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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-08-13 13:03:32 UTC

Update Date

2023-02-21 17:16:56 UTC

HMDB ID

HMDB0004146

Secondary Accession Numbers

HMDB04146

Metabolite Identification

Common Name

BOX A

Description

BOX A is produced by bilirubin oxidation, a heme-derived compound. BOXes are produced as a mixture of isomers, and may be involved in cerebral vasospasm. BOXes are subject of interest in the neurosurgical and neurological fields because of their correlation with and/or role in subarachnoid hemorrhage induced cerebral vasospasm. Subarachnoid hemorrhage (SAH) induces cerebral vasospasm that can lead to ischemic injury or death and is a common complication of SAH. BOX A can be found in cerebrospinal fluid in SAH. (PMID: 17981669 ).

Structure

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

Untitled Document-3
  Mrv0541 02231219532D          

 13 13  0  0  0  0            999 V2000
   -0.4636    1.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1198    0.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2501    2.1422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2605    1.1318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9198   -0.2776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1352   -0.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3497   -0.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1352   -1.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9198   -1.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1747   -0.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5872    0.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5872   -1.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1198   -2.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  2  6  2  0  0  0  0
 10 11  2  0  0  0  0
  7 10  1  0  0  0  0
  9 12  2  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0004146

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(C=C)\C(NC1=O)=C\C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H10N2O2/c1-3-6-5(2)9(13)11-7(6)4-8(10)12/h3-4H,1H2,2H3,(H2,10,12)(H,11,13)/b7-4-

> <INCHI_KEY>
OUFUEOCARHOWCD-DAXSKMNVSA-N

> <FORMULA>
C9H10N2O2

> <MOLECULAR_WEIGHT>
178.1879

> <EXACT_MASS>
178.074227574

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.164129500102295

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2Z)-3-ethenyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene]acetamide

> <ALOGPS_LOGP>
0.08

> <JCHEM_LOGP>
-0.8069843246666666

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.46872962163772

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.937220951761192

> <JCHEM_PKA_STRONGEST_BASIC>
1.1367767608116792

> <JCHEM_POLAR_SURFACE_AREA>
72.19

> <JCHEM_REFRACTIVITY>
50.38190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2Z)-3-ethenyl-4-methyl-5-oxo-1H-pyrrol-2-ylidene]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Untitled Document-3                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      -0.865   2.511   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.224   1.422   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.467   3.999   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      -2.353   2.113   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0      -1.717  -0.518   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -0.252  -0.042   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.653  -1.288   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.252  -2.534   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.717  -2.058   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.193  -1.288   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.963   0.045   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.963  -2.963   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.224  -3.999   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    1    6                                                       
CONECT    3    1                                                            
CONECT    4    1                                                            
CONECT    5    6    9                                                       
CONECT    6    5    7    2                                                  
CONECT    7    6    8   10                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8    5   12                                                  
CONECT   10   11    7                                                       
CONECT   11   10                                                            
CONECT   12    9                                                            
CONECT   13    8                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-(3-Ethenyl-1,5-dihydro-4-methyl-5-oxo-2H-pyrrol-2-ylidene)-acetamide	HMDB
4-Methyl-5-oxo-3-vinyl-(1,5-dihydropyrrol-2-ylidene)acetamide	HMDB
2-[(2Z)-3-Ethenyl-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]ethanimidate	HMDB

Chemical Formula

C₉H₁₀N₂O₂

Average Molecular Weight

178.1879

Monoisotopic Molecular Weight

178.074227574

IUPAC Name

2-[(2Z)-3-ethenyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene]acetamide

Traditional Name

2-[(2Z)-3-ethenyl-4-methyl-5-oxo-1H-pyrrol-2-ylidene]acetamide

CAS Registry Number

329314-76-3

SMILES

CC1=C(C=C)\C(NC1=O)=C\C(N)=O

InChI Identifier

InChI=1S/C9H10N2O2/c1-3-6-5(2)9(13)11-7(6)4-8(10)12/h3-4H,1H2,2H3,(H2,10,12)(H,11,13)/b7-4-

InChI Key

OUFUEOCARHOWCD-DAXSKMNVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrrolines. Pyrrolines are compounds containing a pyrroline ring, which is a five-member unsaturated aliphatic ring with one nitrogen atom and four carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrrolines

Sub Class

Not Available

Direct Parent

Pyrrolines

Alternative Parents

Substituents

Pyrroline
Vinylogous amide
Carboxamide group
Lactam
Primary carboxylic acid amide
Secondary carboxylic acid amide
Carboxylic acid derivative
Azacycle
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

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	3.5 g/L	ALOGPS
logP	0.08	ALOGPS
logP	-0.81	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	10.94	ChemAxon
pKa (Strongest Basic)	1.14	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	72.19 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	50.38 m³·mol⁻¹	ChemAxon
Polarizability	18.16 Å³	ChemAxon
Number of Rings	1	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
DeepCCS	[M+H]+	145.342	30932474
DeepCCS	[M-H]-	142.984	30932474
DeepCCS	[M-2H]-	177.948	30932474
DeepCCS	[M+Na]+	152.885	30932474
AllCCS	[M+H]+	138.7	32859911
AllCCS	[M+H-H2O]+	134.5	32859911
AllCCS	[M+NH4]+	142.7	32859911
AllCCS	[M+Na]+	143.8	32859911
AllCCS	[M-H]-	136.7	32859911
AllCCS	[M+Na-2H]-	137.6	32859911
AllCCS	[M+HCOO]-	138.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
BOX A	CC1=C(C=C)\C(NC1=O)=C\C(N)=O	2684.9	Standard polar	33892256
BOX A	CC1=C(C=C)\C(NC1=O)=C\C(N)=O	1991.4	Standard non polar	33892256
BOX A	CC1=C(C=C)\C(NC1=O)=C\C(N)=O	1984.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
BOX A,1TMS,isomer #1	C=CC1=C(C)C(=O)N/C1=C\C(=O)N[Si](C)(C)C	2082.3	Semi standard non polar	33892256
BOX A,1TMS,isomer #1	C=CC1=C(C)C(=O)N/C1=C\C(=O)N[Si](C)(C)C	2028.4	Standard non polar	33892256
BOX A,1TMS,isomer #1	C=CC1=C(C)C(=O)N/C1=C\C(=O)N[Si](C)(C)C	2987.1	Standard polar	33892256
BOX A,1TMS,isomer #2	C=CC1=C(C)C(=O)N([Si](C)(C)C)/C1=C\C(N)=O	2020.1	Semi standard non polar	33892256
BOX A,1TMS,isomer #2	C=CC1=C(C)C(=O)N([Si](C)(C)C)/C1=C\C(N)=O	1766.5	Standard non polar	33892256
BOX A,1TMS,isomer #2	C=CC1=C(C)C(=O)N([Si](C)(C)C)/C1=C\C(N)=O	2838.4	Standard polar	33892256
BOX A,2TMS,isomer #1	C=CC1=C(C)C(=O)N([Si](C)(C)C)/C1=C\C(=O)N[Si](C)(C)C	2047.7	Semi standard non polar	33892256
BOX A,2TMS,isomer #1	C=CC1=C(C)C(=O)N([Si](C)(C)C)/C1=C\C(=O)N[Si](C)(C)C	1947.9	Standard non polar	33892256
BOX A,2TMS,isomer #1	C=CC1=C(C)C(=O)N([Si](C)(C)C)/C1=C\C(=O)N[Si](C)(C)C	2383.1	Standard polar	33892256
BOX A,2TMS,isomer #2	C=CC1=C(C)C(=O)N/C1=C\C(=O)N([Si](C)(C)C)[Si](C)(C)C	2216.4	Semi standard non polar	33892256
BOX A,2TMS,isomer #2	C=CC1=C(C)C(=O)N/C1=C\C(=O)N([Si](C)(C)C)[Si](C)(C)C	2130.5	Standard non polar	33892256
BOX A,2TMS,isomer #2	C=CC1=C(C)C(=O)N/C1=C\C(=O)N([Si](C)(C)C)[Si](C)(C)C	2881.3	Standard polar	33892256
BOX A,3TMS,isomer #1	C=CC1=C(C)C(=O)N([Si](C)(C)C)/C1=C\C(=O)N([Si](C)(C)C)[Si](C)(C)C	2113.9	Semi standard non polar	33892256
BOX A,3TMS,isomer #1	C=CC1=C(C)C(=O)N([Si](C)(C)C)/C1=C\C(=O)N([Si](C)(C)C)[Si](C)(C)C	2016.2	Standard non polar	33892256
BOX A,3TMS,isomer #1	C=CC1=C(C)C(=O)N([Si](C)(C)C)/C1=C\C(=O)N([Si](C)(C)C)[Si](C)(C)C	2277.2	Standard polar	33892256
BOX A,1TBDMS,isomer #1	C=CC1=C(C)C(=O)N/C1=C\C(=O)N[Si](C)(C)C(C)(C)C	2323.2	Semi standard non polar	33892256
BOX A,1TBDMS,isomer #1	C=CC1=C(C)C(=O)N/C1=C\C(=O)N[Si](C)(C)C(C)(C)C	2278.8	Standard non polar	33892256
BOX A,1TBDMS,isomer #1	C=CC1=C(C)C(=O)N/C1=C\C(=O)N[Si](C)(C)C(C)(C)C	3006.3	Standard polar	33892256
BOX A,1TBDMS,isomer #2	C=CC1=C(C)C(=O)N([Si](C)(C)C(C)(C)C)/C1=C\C(N)=O	2297.1	Semi standard non polar	33892256
BOX A,1TBDMS,isomer #2	C=CC1=C(C)C(=O)N([Si](C)(C)C(C)(C)C)/C1=C\C(N)=O	1965.5	Standard non polar	33892256
BOX A,1TBDMS,isomer #2	C=CC1=C(C)C(=O)N([Si](C)(C)C(C)(C)C)/C1=C\C(N)=O	2865.2	Standard polar	33892256
BOX A,2TBDMS,isomer #1	C=CC1=C(C)C(=O)N([Si](C)(C)C(C)(C)C)/C1=C\C(=O)N[Si](C)(C)C(C)(C)C	2516.9	Semi standard non polar	33892256
BOX A,2TBDMS,isomer #1	C=CC1=C(C)C(=O)N([Si](C)(C)C(C)(C)C)/C1=C\C(=O)N[Si](C)(C)C(C)(C)C	2326.7	Standard non polar	33892256
BOX A,2TBDMS,isomer #1	C=CC1=C(C)C(=O)N([Si](C)(C)C(C)(C)C)/C1=C\C(=O)N[Si](C)(C)C(C)(C)C	2492.6	Standard polar	33892256
BOX A,2TBDMS,isomer #2	C=CC1=C(C)C(=O)N/C1=C\C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2613.5	Semi standard non polar	33892256
BOX A,2TBDMS,isomer #2	C=CC1=C(C)C(=O)N/C1=C\C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2534.3	Standard non polar	33892256
BOX A,2TBDMS,isomer #2	C=CC1=C(C)C(=O)N/C1=C\C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2938.4	Standard polar	33892256
BOX A,3TBDMS,isomer #1	C=CC1=C(C)C(=O)N([Si](C)(C)C(C)(C)C)/C1=C\C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2758.1	Semi standard non polar	33892256
BOX A,3TBDMS,isomer #1	C=CC1=C(C)C(=O)N([Si](C)(C)C(C)(C)C)/C1=C\C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2577.9	Standard non polar	33892256
BOX A,3TBDMS,isomer #1	C=CC1=C(C)C(=O)N([Si](C)(C)C(C)(C)C)/C1=C\C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2522.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - BOX A GC-MS (Non-derivatized) - 70eV, Positive	splash10-03yr-2900000000-0a4c2f1e0528ce4a897c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - BOX A 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 - BOX A 10V, Positive-QTOF	splash10-03fr-0900000000-4fe474d782f31d2948ee	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - BOX A 20V, Positive-QTOF	splash10-03di-0900000000-722627ddbcd847ea5202	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - BOX A 40V, Positive-QTOF	splash10-02t9-9200000000-2d00a2aea72118da5bbd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - BOX A 10V, Negative-QTOF	splash10-004i-0900000000-b88600766a46c61408d2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - BOX A 20V, Negative-QTOF	splash10-002f-5900000000-aeacde390e71db629293	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - BOX A 40V, Negative-QTOF	splash10-0006-9000000000-00d82d9122838cf6d57f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - BOX A 10V, Negative-QTOF	splash10-004i-0900000000-63d76018492a1e4be94f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - BOX A 20V, Negative-QTOF	splash10-0006-6900000000-90815fb6922b0a1e434f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - BOX A 40V, Negative-QTOF	splash10-0006-9200000000-3f67209385d1aebf3d60	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - BOX A 10V, Positive-QTOF	splash10-03fr-0900000000-9c38f6114a2d3ac968c2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - BOX A 20V, Positive-QTOF	splash10-03di-0900000000-75d5a6f80d40cb4e7b46	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - BOX A 40V, Positive-QTOF	splash10-00kf-9500000000-ed7c7801d7dfa17ad0ad	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB023319

KNApSAcK ID

Not Available

Chemspider ID

7988666

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9812916

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

Clark JF, Loftspring M, Wurster WL, Pyne-Geithman GJ: Chemical and biochemical oxidations in spinal fluid after subarachnoid hemorrhage. Front Biosci. 2008 Jan 1;13:1806-12. [PubMed:17981669 ]

Showing metabocard for BOX A (HMDB0004146)

MOL for HMDB0004146 (BOX A)

3D MOL for HMDB0004146 (BOX A)

3D SDF for HMDB0004146 (BOX A)

3D-SDF for HMDB0004146 (BOX A)

PDB for HMDB0004146 (BOX A)

3D PDB for HMDB0004146 (BOX A)

SMILES for HMDB0004146 (BOX A)

INCHI for HMDB0004146 (BOX A)

Structure for HMDB0004146 (BOX A)

3D Structure for HMDB0004146 (BOX A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra