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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-08-13 12:58:42 UTC

Update Date

2023-02-21 17:16:56 UTC

HMDB ID

HMDB0004145

Secondary Accession Numbers

HMDB04145

Metabolite Identification

Common Name

BOX B

Description

BOX B 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 B can be found in cerebrospinal fluid in SAH. (PMID: 17981669 ).

Structure

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

Untitled Document-4
  Mrv0541 02231219532D          

 13 13  0  0  0  0            999 V2000
    1.5881   -0.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8736   -0.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5881    0.5234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3026   -0.7141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0729    0.5189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1592   -0.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5945   -0.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1465   -0.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7340    0.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9670   -0.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3026   -0.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0696    1.4441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7660   -1.4441    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
  8 10  1  0  0  0  0
  9 12  2  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0004145

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(C=C)C(=O)N\C1=C/C(N)=O

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

> <INCHI_KEY>
JJDLLVZMTMEVBY-DAXSKMNVSA-N

> <FORMULA>
C9H10N2O2

> <MOLECULAR_WEIGHT>
178.1879

> <EXACT_MASS>
178.074227574

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.289206010257587

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.11

> <JCHEM_LOGP>
-0.8069843246666666

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.470183932528297

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.939331508187914

> <JCHEM_PKA_STRONGEST_BASIC>
1.152933843390851

> <JCHEM_POLAR_SURFACE_AREA>
72.19

> <JCHEM_REFRACTIVITY>
50.38190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.43e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Untitled Document-4                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0       2.964  -0.563   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.631  -1.333   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.964   0.977   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       4.298  -1.333   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0       0.136   0.969   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       0.297  -0.563   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.110  -1.189   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.140  -0.045   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.370   1.289   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.672  -0.206   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.298  -1.613   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.997   2.696   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.430  -2.696   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   13                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    5   12                                                  
CONECT   10   11    8                                                       
CONECT   11   10                                                            
CONECT   12    9                                                            
CONECT   13    7                                                            
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-(4-Ethenyl-1,5-dihydro-3-methyl-5-oxo-2H-pyrrol-2-ylidene)-acetamide	HMDB
3-Methyl-5-oxo-4-vinyl- (1,5-dihydropyrrol-2-ylidene)acetamide	HMDB
2-[(2Z)-4-Ethenyl-5-hydroxy-3-methyl-2H-pyrrol-2-ylidene]ethanimidate	Generator, HMDB

Chemical Formula

C₉H₁₀N₂O₂

Average Molecular Weight

178.1879

Monoisotopic Molecular Weight

178.074227574

IUPAC Name

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

Traditional Name

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

CAS Registry Number

329314-75-2

SMILES

CC1=C(C=C)C(=O)N\C1=C/C(N)=O

InChI Identifier

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

InChI Key

JJDLLVZMTMEVBY-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

Endogenous (HMDB: HMDB0004145)

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	3.43 g/L	ALOGPS
logP	0.11	ALOGPS
logP	-0.81	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	10.94	ChemAxon
pKa (Strongest Basic)	1.15	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	18.29 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]+	144.556	30932474
DeepCCS	[M-H]-	142.198	30932474
DeepCCS	[M-2H]-	177.044	30932474
DeepCCS	[M+Na]+	151.768	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]-	137.6	32859911
AllCCS	[M+Na-2H]-	138.4	32859911
AllCCS	[M+HCOO]-	139.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.2 minutes	32390414
Predicted by Siyang on May 30, 2022	10.9284 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.01 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	35.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1539.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	328.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	108.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	207.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	76.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	298.7 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	464.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	89.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	841.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	313.3 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	1132.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	258.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	287.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	466.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	261.8 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	70.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
BOX B	CC1=C(C=C)C(=O)N\C1=C/C(N)=O	2694.1	Standard polar	33892256
BOX B	CC1=C(C=C)C(=O)N\C1=C/C(N)=O	1979.8	Standard non polar	33892256
BOX B	CC1=C(C=C)C(=O)N\C1=C/C(N)=O	2002.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
BOX B,1TMS,isomer #1	C=CC1=C(C)/C(=C/C(=O)N[Si](C)(C)C)NC1=O	2088.8	Semi standard non polar	33892256
BOX B,1TMS,isomer #1	C=CC1=C(C)/C(=C/C(=O)N[Si](C)(C)C)NC1=O	2019.7	Standard non polar	33892256
BOX B,1TMS,isomer #1	C=CC1=C(C)/C(=C/C(=O)N[Si](C)(C)C)NC1=O	3040.9	Standard polar	33892256
BOX B,1TMS,isomer #2	C=CC1=C(C)/C(=C/C(N)=O)N([Si](C)(C)C)C1=O	2036.4	Semi standard non polar	33892256
BOX B,1TMS,isomer #2	C=CC1=C(C)/C(=C/C(N)=O)N([Si](C)(C)C)C1=O	1762.4	Standard non polar	33892256
BOX B,1TMS,isomer #2	C=CC1=C(C)/C(=C/C(N)=O)N([Si](C)(C)C)C1=O	2860.2	Standard polar	33892256
BOX B,2TMS,isomer #1	C=CC1=C(C)/C(=C/C(=O)N([Si](C)(C)C)[Si](C)(C)C)NC1=O	2219.9	Semi standard non polar	33892256
BOX B,2TMS,isomer #1	C=CC1=C(C)/C(=C/C(=O)N([Si](C)(C)C)[Si](C)(C)C)NC1=O	2139.7	Standard non polar	33892256
BOX B,2TMS,isomer #1	C=CC1=C(C)/C(=C/C(=O)N([Si](C)(C)C)[Si](C)(C)C)NC1=O	2916.2	Standard polar	33892256
BOX B,2TMS,isomer #2	C=CC1=C(C)/C(=C/C(=O)N[Si](C)(C)C)N([Si](C)(C)C)C1=O	2075.0	Semi standard non polar	33892256
BOX B,2TMS,isomer #2	C=CC1=C(C)/C(=C/C(=O)N[Si](C)(C)C)N([Si](C)(C)C)C1=O	1945.2	Standard non polar	33892256
BOX B,2TMS,isomer #2	C=CC1=C(C)/C(=C/C(=O)N[Si](C)(C)C)N([Si](C)(C)C)C1=O	2424.9	Standard polar	33892256
BOX B,3TMS,isomer #1	C=CC1=C(C)/C(=C/C(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C1=O	2119.8	Semi standard non polar	33892256
BOX B,3TMS,isomer #1	C=CC1=C(C)/C(=C/C(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C1=O	2020.8	Standard non polar	33892256
BOX B,3TMS,isomer #1	C=CC1=C(C)/C(=C/C(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C1=O	2304.9	Standard polar	33892256
BOX B,1TBDMS,isomer #1	C=CC1=C(C)/C(=C/C(=O)N[Si](C)(C)C(C)(C)C)NC1=O	2321.4	Semi standard non polar	33892256
BOX B,1TBDMS,isomer #1	C=CC1=C(C)/C(=C/C(=O)N[Si](C)(C)C(C)(C)C)NC1=O	2260.1	Standard non polar	33892256
BOX B,1TBDMS,isomer #1	C=CC1=C(C)/C(=C/C(=O)N[Si](C)(C)C(C)(C)C)NC1=O	3045.3	Standard polar	33892256
BOX B,1TBDMS,isomer #2	C=CC1=C(C)/C(=C/C(N)=O)N([Si](C)(C)C(C)(C)C)C1=O	2298.3	Semi standard non polar	33892256
BOX B,1TBDMS,isomer #2	C=CC1=C(C)/C(=C/C(N)=O)N([Si](C)(C)C(C)(C)C)C1=O	1962.4	Standard non polar	33892256
BOX B,1TBDMS,isomer #2	C=CC1=C(C)/C(=C/C(N)=O)N([Si](C)(C)C(C)(C)C)C1=O	2883.6	Standard polar	33892256
BOX B,2TBDMS,isomer #1	C=CC1=C(C)/C(=C/C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC1=O	2618.9	Semi standard non polar	33892256
BOX B,2TBDMS,isomer #1	C=CC1=C(C)/C(=C/C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC1=O	2526.5	Standard non polar	33892256
BOX B,2TBDMS,isomer #1	C=CC1=C(C)/C(=C/C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC1=O	2957.7	Standard polar	33892256
BOX B,2TBDMS,isomer #2	C=CC1=C(C)/C(=C/C(=O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O	2517.6	Semi standard non polar	33892256
BOX B,2TBDMS,isomer #2	C=CC1=C(C)/C(=C/C(=O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O	2316.9	Standard non polar	33892256
BOX B,2TBDMS,isomer #2	C=CC1=C(C)/C(=C/C(=O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O	2513.9	Standard polar	33892256
BOX B,3TBDMS,isomer #1	C=CC1=C(C)/C(=C/C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O	2761.5	Semi standard non polar	33892256
BOX B,3TBDMS,isomer #1	C=CC1=C(C)/C(=C/C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O	2576.9	Standard non polar	33892256
BOX B,3TBDMS,isomer #1	C=CC1=C(C)/C(=C/C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O	2536.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - BOX B GC-MS (Non-derivatized) - 70eV, Positive	splash10-0400-4900000000-c1366f5209cffc053b5e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - BOX B 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 B 10V, Positive-QTOF	splash10-03fr-0900000000-85fad0e47305eb3c531a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - BOX B 20V, Positive-QTOF	splash10-03di-1900000000-2659cd347d73cc48d1d8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - BOX B 40V, Positive-QTOF	splash10-014i-9100000000-7cb6476a27b464ddba9b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - BOX B 10V, Negative-QTOF	splash10-004i-0900000000-3609e056fe28b3ba21c5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - BOX B 20V, Negative-QTOF	splash10-002f-5900000000-227f05e5a598f7b90260	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - BOX B 40V, Negative-QTOF	splash10-0006-9000000000-8a484129caa93e901d50	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - BOX B 10V, Positive-QTOF	splash10-01u0-0900000000-daa225a0c0291b0f07c8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - BOX B 20V, Positive-QTOF	splash10-03e9-3900000000-a4ba9f03bc7ddd85235e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - BOX B 40V, Positive-QTOF	splash10-00kf-9200000000-01df55e78f84a12e9246	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - BOX B 10V, Negative-QTOF	splash10-001i-0900000000-bfdf4900a6655ee50219	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - BOX B 20V, Negative-QTOF	splash10-005c-4900000000-52986e9c0ff2d8a70ed3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - BOX B 40V, Negative-QTOF	splash10-0006-9000000000-b1c13bace664aa7ddc69	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

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

FDB023318

KNApSAcK ID

Not Available

Chemspider ID

30776563

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53477779

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 B (HMDB0004145)

MOL for HMDB0004145 (BOX B)

3D MOL for HMDB0004145 (BOX B)

3D SDF for HMDB0004145 (BOX B)

3D-SDF for HMDB0004145 (BOX B)

PDB for HMDB0004145 (BOX B)

3D PDB for HMDB0004145 (BOX B)

SMILES for HMDB0004145 (BOX B)

INCHI for HMDB0004145 (BOX B)

Structure for HMDB0004145 (BOX B)

3D Structure for HMDB0004145 (BOX B)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra