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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:07:42 UTC

Update Date

2022-03-07 02:57:01 UTC

HMDB ID

HMDB0041440

Secondary Accession Numbers

HMDB41440

Metabolite Identification

Common Name

Laccarin

Description

Laccarin belongs to the class of organic compounds known as pyrrolopyridines. Pyrrolopyridines are compounds containing a pyrrolopyridine moiety, which consists of a pyrrole ring fused to a pyridine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center. Laccarin has been detected, but not quantified in, a few different foods, such as common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make laccarin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Laccarin.

Structure

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

  Mrv0541 02241215002D          

 14 15  0  0  0  0            999 V2000
   -1.7621    0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7621   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0471   -0.6180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3321   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4517   -0.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7074   -1.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1560   -1.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0471    1.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0471    1.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3321    0.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4517    0.8750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371    0.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7621    0.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5146   -1.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  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 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041440

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCNC2=C(C(C)=O)C(=O)NC12

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N2O2/c1-5-3-4-11-9-7(6(2)13)10(14)12-8(5)9/h5,8,11H,3-4H2,1-2H3,(H,12,14)

> <INCHI_KEY>
DAMBAJDWLIFTNW-UHFFFAOYSA-N

> <FORMULA>
C10H14N2O2

> <MOLECULAR_WEIGHT>
194.2304

> <EXACT_MASS>
194.105527702

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.22732551027181

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-acetyl-7-methyl-1H,2H,4H,5H,6H,7H,7aH-pyrrolo[3,2-b]pyridin-2-one

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
-0.5539197909999993

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.1054967891592

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.193393859476163

> <JCHEM_PKA_STRONGEST_BASIC>
0.692421232924692

> <JCHEM_POLAR_SURFACE_AREA>
58.199999999999996

> <JCHEM_REFRACTIVITY>
52.8298

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-acetyl-7-methyl-1H,4H,5H,6H,7H,7aH-pyrrolo[3,2-b]pyridin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -3.289   1.156   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.289  -0.384   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -1.955  -1.154   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -0.620  -0.384   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.843  -0.858   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.320  -2.322   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.291  -3.466   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.955   3.466   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.955   1.926   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.620   1.159   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       0.843   1.633   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       1.749   0.389   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.289   0.389   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       2.827  -2.642   0.000  0.00  0.00           O+0
CONECT    1    2    9                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6   12                                                  
CONECT    6    5    7   14                                                  
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    1    8   10                                                  
CONECT   10    4    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12    5   11   13                                                  
CONECT   13   12                                                            
CONECT   14    6                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

COMPND    HMDB0041440
HETATM    1  C1  UNL     1       3.322  -1.405  -0.589  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.040   0.023  -0.348  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.029   0.823  -0.492  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.725   0.563   0.036  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.594  -0.072   0.240  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.259  -1.448   0.162  1.00  0.00           N  
HETATM    7  C5  UNL     1      -1.089  -1.839  -0.139  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.971  -0.774  -0.680  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.739   0.617  -0.209  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.913   1.144   0.601  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.516   0.812   0.633  1.00  0.00           C  
HETATM   12  N2  UNL     1       0.070   2.121   0.555  1.00  0.00           N  
HETATM   13  C10 UNL     1       1.448   1.987   0.227  1.00  0.00           C  
HETATM   14  O2  UNL     1       2.315   2.897   0.111  1.00  0.00           O  
HETATM   15  H1  UNL     1       4.380  -1.492  -0.947  1.00  0.00           H  
HETATM   16  H2  UNL     1       2.622  -1.854  -1.323  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.316  -1.919   0.396  1.00  0.00           H  
HETATM   18  H4  UNL     1       0.977  -2.154   0.320  1.00  0.00           H  
HETATM   19  H5  UNL     1      -1.011  -2.683  -0.878  1.00  0.00           H  
HETATM   20  H6  UNL     1      -1.504  -2.306   0.781  1.00  0.00           H  
HETATM   21  H7  UNL     1      -1.936  -0.812  -1.791  1.00  0.00           H  
HETATM   22  H8  UNL     1      -3.028  -1.046  -0.423  1.00  0.00           H  
HETATM   23  H9  UNL     1      -1.640   1.304  -1.078  1.00  0.00           H  
HETATM   24  H10 UNL     1      -2.984   0.597   1.557  1.00  0.00           H  
HETATM   25  H11 UNL     1      -2.690   2.211   0.838  1.00  0.00           H  
HETATM   26  H12 UNL     1      -3.858   1.121   0.025  1.00  0.00           H  
HETATM   27  H13 UNL     1      -0.787   0.557   1.703  1.00  0.00           H  
HETATM   28  H14 UNL     1      -0.431   3.028   0.713  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    3    4
CONECT    4    5    5   13
CONECT    5    6   11
CONECT    6    7   18
CONECT    7    8   19   20
CONECT    8    9   21   22
CONECT    9   10   11   23
CONECT   10   24   25   26
CONECT   11   12   27
CONECT   12   13   28
CONECT   13   14   14
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₀H₁₄N₂O₂

Average Molecular Weight

194.2304

Monoisotopic Molecular Weight

194.105527702

IUPAC Name

3-acetyl-7-methyl-1H,2H,4H,5H,6H,7H,7aH-pyrrolo[3,2-b]pyridin-2-one

Traditional Name

3-acetyl-7-methyl-1H,4H,5H,6H,7H,7aH-pyrrolo[3,2-b]pyridin-2-one

CAS Registry Number

175669-28-0

SMILES

CC1CCNC2=C(C(C)=O)C(=O)NC12

InChI Identifier

InChI=1S/C10H14N2O2/c1-5-3-4-11-9-7(6(2)13)10(14)12-8(5)9/h5,8,11H,3-4H2,1-2H3,(H,12,14)

InChI Key

DAMBAJDWLIFTNW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrrolopyridines. Pyrrolopyridines are compounds containing a pyrrolopyridine moiety, which consists of a pyrrole ring fused to a pyridine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrrolopyridines

Sub Class

Not Available

Direct Parent

Pyrrolopyridines

Alternative Parents

Substituents

Pyrrolopyridine
Piperidine
Pyridine
Pyrroline
Vinylogous amide
Amino acid or derivatives
Secondary carboxylic acid amide
Carboxamide group
Ketone
Lactam
Azacycle
Secondary amine
Carboxylic acid derivative
Secondary aliphatic amine
Enamine
Organic oxide
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Carbonyl group
Amine
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.99 g/L	ALOGPS
logP	0.18	ALOGPS
logP	-0.55	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	12.19	ChemAxon
pKa (Strongest Basic)	0.69	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.2 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	52.83 m³·mol⁻¹	ChemAxon
Polarizability	20.23 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]+	145.785	31661259
DarkChem	[M-H]-	141.388	31661259
DeepCCS	[M-2H]-	177.383	30932474
DeepCCS	[M+Na]+	152.922	30932474
AllCCS	[M+H]+	141.6	32859911
AllCCS	[M+H-H2O]+	137.4	32859911
AllCCS	[M+NH4]+	145.6	32859911
AllCCS	[M+Na]+	146.8	32859911
AllCCS	[M-H]-	144.9	32859911
AllCCS	[M+Na-2H]-	145.3	32859911
AllCCS	[M+HCOO]-	145.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Laccarin	CC1CCNC2=C(C(C)=O)C(=O)NC12	2955.1	Standard polar	33892256
Laccarin	CC1CCNC2=C(C(C)=O)C(=O)NC12	1842.1	Standard non polar	33892256
Laccarin	CC1CCNC2=C(C(C)=O)C(=O)NC12	2004.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Laccarin,1TMS,isomer #1	C=C(O[Si](C)(C)C)C1=C2NCCC(C)C2NC1=O	2010.0	Semi standard non polar	33892256
Laccarin,1TMS,isomer #1	C=C(O[Si](C)(C)C)C1=C2NCCC(C)C2NC1=O	1796.1	Standard non polar	33892256
Laccarin,1TMS,isomer #2	CC(=O)C1=C2C(NC1=O)C(C)CCN2[Si](C)(C)C	1958.4	Semi standard non polar	33892256
Laccarin,1TMS,isomer #2	CC(=O)C1=C2C(NC1=O)C(C)CCN2[Si](C)(C)C	1838.7	Standard non polar	33892256
Laccarin,1TMS,isomer #3	CC(=O)C1=C2NCCC(C)C2N([Si](C)(C)C)C1=O	1821.1	Semi standard non polar	33892256
Laccarin,1TMS,isomer #3	CC(=O)C1=C2NCCC(C)C2N([Si](C)(C)C)C1=O	1735.7	Standard non polar	33892256
Laccarin,2TMS,isomer #1	C=C(O[Si](C)(C)C)C1=C2C(NC1=O)C(C)CCN2[Si](C)(C)C	2092.9	Semi standard non polar	33892256
Laccarin,2TMS,isomer #1	C=C(O[Si](C)(C)C)C1=C2C(NC1=O)C(C)CCN2[Si](C)(C)C	1937.6	Standard non polar	33892256
Laccarin,2TMS,isomer #2	C=C(O[Si](C)(C)C)C1=C2NCCC(C)C2N([Si](C)(C)C)C1=O	1941.7	Semi standard non polar	33892256
Laccarin,2TMS,isomer #2	C=C(O[Si](C)(C)C)C1=C2NCCC(C)C2N([Si](C)(C)C)C1=O	1877.9	Standard non polar	33892256
Laccarin,2TMS,isomer #3	CC(=O)C1=C2C(C(C)CCN2[Si](C)(C)C)N([Si](C)(C)C)C1=O	1882.8	Semi standard non polar	33892256
Laccarin,2TMS,isomer #3	CC(=O)C1=C2C(C(C)CCN2[Si](C)(C)C)N([Si](C)(C)C)C1=O	1890.0	Standard non polar	33892256
Laccarin,3TMS,isomer #1	C=C(O[Si](C)(C)C)C1=C2C(C(C)CCN2[Si](C)(C)C)N([Si](C)(C)C)C1=O	2010.8	Semi standard non polar	33892256
Laccarin,3TMS,isomer #1	C=C(O[Si](C)(C)C)C1=C2C(C(C)CCN2[Si](C)(C)C)N([Si](C)(C)C)C1=O	1988.4	Standard non polar	33892256
Laccarin,1TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C1=C2NCCC(C)C2NC1=O	2223.2	Semi standard non polar	33892256
Laccarin,1TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C1=C2NCCC(C)C2NC1=O	2035.5	Standard non polar	33892256
Laccarin,1TBDMS,isomer #2	CC(=O)C1=C2C(NC1=O)C(C)CCN2[Si](C)(C)C(C)(C)C	2172.6	Semi standard non polar	33892256
Laccarin,1TBDMS,isomer #2	CC(=O)C1=C2C(NC1=O)C(C)CCN2[Si](C)(C)C(C)(C)C	2055.9	Standard non polar	33892256
Laccarin,1TBDMS,isomer #3	CC(=O)C1=C2NCCC(C)C2N([Si](C)(C)C(C)(C)C)C1=O	2062.2	Semi standard non polar	33892256
Laccarin,1TBDMS,isomer #3	CC(=O)C1=C2NCCC(C)C2N([Si](C)(C)C(C)(C)C)C1=O	1973.6	Standard non polar	33892256
Laccarin,2TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C1=C2C(NC1=O)C(C)CCN2[Si](C)(C)C(C)(C)C	2491.9	Semi standard non polar	33892256
Laccarin,2TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C1=C2C(NC1=O)C(C)CCN2[Si](C)(C)C(C)(C)C	2328.9	Standard non polar	33892256
Laccarin,2TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C1=C2NCCC(C)C2N([Si](C)(C)C(C)(C)C)C1=O	2365.4	Semi standard non polar	33892256
Laccarin,2TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C1=C2NCCC(C)C2N([Si](C)(C)C(C)(C)C)C1=O	2279.2	Standard non polar	33892256
Laccarin,2TBDMS,isomer #3	CC(=O)C1=C2C(C(C)CCN2[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O	2300.7	Semi standard non polar	33892256
Laccarin,2TBDMS,isomer #3	CC(=O)C1=C2C(C(C)CCN2[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O	2291.2	Standard non polar	33892256
Laccarin,3TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C1=C2C(C(C)CCN2[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O	2601.1	Semi standard non polar	33892256
Laccarin,3TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C1=C2C(C(C)CCN2[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O	2524.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Laccarin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0296-3900000000-b8b1c4f15c372966eb3c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Laccarin 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 - Laccarin 10V, Positive-QTOF	splash10-0002-0900000000-0d32a098c82b5add817f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Laccarin 20V, Positive-QTOF	splash10-0udj-0900000000-f3a37b2b69bf3d7c51a5	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Laccarin 40V, Positive-QTOF	splash10-05mo-9600000000-788b6ba64a925ab29ea4	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Laccarin 10V, Negative-QTOF	splash10-0udl-0900000000-131902d2fe274fc4e2fc	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Laccarin 20V, Negative-QTOF	splash10-0udi-2900000000-25acaa9e00e5f329606f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Laccarin 40V, Negative-QTOF	splash10-000i-2900000000-a6f2d6244ac954184dc0	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Laccarin 10V, Negative-QTOF	splash10-0006-0900000000-a403fa4aa2b3b838a282	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Laccarin 20V, Negative-QTOF	splash10-0006-0900000000-ab362df3243a309c0d6e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Laccarin 40V, Negative-QTOF	splash10-0006-4900000000-01de7c77ce2125c64c99	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Laccarin 10V, Positive-QTOF	splash10-0002-0900000000-b0c0916f72d8080bf1f2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Laccarin 20V, Positive-QTOF	splash10-0002-0900000000-bbade47fc092a1ae8169	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Laccarin 40V, Positive-QTOF	splash10-00l6-9400000000-2bb4cbbb8c84e15cac55	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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

FDB021391

KNApSAcK ID

C00054937

Chemspider ID

24604766

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25263054

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 Laccarin (HMDB0041440)

MOL for HMDB0041440 (Laccarin)

3D MOL for HMDB0041440 (Laccarin)

3D SDF for HMDB0041440 (Laccarin)

3D-SDF for HMDB0041440 (Laccarin)

PDB for HMDB0041440 (Laccarin)

3D PDB for HMDB0041440 (Laccarin)

SMILES for HMDB0041440 (Laccarin)

INCHI for HMDB0041440 (Laccarin)

Structure for HMDB0041440 (Laccarin)

3D Structure for HMDB0041440 (Laccarin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra