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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:37:28 UTC

Update Date

2022-03-07 02:52:35 UTC

HMDB ID

HMDB0030533

Secondary Accession Numbers

HMDB30533

Metabolite Identification

Common Name

Alline

Description

Alline belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. Based on a literature review a small amount of articles have been published on Alline.

Structure

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


  Mrv0541 05061305192D          

 14 16  0  0  0  0            999 V2000
    0.3153    3.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1008    2.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3402    2.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2973    1.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7762    3.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2507    1.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5739    2.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7333    2.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9727    3.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6381    3.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085    2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2959    3.7260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8133    3.2118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1788    1.6691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
  9  8  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  1  1  0  0  0  0
 13  7  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030533

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1CCC2(O)C1NC1=CC=CC=C21

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N2O/c1-13-7-6-11(14)8-4-2-3-5-9(8)12-10(11)13/h2-5,10,12,14H,6-7H2,1H3

> <INCHI_KEY>
CBQYNPHHHJTCJS-UHFFFAOYSA-N

> <FORMULA>
C11H14N2O

> <MOLECULAR_WEIGHT>
190.2417

> <EXACT_MASS>
190.11061308

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.59861205629609

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-3a-ol

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
0.7236424046666671

> <ALOGPS_LOGS>
-0.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.689232761533868

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.075291792481

> <JCHEM_PKA_STRONGEST_BASIC>
6.382744350774536

> <JCHEM_POLAR_SURFACE_AREA>
35.5

> <JCHEM_REFRACTIVITY>
56.311600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.18e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl-2H,3H,8H,8aH-pyrrolo[2,3-b]indol-3a-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.589   7.223   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.655   3.827   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.102   5.301   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.155   3.477   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.049   6.425   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.335   3.641   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.071   4.522   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.102   4.601   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.549   6.075   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.058   6.026   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.563   4.571   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       4.286   6.955   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       1.518   5.995   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0       4.067   3.116   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    8                                                       
CONECT    5    3    9                                                       
CONECT    6    7   11                                                       
CONECT    7    6   13                                                       
CONECT    8    4    9   11                                                  
CONECT    9    5    8   12                                                  
CONECT   10   11   12   13                                                  
CONECT   11    6    8   10   14                                             
CONECT   12    9   10                                                       
CONECT   13    1    7   10                                                  
CONECT   14   11                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   32    0
END

COMPND    HMDB0030533
HETATM    1  C1  UNL     1      -2.824  -1.266   0.137  1.00  0.00           C  
HETATM    2  N1  UNL     1      -2.303  -0.031  -0.379  1.00  0.00           N  
HETATM    3  C2  UNL     1      -2.398   1.061   0.545  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.977   1.106   1.128  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.185   1.008  -0.158  1.00  0.00           C  
HETATM    6  O1  UNL     1      -0.260   2.206  -0.821  1.00  0.00           O  
HETATM    7  C5  UNL     1       1.161   0.471   0.010  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.375   1.040   0.309  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.542   0.289   0.414  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.487  -1.063   0.214  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.279  -1.645  -0.086  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.102  -0.892  -0.192  1.00  0.00           C  
HETATM   13  N2  UNL     1      -0.238  -1.260  -0.484  1.00  0.00           N  
HETATM   14  C11 UNL     1      -0.978  -0.095  -0.876  1.00  0.00           C  
HETATM   15  H1  UNL     1      -3.789  -1.054   0.648  1.00  0.00           H  
HETATM   16  H2  UNL     1      -2.146  -1.797   0.811  1.00  0.00           H  
HETATM   17  H3  UNL     1      -3.044  -1.935  -0.717  1.00  0.00           H  
HETATM   18  H4  UNL     1      -3.152   0.923   1.330  1.00  0.00           H  
HETATM   19  H5  UNL     1      -2.514   2.018  -0.015  1.00  0.00           H  
HETATM   20  H6  UNL     1      -0.836   0.243   1.793  1.00  0.00           H  
HETATM   21  H7  UNL     1      -0.839   2.080   1.640  1.00  0.00           H  
HETATM   22  H8  UNL     1       0.392   2.308  -1.557  1.00  0.00           H  
HETATM   23  H9  UNL     1       2.417   2.096   0.465  1.00  0.00           H  
HETATM   24  H10 UNL     1       4.502   0.732   0.649  1.00  0.00           H  
HETATM   25  H11 UNL     1       4.405  -1.666   0.294  1.00  0.00           H  
HETATM   26  H12 UNL     1       2.261  -2.721  -0.240  1.00  0.00           H  
HETATM   27  H13 UNL     1      -0.571  -2.246  -0.406  1.00  0.00           H  
HETATM   28  H14 UNL     1      -0.871   0.090  -1.959  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   14
CONECT    3    4   18   19
CONECT    4    5   20   21
CONECT    5    6    7   14
CONECT    6   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   12   13
CONECT   13   14   27
CONECT   14   28
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2,3,8,8a-Tetrahydro-1-methylpyrrolo[2,3-b]indol-3a(1H)-ol, 9ci	HMDB

Chemical Formula

C₁₁H₁₄N₂O

Average Molecular Weight

190.2417

Monoisotopic Molecular Weight

190.11061308

IUPAC Name

1-methyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-3a-ol

Traditional Name

1-methyl-2H,3H,8H,8aH-pyrrolo[2,3-b]indol-3a-ol

CAS Registry Number

101053-34-3

SMILES

CN1CCC2(O)C1NC1=CC=CC=C21

InChI Identifier

InChI=1S/C11H14N2O/c1-13-7-6-11(14)8-4-2-3-5-9(8)12-10(11)13/h2-5,10,12,14H,6-7H2,1H3

InChI Key

CBQYNPHHHJTCJS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyrroloindoles

Direct Parent

Pyrroloindoles

Alternative Parents

Substituents

Pyrroloindole
Indole
Dihydroindole
Secondary aliphatic/aromatic amine
Benzenoid
N-alkylpyrrolidine
Pyrrole
Pyrrolidine
Tertiary alcohol
Azacycle
Secondary amine
Hydrocarbon derivative
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Alcohol
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030533)
Cytoplasm (HMDB: HMDB0030533)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030533)

Source

Endogenous

Endogenous (HMDB: HMDB0030533)

Plant

Plant (HMDB: HMDB0030533)

Exogenous

Food

Food (HMDB: HMDB0030533)

Herb and spice

Herb

Welsh onion (FooDB: FOOD00241)

Vegetable

Onion-family vegetable

Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	91 - 92 °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	41.8 g/L	ALOGPS
logP	1.08	ALOGPS
logP	0.72	ChemAxon
logS	-0.66	ALOGPS
pKa (Strongest Acidic)	13.08	ChemAxon
pKa (Strongest Basic)	6.38	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	35.5 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	56.31 m³·mol⁻¹	ChemAxon
Polarizability	20.6 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	143.891	31661259
DarkChem	[M-H]-	140.452	31661259
DeepCCS	[M-2H]-	165.534	30932474
DeepCCS	[M+Na]+	141.074	30932474
AllCCS	[M+H]+	141.5	32859911
AllCCS	[M+H-H2O]+	137.1	32859911
AllCCS	[M+NH4]+	145.6	32859911
AllCCS	[M+Na]+	146.8	32859911
AllCCS	[M-H]-	146.0	32859911
AllCCS	[M+Na-2H]-	146.1	32859911
AllCCS	[M+HCOO]-	146.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Alline	CN1CCC2(O)C1NC1=CC=CC=C21	2788.1	Standard polar	33892256
Alline	CN1CCC2(O)C1NC1=CC=CC=C21	1687.6	Standard non polar	33892256
Alline	CN1CCC2(O)C1NC1=CC=CC=C21	1746.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Alline,1TMS,isomer #1	CN1CCC2(O[Si](C)(C)C)C3=CC=CC=C3NC12	1779.0	Semi standard non polar	33892256
Alline,1TMS,isomer #2	CN1CCC2(O)C3=CC=CC=C3N([Si](C)(C)C)C12	1753.2	Semi standard non polar	33892256
Alline,2TMS,isomer #1	CN1CCC2(O[Si](C)(C)C)C3=CC=CC=C3N([Si](C)(C)C)C12	1816.9	Semi standard non polar	33892256
Alline,2TMS,isomer #1	CN1CCC2(O[Si](C)(C)C)C3=CC=CC=C3N([Si](C)(C)C)C12	1829.6	Standard non polar	33892256
Alline,1TBDMS,isomer #1	CN1CCC2(O[Si](C)(C)C(C)(C)C)C3=CC=CC=C3NC12	2017.2	Semi standard non polar	33892256
Alline,1TBDMS,isomer #2	CN1CCC2(O)C3=CC=CC=C3N([Si](C)(C)C(C)(C)C)C12	1989.0	Semi standard non polar	33892256
Alline,2TBDMS,isomer #1	CN1CCC2(O[Si](C)(C)C(C)(C)C)C3=CC=CC=C3N([Si](C)(C)C(C)(C)C)C12	2266.7	Semi standard non polar	33892256
Alline,2TBDMS,isomer #1	CN1CCC2(O[Si](C)(C)C(C)(C)C)C3=CC=CC=C3N([Si](C)(C)C(C)(C)C)C12	2332.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Alline GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-1900000000-6e4fb13e25e7b8ed9f68	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alline GC-MS (1 TMS) - 70eV, Positive	splash10-0fka-4390000000-fc56f79f719dfd70a158	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alline 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 - Alline 10V, Positive-QTOF	splash10-0006-0900000000-8353acfb65b4f67746c5	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alline 20V, Positive-QTOF	splash10-0006-9800000000-89552b7f2e067678396c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alline 40V, Positive-QTOF	splash10-00kf-8900000000-4798d37167062d92eaae	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alline 10V, Negative-QTOF	splash10-000i-0900000000-652570e5e90713915966	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alline 20V, Negative-QTOF	splash10-000i-1900000000-f3adaaa8a931fe5e4baa	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alline 40V, Negative-QTOF	splash10-000x-9800000000-d2d7976844e86b097820	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alline 10V, Negative-QTOF	splash10-000i-0900000000-737a601f9d97628ca508	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alline 20V, Negative-QTOF	splash10-000i-0900000000-737a601f9d97628ca508	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alline 40V, Negative-QTOF	splash10-001l-3900000000-ef3005677d2e4deece72	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alline 10V, Positive-QTOF	splash10-0006-0900000000-478c29bdf6674a2ea905	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alline 20V, Positive-QTOF	splash10-0006-0900000000-031312a835b0096816e8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alline 40V, Positive-QTOF	splash10-01sl-9800000000-94998b692882cb2ce94c	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

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

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

FDB002406

KNApSAcK ID

C00055367

Chemspider ID

35013222

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73124019

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Alline (HMDB0030533)

MOL for HMDB0030533 (Alline)

3D MOL for HMDB0030533 (Alline)

3D SDF for HMDB0030533 (Alline)

3D-SDF for HMDB0030533 (Alline)

PDB for HMDB0030533 (Alline)

3D PDB for HMDB0030533 (Alline)

SMILES for HMDB0030533 (Alline)

INCHI for HMDB0030533 (Alline)

Structure for HMDB0030533 (Alline)

3D Structure for HMDB0030533 (Alline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra