: FOOD00516)
Greenland halibut/turbot (FooDB: FOOD00370)
Lake trout (FooDB: FOOD00582)
Lemon sole (FooDB: FOOD00583)
Common ling (FooDB: FOOD00397)
Lumpsucker (FooDB: FOOD00585)
Scombridae (Bonito, Mackerel, Tuna) (FooDB: FOOD00586)
Norway haddock (FooDB: FOOD00588)
Norway pout (FooDB: FOOD00590)
Perciformes (FooDB: FOOD00527)
Northern pike (FooDB: FOOD00431)
Pikeperch (FooDB: FOOD00595)
Pleuronectidae (Dab, Halibut, Plaice) (FooDB: FOOD00596)
Pollock (FooDB: FOOD00513)
Rainbow trout (FooDB: FOOD00444)
Pacific ocean perch (FooDB: FOOD00598)
Salmonidae (Salmon, Trout) (FooDB: FOOD00493)
Catfish (FooDB: FOOD00605)
Thunnus (FooDB: FOOD00607)
Turbot (FooDB: FOOD00364)
Whitefish (FooDB: FOOD00503)
Whiting (FooDB: FOOD00504)
Atlantic wolffish (FooDB: FOOD00296)

Crustacean

Fish product

Other fish product (FooDB: FOOD00665)

Amphibian

True frog (FooDB: FOOD00578)

Mollusk

Pinniped

True seal (FooDB: FOOD00600)

Seaweed

Kombu (FooDB: FOOD00602)
Agar (FooDB: FOOD00284)

Cetacean

Cetacea (Dolphin, Porpoise, Whale) (FooDB: FOOD00609)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Green grape (FooDB: FOOD00964)

Other fruit

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

Fruit product

Other fruit product (FooDB: FOOD00765)
Fruit preserve (FooDB: FOOD00660)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Mikan (FooDB: FOOD00932)

Beverage

Distilled beverage

Spirit (FooDB: FOOD00276)
Liquor (FooDB: FOOD00616)
Whisky (FooDB: FOOD00623)

Fermented beverage

Beer (FooDB: FOOD00268)
Grape wine (FooDB: FOOD00612)

Other beverage

Fortified wines

Sherry (FooDB: FOOD00632)
Vermouth (FooDB: FOOD00631)

Water

Water (FooDB: FOOD00664)

Alcoholic beverage

Other alcoholic beverage (FooDB: FOOD00278)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Cherry tomato (FooDB: FOOD00172)
Orange bell pepper (FooDB: FOOD00879)

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Green onion (FooDB: FOOD00963)

Other vegetable

Okra (FooDB: FOOD00420)

Stalk vegetable

Garden rhubarb (FooDB: FOOD00154)

Baby food

Baby food (FooDB: FOOD00668)

Animal origin

Swine

Domestic pig (FooDB: FOOD00536)

Bovine

Cattle (Beef, Veal) (FooDB: FOOD00495)

Poultry

Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Turkey (FooDB: FOOD00494)
Chicken (FooDB: FOOD00329)

Lagomorph

Mountain hare (FooDB: FOOD00581)
Rabbit (FooDB: FOOD00528)

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Leavened bread

Wheat bread (FooDB: FOOD00808)
Rye bread (FooDB: FOOD00809)

Cereal

Barley (FooDB: FOOD00088)
Common buckwheat (FooDB: FOOD00079)
Corn (FooDB: FOOD00205)
Millet (FooDB: FOOD00126)
Oat (FooDB: FOOD00022)
Rice (FooDB: FOOD00125)
Rye (FooDB: FOOD00169)
Wheat (FooDB: FOOD00561)
Hard wheat (FooDB: FOOD00242)
White bread (FooDB: FOOD00987)

Cereal product

Bread products

Other bread product (FooDB: FOOD00805)

Flat bread

Crisp bread (FooDB: FOOD00640)

Baking good

Sugar

Sugar (FooDB: FOOD00651)

Dressing

Salad dressing (FooDB: FOOD00645)

Condiment

Substitute

Sugar substitute (FooDB: FOOD00656)

Seasoning

Salt (FooDB: FOOD00647)

Sauce

Sauce (FooDB: FOOD00646)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Chickpea (FooDB: FOOD00047)
Common pea (FooDB: FOOD00141)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Miso (FooDB: FOOD00695)
Soy milk (FooDB: FOOD00736)
Soy sauce (FooDB: FOOD00694)
Tofu (FooDB: FOOD00696)

Unclassified food or beverage

Unclassified food or beverage (FooDB: FOOD00672)

Dish

Ground meat

Sausage (FooDB: FOOD00652)
Meatball (FooDB: FOOD00653)
Pate (FooDB: FOOD00655)
Cold cut (FooDB: FOOD00770)

Other dish

Dumpling (FooDB: FOOD00669)
Other dish (FooDB: FOOD00836)
Pizza (FooDB: FOOD00637)
Soup (FooDB: FOOD00670)

Fat and oil

Vegetable fat

Margarine-like spread (FooDB: FOOD00844)
Margarine (FooDB: FOOD00843)

Animal fat

Fish oil (FooDB: FOOD00990)

Milk and milk product

Other milk product

Butter (FooDB: FOOD00648)
Casein (FooDB: FOOD00659)
Whey (FooDB: FOOD00658)
Cream (FooDB: FOOD00650)
Dried milk (FooDB: FOOD00689)

Fermented milk product

Cheese (FooDB: FOOD00617)
Yogurt (FooDB: FOOD00620)
Ymer (FooDB: FOOD00638)

Pastry (FooDB: FOOD00641)
Gelatin dessert (FooDB: FOOD00725)

Frozen dessert

Ice cream (FooDB: FOOD00624)
Other frozen dessert (FooDB: FOOD00729)

Other confectionery

Spread

Chocolate spread (FooDB: FOOD00676)

Cocoa and cocoa product

Cocoa product

Coffee and coffee product

Coffee

Snack

Cracker (FooDB: FOOD00787)
Other snack food (FooDB: FOOD00639)

Egg

Eggs (FooDB: FOOD00619)

Tea

Exogenous (HMDB: HMDB0030396)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	293 °C	Not Available
Boiling Point	289.00 to 291.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.16 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	-1.05	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.36 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	-1.1	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	2.54	ChemAxon
pKa (Strongest Basic)	9.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	79.11 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	56.2 m³·mol⁻¹	ChemAxon
Polarizability	21.19 Å³	ChemAxon
Number of Rings	2	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]+	146.333	31661259
DarkChem	[M-H]-	145.105	31661259
DeepCCS	[M+H]+	137.362	30932474
DeepCCS	[M-H]-	134.448	30932474
DeepCCS	[M-2H]-	170.823	30932474
DeepCCS	[M+Na]+	146.361	30932474
AllCCS	[M+H]+	146.4	32859911
AllCCS	[M+H-H2O]+	142.3	32859911
AllCCS	[M+NH4]+	150.2	32859911
AllCCS	[M+Na]+	151.3	32859911
AllCCS	[M-H]-	146.7	32859911
AllCCS	[M+Na-2H]-	146.8	32859911
AllCCS	[M+HCOO]-	147.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.79 minutes	32390414
Predicted by Siyang on May 30, 2022	9.9697 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.52 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	279.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	761.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	286.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	87.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	169.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	105.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	275.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	263.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	686.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	660.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	247.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	794.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	204.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	220.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	531.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	392.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	287.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(??)-Tryptophan	NC(CC1=CNC2=C1C=CC=C2)C(O)=O	3488.2	Standard polar	33892256
(??)-Tryptophan	NC(CC1=CNC2=C1C=CC=C2)C(O)=O	2011.7	Standard non polar	33892256
(??)-Tryptophan	NC(CC1=CNC2=C1C=CC=C2)C(O)=O	2339.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(??)-Tryptophan,1TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CC1=C[NH]C2=CC=CC=C12	2175.5	Semi standard non polar	33892256
(??)-Tryptophan,1TMS,isomer #2	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O	2218.9	Semi standard non polar	33892256
(??)-Tryptophan,1TMS,isomer #3	C[Si](C)(C)N1C=C(CC(N)C(=O)O)C2=CC=CC=C21	2244.6	Semi standard non polar	33892256
(±)-Tryptophan,2TMS,isomer #1	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C	2175.4	Semi standard non polar	33892256
(±)-Tryptophan,2TMS,isomer #1	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C	2130.0	Standard non polar	33892256
(±)-Tryptophan,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12	2213.0	Semi standard non polar	33892256
(±)-Tryptophan,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12	2172.0	Standard non polar	33892256
(±)-Tryptophan,2TMS,isomer #3	C[Si](C)(C)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	2390.5	Semi standard non polar	33892256
(±)-Tryptophan,2TMS,isomer #3	C[Si](C)(C)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	2233.4	Standard non polar	33892256
(±)-Tryptophan,2TMS,isomer #4	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	2257.3	Semi standard non polar	33892256
(±)-Tryptophan,2TMS,isomer #4	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	2193.1	Standard non polar	33892256
(±)-Tryptophan,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	2384.3	Semi standard non polar	33892256
(±)-Tryptophan,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	2293.4	Standard non polar	33892256
(±)-Tryptophan,3TMS,isomer #2	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	2219.8	Semi standard non polar	33892256
(±)-Tryptophan,3TMS,isomer #2	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	2224.7	Standard non polar	33892256
(±)-Tryptophan,3TMS,isomer #3	C[Si](C)(C)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	2435.9	Semi standard non polar	33892256
(±)-Tryptophan,3TMS,isomer #3	C[Si](C)(C)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	2342.9	Standard non polar	33892256
(±)-Tryptophan,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	2452.2	Semi standard non polar	33892256
(±)-Tryptophan,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	2369.1	Standard non polar	33892256
(??)-Tryptophan,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=C[NH]C2=CC=CC=C12	2460.4	Semi standard non polar	33892256
(??)-Tryptophan,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O	2472.4	Semi standard non polar	33892256
(??)-Tryptophan,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C=C(CC(N)C(=O)O)C2=CC=CC=C21	2504.7	Semi standard non polar	33892256
(±)-Tryptophan,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	2675.5	Semi standard non polar	33892256
(±)-Tryptophan,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	2580.3	Standard non polar	33892256
(±)-Tryptophan,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	2686.2	Semi standard non polar	33892256
(±)-Tryptophan,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	2586.9	Standard non polar	33892256
(±)-Tryptophan,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	2880.6	Semi standard non polar	33892256
(±)-Tryptophan,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	2661.9	Standard non polar	33892256
(±)-Tryptophan,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	2724.1	Semi standard non polar	33892256
(±)-Tryptophan,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	2626.8	Standard non polar	33892256
(±)-Tryptophan,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3077.3	Semi standard non polar	33892256
(±)-Tryptophan,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2937.7	Standard non polar	33892256
(±)-Tryptophan,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	2849.8	Semi standard non polar	33892256
(±)-Tryptophan,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	2859.5	Standard non polar	33892256
(±)-Tryptophan,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3091.7	Semi standard non polar	33892256
(±)-Tryptophan,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	2936.2	Standard non polar	33892256
(±)-Tryptophan,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3270.9	Semi standard non polar	33892256
(±)-Tryptophan,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3140.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - (±)-Tryptophan GC-MS (2 TMS)	splash10-00lr-1940000000-7d24b93f0df6ee59c1cf	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - (±)-Tryptophan GC-MS (2 TMS)	splash10-0udi-0290000000-1a8228e2b523be1ae691	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - (±)-Tryptophan GC-EI-TOF (Non-derivatized)	splash10-0udi-0390000000-bf55780347500228fa0a	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - (±)-Tryptophan GC-EI-TOF (Non-derivatized)	splash10-0fsi-0930000000-a768dbcdd61c5ddfc7ff	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-Tryptophan GC-MS (Non-derivatized) - 70eV, Positive	splash10-057i-5900000000-19287f7752709aae95d9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-Tryptophan GC-MS (1 TMS) - 70eV, Positive	splash10-00e9-9560000000-6829a8b2a2096883999f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-Tryptophan GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-001i-2900000000-c6c45a933a953618aa8c	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - (±)-Tryptophan LC-ESI-ITFT , negative-QTOF	splash10-0udi-0290000000-177c39ffff7351ae58e7	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (±)-Tryptophan LC-ESI-ITFT , negative-QTOF	splash10-014i-0920000000-31f2bf06783a35cb177e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (±)-Tryptophan LC-ESI-ITFT , negative-QTOF	splash10-0zfr-0890000000-70571859405f22f7726d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (±)-Tryptophan LC-ESI-ITFT , negative-QTOF	splash10-0uxr-1960000000-4794df4619ca53da8a26	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (±)-Tryptophan LC-ESI-ITFT , negative-QTOF	splash10-0zfr-0790000000-71f96432b70be90e3e76	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (±)-Tryptophan LC-ESI-ITFT , negative-QTOF	splash10-0a4i-0900000000-678ef44eecd71f98f4bc	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (±)-Tryptophan LC-ESI-ITFT , negative-QTOF	splash10-014i-1910000000-3b90b4510b3064cd8257	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (±)-Tryptophan LC-ESI-ITFT , negative-QTOF	splash10-0udi-0090000000-30198ffd85182eef6dbb	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (±)-Tryptophan LC-ESI-ITFT , negative-QTOF	splash10-0udi-0190000000-2319c76338ccc72cea91	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (±)-Tryptophan LC-ESI-ITFT , negative-QTOF	splash10-0udi-0690000000-2d67e3b24d52541620df	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (±)-Tryptophan LC-ESI-ITFT , negative-QTOF	splash10-0udi-0390000000-32f53d15608910742122	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (±)-Tryptophan LC-ESI-ITFT , negative-QTOF	splash10-0gb9-1940000000-4d8b6d43d6dc47a0a53c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (±)-Tryptophan LC-ESI-ITFT , negative-QTOF	splash10-0udi-0090000000-672eea5be46683e01aa3	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (±)-Tryptophan LC-ESI-ITFT , negative-QTOF	splash10-0a4i-0900000000-b167000b756e70598ebb	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (±)-Tryptophan LC-ESI-ITFT , negative-QTOF	splash10-0udi-0290000000-f83d06a826ee6963c139	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (±)-Tryptophan LC-ESI-ITFT , negative-QTOF	splash10-0udi-0190000000-af6a41a358461c4944d5	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (±)-Tryptophan LC-ESI-ITFT , negative-QTOF	splash10-014i-1930000000-fe537846c01a00076d1b	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (±)-Tryptophan LC-ESI-ITFT , negative-QTOF	splash10-0uxr-1980000000-bc34bf853c58cd38c9ce	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (±)-Tryptophan LC-ESI-ITFT , negative-QTOF	splash10-0udi-0290000000-fff893c43aa27aebf582	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-Tryptophan 10V, Positive-QTOF	splash10-0a4i-0920000000-825129a9df3095f19bd0	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-Tryptophan 20V, Positive-QTOF	splash10-0a59-0900000000-142753592a64d1b21225	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-Tryptophan 40V, Positive-QTOF	splash10-001i-0900000000-4f3eacbba35070501781	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-Tryptophan 10V, Negative-QTOF	splash10-0udi-3490000000-de7027f417d1320c2b85	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-Tryptophan 20V, Negative-QTOF	splash10-00di-9830000000-415cd821aca8befd3e58	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-Tryptophan 40V, Negative-QTOF	splash10-00xr-9600000000-8e10a14ed0f3f1b8fb23	2015-05-27	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	34436864	details
Urine	Detected and Quantified	15.5307 +/- 5.778 umol/mmol creatinine	Children (1 - 13 years old)	Not Specified	Normal	Analysis of 30 no...	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected and Quantified	14.8138 +/- 6.3068 umol/mmol creatinine	Children (1 - 13 years old)	Not Specified	Eosinophilic esophagitis	Analysis of 30 no...	details
Urine	Detected and Quantified	11.3657 +/- 8.4904 umol/mmol creatinine	Children (1 - 13 years old)	Not Specified	Gastroesophageal reflux disease	Analysis of 30 no...	details

Associated Disorders and Diseases

Disease References

Eosinophilic esophagitis
Slae, M., Huynh, H., Wishart, D.S. (2014). Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work). NA.

Associated OMIM IDs

610247 (Eosinophilic esophagitis)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Tryptophan

METLIN ID

Not Available

PubChem Compound

1148

PDB ID

Not Available

ChEBI ID

27897

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1420411

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

BARENBOIM GM: [Brief-duration fluorescence of DLtryptophan in frozen solutions]. Biofizika. 1962;7:227-32. [PubMed:13864966 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for (±)-Tryptophan (HMDB0030396)

MOL for HMDB0030396 ((±)-Tryptophan)

3D MOL for HMDB0030396 ((±)-Tryptophan)

3D SDF for HMDB0030396 ((±)-Tryptophan)

3D-SDF for HMDB0030396 ((±)-Tryptophan)

PDB for HMDB0030396 ((±)-Tryptophan)

3D PDB for HMDB0030396 ((±)-Tryptophan)

SMILES for HMDB0030396 ((±)-Tryptophan)

INCHI for HMDB0030396 ((±)-Tryptophan)

Structure for HMDB0030396 ((±)-Tryptophan)

3D Structure for HMDB0030396 ((±)-Tryptophan)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra