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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:23:27 UTC

Update Date

2021-09-26 23:08:01 UTC

HMDB ID

HMDB0254199

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Lumichrome

Description

Lumichrome belongs to the class of organic compounds known as flavins. Flavins are compounds containing a flavin (7,8-dimethyl-benzo[g]pteridine-2,4-dione) moiety, with a structure characterized by an isoalloaxzine tricyclic ring. Lumichrome is an extremely weak basic (essentially neutral) compound (based on its pKa). A compound showing blue fluorescence, formed by a photolysis of riboflavin in acid or neutral solution. This compound has been identified in human blood as reported by (PMID: 31557052 ). Lumichrome is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Lumichrome is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

LUM
  Mrv0541 02231217372D          

 18 20  0  0  0  0            999 V2000
    2.1222    0.8300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8367    0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4078    0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5512    0.8300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8367   -0.4075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1222   -0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1222   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4078   -0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6933   -0.8200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0212   -0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7356   -0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0212    0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4501   -0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1646   -0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4501    0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1646    0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7356    0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6933    0.8300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  8  2  0  0  0  0
  3 18  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 17  1  0  0  0  0
 12 18  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254199

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC2=NC3=C(N=C2C=C1C)C(=O)NC(=O)N3

> <INCHI_IDENTIFIER>
InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18)

> <INCHI_KEY>
ZJTJUVIJVLLGSP-UHFFFAOYSA-N

> <FORMULA>
C12H10N4O2

> <MOLECULAR_WEIGHT>
242.2334

> <EXACT_MASS>
242.080375584

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
24.36880291931815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7,8-dimethyl-1H,2H,3H,4H-benzo[g]pteridine-2,4-dione

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
2.7299307660000003

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.543640307840278

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.851282481391934

> <JCHEM_PKA_STRONGEST_BASIC>
-0.1542010136333284

> <JCHEM_POLAR_SURFACE_AREA>
83.98

> <JCHEM_REFRACTIVITY>
65.1924

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lumichrome

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: LUM                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  N   UNK     0       3.961   1.549   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       5.295   0.779   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.628   0.779   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.629   1.549   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       5.295  -0.761   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       3.961  -1.531   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.961  -3.071   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.628  -0.761   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.294  -1.531   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -0.040  -0.761   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.373  -1.531   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.040   0.779   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.707  -0.761   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.041  -1.531   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.707   0.779   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.041   1.549   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.373   1.549   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       1.294   1.549   0.000  0.00  0.00           N+0
CONECT    1    2    3                                                       
CONECT    2    1    4    5                                                  
CONECT    3    1    8   18                                                  
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    3    6    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10   13                                                       
CONECT   12   10   17   18                                                  
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   12   15                                                       
CONECT   18    3   12                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   40    0
END

COMPND    HMDB0254199
HETATM    1  C1  UNL     1      -3.793  -1.217  -0.139  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.457  -0.576  -0.082  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.282  -1.320  -0.161  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.044  -0.708  -0.106  1.00  0.00           C  
HETATM    5  N1  UNL     1       1.092  -1.445  -0.184  1.00  0.00           N  
HETATM    6  C5  UNL     1       2.285  -0.828  -0.128  1.00  0.00           C  
HETATM    7  N2  UNL     1       3.454  -1.512  -0.201  1.00  0.00           N  
HETATM    8  C6  UNL     1       4.653  -0.875  -0.143  1.00  0.00           C  
HETATM    9  O1  UNL     1       5.719  -1.540  -0.214  1.00  0.00           O  
HETATM   10  N3  UNL     1       4.714   0.459  -0.012  1.00  0.00           N  
HETATM   11  C7  UNL     1       3.565   1.153   0.061  1.00  0.00           C  
HETATM   12  O2  UNL     1       3.598   2.407   0.185  1.00  0.00           O  
HETATM   13  C8  UNL     1       2.320   0.540   0.006  1.00  0.00           C  
HETATM   14  N4  UNL     1       1.204   1.286   0.085  1.00  0.00           N  
HETATM   15  C9  UNL     1       0.000   0.664   0.029  1.00  0.00           C  
HETATM   16  C10 UNL     1      -1.169   1.391   0.106  1.00  0.00           C  
HETATM   17  C11 UNL     1      -2.413   0.796   0.053  1.00  0.00           C  
HETATM   18  C12 UNL     1      -3.676   1.575   0.135  1.00  0.00           C  
HETATM   19  H1  UNL     1      -4.268  -1.119   0.881  1.00  0.00           H  
HETATM   20  H2  UNL     1      -3.749  -2.285  -0.352  1.00  0.00           H  
HETATM   21  H3  UNL     1      -4.438  -0.630  -0.818  1.00  0.00           H  
HETATM   22  H4  UNL     1      -1.340  -2.392  -0.266  1.00  0.00           H  
HETATM   23  H5  UNL     1       3.456  -2.552  -0.303  1.00  0.00           H  
HETATM   24  H6  UNL     1       5.646   0.936   0.031  1.00  0.00           H  
HETATM   25  H7  UNL     1      -1.144   2.457   0.211  1.00  0.00           H  
HETATM   26  H8  UNL     1      -3.923   1.922  -0.881  1.00  0.00           H  
HETATM   27  H9  UNL     1      -3.512   2.458   0.789  1.00  0.00           H  
HETATM   28  H10 UNL     1      -4.498   0.954   0.532  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3    3   17
CONECT    3    4   22
CONECT    4    5    5   15
CONECT    5    6
CONECT    6    7   13   13
CONECT    7    8   23
CONECT    8    9    9   10
CONECT   10   11   24
CONECT   11   12   12   13
CONECT   13   14
CONECT   14   15   15
CONECT   15   16
CONECT   16   17   17   25
CONECT   17   18
CONECT   18   26   27   28
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7,8-Dimethylalloxazine	ChEBI

Chemical Formula

C₁₂H₁₀N₄O₂

Average Molecular Weight

242.2334

Monoisotopic Molecular Weight

242.080375584

IUPAC Name

7,8-dimethyl-1H,2H,3H,4H-benzo[g]pteridine-2,4-dione

Traditional Name

lumichrome

CAS Registry Number

Not Available

SMILES

CC1=CC2=NC3=C(N=C2C=C1C)C(=O)NC(=O)N3

InChI Identifier

InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18)

InChI Key

ZJTJUVIJVLLGSP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavins. Flavins are compounds containing a flavin (7,8-dimethyl-benzo[g]pteridine-2,4-dione) moiety, with a structure characterized by an isoalloaxzine tricyclic ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pteridines and derivatives

Sub Class

Alloxazines and isoalloxazines

Direct Parent

Flavins

Alternative Parents

Substituents

Flavin
Diazanaphthalene
Quinoxaline
Pyrimidone
Pyrazine
Pyrimidine
Benzenoid
Vinylogous amide
Heteroaromatic compound
Lactam
Urea
Azacycle
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

7,8-dimethylbenzo[g]pteridine-2,4-dione (CHEBI:37323 )
a small molecule (CPD-605 )

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
logP	1.18	ALOGPS
logP	2.73	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	8.85	ChemAxon
pKa (Strongest Basic)	-0.15	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.98 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	65.19 m³·mol⁻¹	ChemAxon
Polarizability	24.37 Å³	ChemAxon
Number of Rings	3	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
DeepCCS	[M+H]+	158.439	30932474
DeepCCS	[M-H]-	156.081	30932474
DeepCCS	[M-2H]-	189.125	30932474
DeepCCS	[M+Na]+	164.532	30932474
AllCCS	[M+H]+	153.7	32859911
AllCCS	[M+H-H2O]+	149.8	32859911
AllCCS	[M+NH4]+	157.3	32859911
AllCCS	[M+Na]+	158.4	32859911
AllCCS	[M-H]-	156.6	32859911
AllCCS	[M+Na-2H]-	156.0	32859911
AllCCS	[M+HCOO]-	155.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lumichrome	CC1=CC2=NC3=C(N=C2C=C1C)C(=O)NC(=O)N3	3206.9	Standard polar	33892256
Lumichrome	CC1=CC2=NC3=C(N=C2C=C1C)C(=O)NC(=O)N3	2393.7	Standard non polar	33892256
Lumichrome	CC1=CC2=NC3=C(N=C2C=C1C)C(=O)NC(=O)N3	2950.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lumichrome,1TMS,isomer #1	CC1=CC2=NC3=C(N=C2C=C1C)C(=O)N([Si](C)(C)C)C(=O)[NH]3	2741.4	Semi standard non polar	33892256
Lumichrome,1TMS,isomer #1	CC1=CC2=NC3=C(N=C2C=C1C)C(=O)N([Si](C)(C)C)C(=O)[NH]3	2707.3	Standard non polar	33892256
Lumichrome,1TMS,isomer #1	CC1=CC2=NC3=C(N=C2C=C1C)C(=O)N([Si](C)(C)C)C(=O)[NH]3	3467.2	Standard polar	33892256
Lumichrome,1TMS,isomer #2	CC1=CC2=NC3=C(N=C2C=C1C)N([Si](C)(C)C)C(=O)[NH]C3=O	2726.6	Semi standard non polar	33892256
Lumichrome,1TMS,isomer #2	CC1=CC2=NC3=C(N=C2C=C1C)N([Si](C)(C)C)C(=O)[NH]C3=O	2640.2	Standard non polar	33892256
Lumichrome,1TMS,isomer #2	CC1=CC2=NC3=C(N=C2C=C1C)N([Si](C)(C)C)C(=O)[NH]C3=O	3484.9	Standard polar	33892256
Lumichrome,2TMS,isomer #1	CC1=CC2=NC3=C(N=C2C=C1C)N([Si](C)(C)C)C(=O)N([Si](C)(C)C)C3=O	2676.8	Semi standard non polar	33892256
Lumichrome,2TMS,isomer #1	CC1=CC2=NC3=C(N=C2C=C1C)N([Si](C)(C)C)C(=O)N([Si](C)(C)C)C3=O	2698.5	Standard non polar	33892256
Lumichrome,2TMS,isomer #1	CC1=CC2=NC3=C(N=C2C=C1C)N([Si](C)(C)C)C(=O)N([Si](C)(C)C)C3=O	3141.0	Standard polar	33892256
Lumichrome,1TBDMS,isomer #1	CC1=CC2=NC3=C(N=C2C=C1C)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)[NH]3	2888.5	Semi standard non polar	33892256
Lumichrome,1TBDMS,isomer #1	CC1=CC2=NC3=C(N=C2C=C1C)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)[NH]3	2843.3	Standard non polar	33892256
Lumichrome,1TBDMS,isomer #1	CC1=CC2=NC3=C(N=C2C=C1C)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)[NH]3	3460.1	Standard polar	33892256
Lumichrome,1TBDMS,isomer #2	CC1=CC2=NC3=C(N=C2C=C1C)N([Si](C)(C)C(C)(C)C)C(=O)[NH]C3=O	2867.1	Semi standard non polar	33892256
Lumichrome,1TBDMS,isomer #2	CC1=CC2=NC3=C(N=C2C=C1C)N([Si](C)(C)C(C)(C)C)C(=O)[NH]C3=O	2830.8	Standard non polar	33892256
Lumichrome,1TBDMS,isomer #2	CC1=CC2=NC3=C(N=C2C=C1C)N([Si](C)(C)C(C)(C)C)C(=O)[NH]C3=O	3446.8	Standard polar	33892256
Lumichrome,2TBDMS,isomer #1	CC1=CC2=NC3=C(N=C2C=C1C)N([Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C3=O	2976.9	Semi standard non polar	33892256
Lumichrome,2TBDMS,isomer #1	CC1=CC2=NC3=C(N=C2C=C1C)N([Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C3=O	3053.4	Standard non polar	33892256
Lumichrome,2TBDMS,isomer #1	CC1=CC2=NC3=C(N=C2C=C1C)N([Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C3=O	3230.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Lumichrome GC-MS (Non-derivatized)	splash10-001r-5900000000-1e37baccc742ae47cb80	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Lumichrome GC-MS (2 TMS)	splash10-0fe0-4927000000-0ea568b1e8aa60791c9e	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Lumichrome GC-EI-TOF (Non-derivatized)	splash10-0f72-1914000000-c5b81d41885f62e10888	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lumichrome GC-MS (Non-derivatized) - 70eV, Positive	splash10-00r2-0950000000-e5b9e134a75f4dca4bf0	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lumichrome 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 - Lumichrome Linear Ion Trap , negative-QTOF	splash10-0002-0900000000-6d4a787c35bdc162a108	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Lumichrome Linear Ion Trap , negative-QTOF	splash10-0002-0900000000-49685e019b9afa0131a8	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Lumichrome LC-ESI-IT , positive-QTOF	splash10-00xr-1960000000-52c2b7935c2b9969b017	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Lumichrome Linear Ion Trap , positive-QTOF	splash10-006t-0910000000-4c7ccdec411ac9f28eb8	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Lumichrome Linear Ion Trap , positive-QTOF	splash10-006t-0910000000-3a15eb2aac260d80437c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Lumichrome 40V, Positive-QTOF	splash10-0v4j-0900000000-714e95181a4b5158624a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Lumichrome 10V, Positive-QTOF	splash10-0006-0090000000-deea71cd7323a13301ca	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Lumichrome 20V, Positive-QTOF	splash10-006y-0950000000-ff02d5e69b4e4422fc32	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Lumichrome 10V, Positive-QTOF	splash10-0006-0190000000-4715c181a7d00fe291ca	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Lumichrome 40V, Positive-QTOF	splash10-0v5a-1900000000-b0871a2dbca757b402ff	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Lumichrome 20V, Positive-QTOF	splash10-00dm-0950000000-60ff814520edb5dc9f22	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Lumichrome 10V, Positive-QTOF	splash10-0006-0090000000-f21ecade454dd487b4fb	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Lumichrome 20V, Positive-QTOF	splash10-0002-2940000000-e3a20598467854950181	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Lumichrome 40V, Positive-QTOF	splash10-1004-4900000000-ebf2d342081ed8e94f4e	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lumichrome 10V, Positive-QTOF	splash10-0006-0090000000-215f9b13ce04f0136760	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lumichrome 20V, Positive-QTOF	splash10-0f6x-0090000000-6a4f9181f80539d8650b	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lumichrome 40V, Positive-QTOF	splash10-0092-0940000000-b59acd66220fb8f9e926	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lumichrome 10V, Negative-QTOF	splash10-0006-1390000000-1935382402c64650acc9	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lumichrome 20V, Negative-QTOF	splash10-0006-9320000000-0ff87d7340c13fbf6b83	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lumichrome 40V, Negative-QTOF	splash10-0006-9200000000-0eb93cf03de54d71affe	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lumichrome 10V, Positive-QTOF	splash10-0006-0090000000-e764de00ef11671c02b2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lumichrome 20V, Positive-QTOF	splash10-0006-0290000000-a52c45c81d9014a167b1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lumichrome 40V, Positive-QTOF	splash10-0ac0-1920000000-2e7b575aad75194a4690	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lumichrome 10V, Negative-QTOF	splash10-0006-0090000000-3912d2cdd310137fa379	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lumichrome 20V, Negative-QTOF	splash10-0006-1490000000-7e7d9fb70333e3460eb2	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB04345

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00030694

Chemspider ID

Not Available

KEGG Compound ID

C01727

BioCyc ID

CPD-605

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

506

PDB ID

Not Available

ChEBI ID

17781

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Lumichrome (HMDB0254199)

MOL for HMDB0254199 (Lumichrome)

3D MOL for HMDB0254199 (Lumichrome)

3D SDF for HMDB0254199 (Lumichrome)

3D-SDF for HMDB0254199 (Lumichrome)

PDB for HMDB0254199 (Lumichrome)

3D PDB for HMDB0254199 (Lumichrome)

SMILES for HMDB0254199 (Lumichrome)

INCHI for HMDB0254199 (Lumichrome)

Structure for HMDB0254199 (Lumichrome)

3D Structure for HMDB0254199 (Lumichrome)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra