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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:44:36 UTC

Update Date

2021-09-26 23:08:24 UTC

HMDB ID

HMDB0254432

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Menadione bisulfite

Description

Menadione bisulfite, also known as vitamin K 3 or menadione sulphonate, belongs to the class of organic compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone). Based on a literature review a significant number of articles have been published on Menadione bisulfite. This compound has been identified in human blood as reported by (PMID: 31557052 ). Menadione bisulfite is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Menadione bisulfite 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


  Mrv1652309112115442D          

 17 18  0  0  0  0            999 V2000
    0.4323   -2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980   -1.0942    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9105   -0.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0453   -0.2818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2413   -1.9067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
  2 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254432

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(CC(=O)C2=CC=CC=C2C1=O)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H10O5S/c1-11(17(14,15)16)6-9(12)7-4-2-3-5-8(7)10(11)13/h2-5H,6H2,1H3,(H,14,15,16)

> <INCHI_KEY>
WIXFIQKTHUVFDI-UHFFFAOYSA-N

> <FORMULA>
C11H10O5S

> <MOLECULAR_WEIGHT>
254.26

> <EXACT_MASS>
254.024894596

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
23.277842849690874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-1,4-dioxo-1,2,3,4-tetrahydronaphthalene-2-sulfonic acid

> <ALOGPS_LOGP>
-0.47

> <JCHEM_LOGP>
0.8691278926666667

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.829555963872004

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.4721387051475725

> <JCHEM_PKA_STRONGEST_BASIC>
-7.437532857054702

> <JCHEM_POLAR_SURFACE_AREA>
88.51

> <JCHEM_REFRACTIVITY>
59.80630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
menadione bisulfite

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       0.807  -3.757   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   14  S   UNK     0      -0.183  -2.043   0.000  0.00  0.00           S+0
HETATM   15  O   UNK     0      -1.700  -1.775   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.084  -0.526   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -0.450  -3.559   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   12   14                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6   12                                                  
CONECT   12   11    2   13                                                  
CONECT   13   12                                                            
CONECT   14    2   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0254432
HETATM    1  C1  UNL     1      -2.490  -0.446  -1.222  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.404  -0.033  -0.244  1.00  0.00           C  
HETATM    3  S1  UNL     1      -2.183  -0.029   1.365  1.00  0.00           S  
HETATM    4  O1  UNL     1      -1.195   0.396   2.409  1.00  0.00           O  
HETATM    5  O2  UNL     1      -2.731  -1.385   1.697  1.00  0.00           O  
HETATM    6  O3  UNL     1      -3.449   1.053   1.383  1.00  0.00           O  
HETATM    7  C3  UNL     1      -0.925   1.353  -0.542  1.00  0.00           C  
HETATM    8  C4  UNL     1       0.496   1.573  -0.307  1.00  0.00           C  
HETATM    9  O4  UNL     1       0.914   2.767  -0.260  1.00  0.00           O  
HETATM   10  C5  UNL     1       1.499   0.530  -0.118  1.00  0.00           C  
HETATM   11  C6  UNL     1       2.843   0.877   0.052  1.00  0.00           C  
HETATM   12  C7  UNL     1       3.752  -0.145   0.227  1.00  0.00           C  
HETATM   13  C8  UNL     1       3.312  -1.453   0.228  1.00  0.00           C  
HETATM   14  C9  UNL     1       2.001  -1.792   0.062  1.00  0.00           C  
HETATM   15  C10 UNL     1       1.075  -0.774  -0.115  1.00  0.00           C  
HETATM   16  C11 UNL     1      -0.349  -1.056  -0.299  1.00  0.00           C  
HETATM   17  O5  UNL     1      -0.652  -2.264  -0.517  1.00  0.00           O  
HETATM   18  H1  UNL     1      -3.363   0.247  -1.099  1.00  0.00           H  
HETATM   19  H2  UNL     1      -2.146  -0.473  -2.257  1.00  0.00           H  
HETATM   20  H3  UNL     1      -2.769  -1.492  -0.943  1.00  0.00           H  
HETATM   21  H4  UNL     1      -3.164   1.990   1.234  1.00  0.00           H  
HETATM   22  H5  UNL     1      -1.159   1.559  -1.616  1.00  0.00           H  
HETATM   23  H6  UNL     1      -1.501   2.103   0.051  1.00  0.00           H  
HETATM   24  H7  UNL     1       3.132   1.910   0.043  1.00  0.00           H  
HETATM   25  H8  UNL     1       4.806   0.061   0.364  1.00  0.00           H  
HETATM   26  H9  UNL     1       4.026  -2.269   0.366  1.00  0.00           H  
HETATM   27  H10 UNL     1       1.624  -2.807   0.058  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    7   16
CONECT    3    4    4    5    5
CONECT    3    6
CONECT    6   21
CONECT    7    8   22   23
CONECT    8    9    9   10
CONECT   10   11   11   15
CONECT   11   12   24
CONECT   12   13   13   25
CONECT   13   14   26
CONECT   14   15   15   27
CONECT   15   16
CONECT   16   17   17
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1,2,3,4-Tetrahydro-2-methyl-1, 4-dioxo-2-naphthalenesulfonic acid	ChEBI
Menadione sulfonate	ChEBI
1,2,3,4-Tetrahydro-2-methyl-1, 4-dioxo-2-naphthalenesulfonate	Generator
1,2,3,4-Tetrahydro-2-methyl-1, 4-dioxo-2-naphthalenesulphonate	Generator
1,2,3,4-Tetrahydro-2-methyl-1, 4-dioxo-2-naphthalenesulphonic acid	Generator
Menadione sulfonic acid	Generator
Menadione sulphonate	Generator
Menadione sulphonic acid	Generator
Menadione bisulphite	Generator
2-Methyl-1,4-naphthalenedione	HMDB
2-Methyl-1,4-naphthoquinone	HMDB
2-Methylnaphthoquinone	HMDB
Bisulfite, menadione	HMDB
Bisulfite, menadione sodium	HMDB
Menadione	HMDB
Menadione sodium bisulfite	HMDB
Menadione sodium bisulfite, trihydrate	HMDB
Sodium bisulfite, menadione	HMDB
Vicasol	HMDB
Vikasol	HMDB
Vitamin K 3	HMDB
Vitamin K3	HMDB
Vitamin K3 sodium bisulfite	HMDB

Chemical Formula

C₁₁H₁₀O₅S

Average Molecular Weight

254.26

Monoisotopic Molecular Weight

254.024894596

IUPAC Name

2-methyl-1,4-dioxo-1,2,3,4-tetrahydronaphthalene-2-sulfonic acid

Traditional Name

menadione bisulfite

CAS Registry Number

Not Available

SMILES

CC1(CC(=O)C2=CC=CC=C2C1=O)S(O)(=O)=O

InChI Identifier

InChI=1S/C11H10O5S/c1-11(17(14,15)16)6-9(12)7-4-2-3-5-8(7)10(11)13/h2-5H,6H2,1H3,(H,14,15,16)

InChI Key

WIXFIQKTHUVFDI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone).

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Naphthoquinone
Tetralin
Quinone
Aryl alkyl ketone
Aryl ketone
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Alkanesulfonic acid
Ketone
Organic oxide
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organosulfur compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

organosulfonic acid (CHEBI:63930 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0254432)

Process

Not Available

Role

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	-0.47	ALOGPS
logP	0.87	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	-1.5	ChemAxon
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	88.51 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	59.81 m³·mol⁻¹	ChemAxon
Polarizability	23.28 Å³	ChemAxon
Number of Rings	2	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]+	151.485	30932474
DeepCCS	[M-H]-	149.127	30932474
DeepCCS	[M-2H]-	182.021	30932474
DeepCCS	[M+Na]+	157.578	30932474
AllCCS	[M+H]+	154.5	32859911
AllCCS	[M+H-H2O]+	150.9	32859911
AllCCS	[M+NH4]+	157.9	32859911
AllCCS	[M+Na]+	158.9	32859911
AllCCS	[M-H]-	150.5	32859911
AllCCS	[M+Na-2H]-	150.5	32859911
AllCCS	[M+HCOO]-	150.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.3169 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.74 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1545.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	293.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	113.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	176.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	84.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	272.1 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	404.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	373.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	766.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	325.7 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	954.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	229.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	251.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	352.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	264.1 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	187.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Menadione bisulfite	CC1(CC(=O)C2=CC=CC=C2C1=O)S(O)(=O)=O	3627.3	Standard polar	33892256
Menadione bisulfite	CC1(CC(=O)C2=CC=CC=C2C1=O)S(O)(=O)=O	1717.5	Standard non polar	33892256
Menadione bisulfite	CC1(CC(=O)C2=CC=CC=C2C1=O)S(O)(=O)=O	2076.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Menadione bisulfite,1TMS,isomer #1	CC1(S(=O)(=O)O[Si](C)(C)C)CC(=O)C2=CC=CC=C2C1=O	2115.1	Semi standard non polar	33892256
Menadione bisulfite,1TMS,isomer #1	CC1(S(=O)(=O)O[Si](C)(C)C)CC(=O)C2=CC=CC=C2C1=O	2231.3	Standard non polar	33892256
Menadione bisulfite,1TMS,isomer #1	CC1(S(=O)(=O)O[Si](C)(C)C)CC(=O)C2=CC=CC=C2C1=O	2874.8	Standard polar	33892256
Menadione bisulfite,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1(C)CC(=O)C2=CC=CC=C2C1=O	2372.0	Semi standard non polar	33892256
Menadione bisulfite,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1(C)CC(=O)C2=CC=CC=C2C1=O	2507.4	Standard non polar	33892256
Menadione bisulfite,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1(C)CC(=O)C2=CC=CC=C2C1=O	2929.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Menadione bisulfite GC-MS (Non-derivatized) - 70eV, Positive	splash10-008a-4930000000-022c00699baa8c66556d	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Menadione bisulfite 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 - Menadione bisulfite 10V, Positive-QTOF	splash10-05g0-0890000000-4775349388415b1dbbaf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Menadione bisulfite 20V, Positive-QTOF	splash10-0ac0-0900000000-9e49631b6c9125fc8d03	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Menadione bisulfite 40V, Positive-QTOF	splash10-0a4i-4910000000-e988094d6df6bd16f101	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Menadione bisulfite 10V, Negative-QTOF	splash10-001i-9030000000-200793ff9a0bbd483cc9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Menadione bisulfite 20V, Negative-QTOF	splash10-0f89-5290000000-bfef05886ac3f14ed707	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Menadione bisulfite 40V, Negative-QTOF	splash10-001i-9100000000-5b54f1e93d5ab0e8b474	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8220

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

8536

PDB ID

Not Available

ChEBI ID

63930

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 Menadione bisulfite (HMDB0254432)

MOL for HMDB0254432 (Menadione bisulfite)

3D MOL for HMDB0254432 (Menadione bisulfite)

3D SDF for HMDB0254432 (Menadione bisulfite)

3D-SDF for HMDB0254432 (Menadione bisulfite)

PDB for HMDB0254432 (Menadione bisulfite)

3D PDB for HMDB0254432 (Menadione bisulfite)

SMILES for HMDB0254432 (Menadione bisulfite)

INCHI for HMDB0254432 (Menadione bisulfite)

Structure for HMDB0254432 (Menadione bisulfite)

3D Structure for HMDB0254432 (Menadione bisulfite)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra