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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-06-18 17:39:43 UTC

Update Date

2023-02-21 17:30:07 UTC

HMDB ID

HMDB0060652

Secondary Accession Numbers

HMDB60652

Metabolite Identification

Common Name

2-Hydroxyiminostilbene

Description

2-Hydroxyiminostilbene belongs to the class of organic compounds known as dibenzazepines. Dibenzazepines are compounds with two benzene rings connected by an azepine ring. Azepine is an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom. Thus, 2-hydroxyiminostilbene is considered to be an aromatic polyketide lipid molecule. 2-Hydroxyiminostilbene is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 2-hydroxyiminostilbene can be biosynthesized from 2-hydroxycarbamazepine; which is catalyzed by the enzymes cytochrome P450 3A4 and cytochrome P450 3A7. In humans, 2-hydroxyiminostilbene is involved in carbamazepine metabolism pathway. 2-Hydroxyiminostilbene is a metabolite of carbamazepine.

Structure

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

 
  Mrv0541 06181310392D          
 
 16 18  0  0  0  0            999 V2000
   14.3374  -11.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0760  -11.5891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8244  -11.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0164  -12.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1634  -12.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5137  -13.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6879  -13.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7253  -11.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9402  -11.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7662  -12.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3784  -13.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8134  -12.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3967  -12.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1832  -11.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3863  -11.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9981  -12.7118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  2  3  1  0  0  0  0
  5  7  1  0  0  0  0
  1  2  1  0  0  0  0
  6  7  2  0  0  0  0
  1  8  2  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
  5 11  2  0  0  0  0
  4 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  3  2  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060652

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=C2NC3=CC=CC=C3C=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H11NO/c16-12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)15-14/h1-9,15-16H

> <INCHI_KEY>
FKCUOSGTQJAUQX-UHFFFAOYSA-N

> <FORMULA>
C14H11NO

> <MOLECULAR_WEIGHT>
209.2432

> <EXACT_MASS>
209.084063979

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.080024976567557

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,9,11,13-heptaen-6-ol

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
3.4762014889999993

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.87950914117504

> <JCHEM_PKA_STRONGEST_BASIC>
1.7719148677675591

> <JCHEM_POLAR_SURFACE_AREA>
32.26

> <JCHEM_REFRACTIVITY>
65.92190000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxyiminostilbene

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 18-JUN-13   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-JUN-13         0                                  
HETATM    1  C   UNK     0      26.763 -22.309   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      28.142 -21.633   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      29.539 -22.283   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      29.897 -23.769   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      26.438 -23.825   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      28.959 -24.994   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      27.417 -25.014   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.620 -21.277   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.155 -21.750   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.830 -23.266   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.973 -24.298   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      31.385 -24.168   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      32.474 -23.079   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.075 -21.591   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      30.588 -21.193   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      22.396 -23.729   0.000  0.00  0.00           O+0
CONECT    1    5    2    8                                                  
CONECT    2    3    1                                                       
CONECT    3    4    2   15                                                  
CONECT    4    3    6   12                                                  
CONECT    5    1    7   11                                                  
CONECT    6    4    7                                                       
CONECT    7    5    6                                                       
CONECT    8    1    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10    5                                                       
CONECT   12    4   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14    3                                                       
CONECT   16   10                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   36    0
END

COMPND    HMDB0060652
HETATM    1  O1  UNL     1      -5.061  -0.296  -0.703  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.734   0.014  -0.414  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.382   1.196   0.204  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.066   1.495   0.487  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.042   0.630   0.165  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.392  -0.553  -0.453  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.718  -0.860  -0.740  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.468  -1.599  -0.873  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.865  -1.654  -0.764  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.799  -0.691  -0.194  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.130  -1.096  -0.256  1.00  0.00           C  
HETATM   12  C11 UNL     1       4.162  -0.323   0.230  1.00  0.00           C  
HETATM   13  C12 UNL     1       3.875   0.893   0.800  1.00  0.00           C  
HETATM   14  C13 UNL     1       2.558   1.303   0.866  1.00  0.00           C  
HETATM   15  C14 UNL     1       1.522   0.533   0.381  1.00  0.00           C  
HETATM   16  N1  UNL     1       0.247   1.140   0.549  1.00  0.00           N  
HETATM   17  H1  UNL     1      -5.600  -0.804   0.013  1.00  0.00           H  
HETATM   18  H2  UNL     1      -4.185   1.902   0.469  1.00  0.00           H  
HETATM   19  H3  UNL     1      -1.780   2.432   0.977  1.00  0.00           H  
HETATM   20  H4  UNL     1      -2.981  -1.781  -1.221  1.00  0.00           H  
HETATM   21  H5  UNL     1      -0.945  -2.454  -1.344  1.00  0.00           H  
HETATM   22  H6  UNL     1       1.320  -2.545  -1.156  1.00  0.00           H  
HETATM   23  H7  UNL     1       3.372  -2.044  -0.698  1.00  0.00           H  
HETATM   24  H8  UNL     1       5.185  -0.686   0.156  1.00  0.00           H  
HETATM   25  H9  UNL     1       4.691   1.511   1.188  1.00  0.00           H  
HETATM   26  H10 UNL     1       2.355   2.264   1.319  1.00  0.00           H  
HETATM   27  H11 UNL     1       0.275   2.074   1.012  1.00  0.00           H  
CONECT    1    2   17
CONECT    2    3    3    7
CONECT    3    4   18
CONECT    4    5    5   19
CONECT    5    6   16
CONECT    6    7    7    8
CONECT    7   20
CONECT    8    9    9   21
CONECT    9   10   22
CONECT   10   11   11   15
CONECT   11   12   23
CONECT   12   13   13   24
CONECT   13   14   25
CONECT   14   15   15   26
CONECT   15   16
CONECT   16   27
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Hydroxyiminostilbene	HMDB

Chemical Formula

C₁₄H₁₁NO

Average Molecular Weight

209.2432

Monoisotopic Molecular Weight

209.084063979

IUPAC Name

2-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,9,11,13-heptaen-6-ol

Traditional Name

2-hydroxyiminostilbene

CAS Registry Number

Not Available

SMILES

OC1=CC=C2NC3=CC=CC=C3C=CC2=C1

InChI Identifier

InChI=1S/C14H11NO/c16-12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)15-14/h1-9,15-16H

InChI Key

FKCUOSGTQJAUQX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dibenzazepines. Dibenzazepines are compounds with two benzene rings connected by an azepine ring. Azepine is an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzazepines

Sub Class

Dibenzazepines

Direct Parent

Dibenzazepines

Alternative Parents

Substituents

Dibenzazepine
1-hydroxy-2-unsubstituted benzenoid
Azepine
Benzenoid
Azacycle
Secondary amine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

dibenzooxazepine (CHEBI:80599 )
Diphenyl ethers, biphenyls, dibenzyls and stilbenes (C16604 )
Diphenyl ethers, biphenyls, dibenzyls and stilbenes (LMPK13090031 )

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	0.12 g/L	ALOGPS
logP	3.48	ALOGPS
logP	3.48	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	9.88	ChemAxon
pKa (Strongest Basic)	1.77	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	32.26 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	65.92 m³·mol⁻¹	ChemAxon
Polarizability	23.08 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	147.696	31661259
DarkChem	[M-H]-	148.67	31661259
DeepCCS	[M+H]+	149.753	30932474
DeepCCS	[M-H]-	147.395	30932474
DeepCCS	[M-2H]-	181.517	30932474
DeepCCS	[M+Na]+	156.178	30932474
AllCCS	[M+H]+	146.5	32859911
AllCCS	[M+H-H2O]+	142.1	32859911
AllCCS	[M+NH4]+	150.7	32859911
AllCCS	[M+Na]+	151.8	32859911
AllCCS	[M-H]-	148.3	32859911
AllCCS	[M+Na-2H]-	147.7	32859911
AllCCS	[M+HCOO]-	147.1	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.	5.3 minutes	32390414
Predicted by Siyang on May 30, 2022	12.6695 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.82 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1959.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	375.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	143.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	211.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	116.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	598.6 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	632.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	128.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1174.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	362.4 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	1305.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	330.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	393.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	426.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	258.9 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	64.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Hydroxyiminostilbene	OC1=CC=C2NC3=CC=CC=C3C=CC2=C1	3325.7	Standard polar	33892256
2-Hydroxyiminostilbene	OC1=CC=C2NC3=CC=CC=C3C=CC2=C1	2311.9	Standard non polar	33892256
2-Hydroxyiminostilbene	OC1=CC=C2NC3=CC=CC=C3C=CC2=C1	2326.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Hydroxyiminostilbene,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C2NC3=CC=CC=C3C=CC2=C1	2273.5	Semi standard non polar	33892256
2-Hydroxyiminostilbene,1TMS,isomer #2	C[Si](C)(C)N1C2=CC=CC=C2C=CC2=CC(O)=CC=C21	2357.1	Semi standard non polar	33892256
2-Hydroxyiminostilbene,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C(=C1)C=CC1=CC=CC=C1N2[Si](C)(C)C	2236.9	Semi standard non polar	33892256
2-Hydroxyiminostilbene,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C(=C1)C=CC1=CC=CC=C1N2[Si](C)(C)C	2208.4	Standard non polar	33892256
2-Hydroxyiminostilbene,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C(=C1)C=CC1=CC=CC=C1N2[Si](C)(C)C	2807.2	Standard polar	33892256
2-Hydroxyiminostilbene,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2NC3=CC=CC=C3C=CC2=C1	2499.1	Semi standard non polar	33892256
2-Hydroxyiminostilbene,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C2=CC=CC=C2C=CC2=CC(O)=CC=C21	2530.9	Semi standard non polar	33892256
2-Hydroxyiminostilbene,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)C=CC1=CC=CC=C1N2[Si](C)(C)C(C)(C)C	2670.3	Semi standard non polar	33892256
2-Hydroxyiminostilbene,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)C=CC1=CC=CC=C1N2[Si](C)(C)C(C)(C)C	2566.6	Standard non polar	33892256
2-Hydroxyiminostilbene,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)C=CC1=CC=CC=C1N2[Si](C)(C)C(C)(C)C	2997.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxyiminostilbene GC-MS (Non-derivatized) - 70eV, Positive	splash10-053u-0920000000-ed5d02869a23f3674fd7	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxyiminostilbene GC-MS (1 TMS) - 70eV, Positive	splash10-0600-5490000000-256fcf51a766834e350c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxyiminostilbene 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 - 2-Hydroxyiminostilbene 10V, Positive-QTOF	splash10-03di-0090000000-db306a173b8fb2affe83	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyiminostilbene 20V, Positive-QTOF	splash10-03di-0190000000-14432af864bfedfc132b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyiminostilbene 40V, Positive-QTOF	splash10-0fb9-1900000000-0541bc64570ca9c35ffa	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyiminostilbene 10V, Negative-QTOF	splash10-0a4i-0090000000-596beacf9f8f239439c8	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyiminostilbene 20V, Negative-QTOF	splash10-0a4i-0090000000-fe27fa231b2f38143af8	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyiminostilbene 40V, Negative-QTOF	splash10-053r-0920000000-458f210a24ba3fd802fe	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyiminostilbene 10V, Positive-QTOF	splash10-03di-0090000000-c353998d16bfd154b10e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyiminostilbene 20V, Positive-QTOF	splash10-03di-0090000000-c353998d16bfd154b10e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyiminostilbene 40V, Positive-QTOF	splash10-07cr-0940000000-d33db18cac1e68f2458b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyiminostilbene 10V, Negative-QTOF	splash10-0a4i-0090000000-9f12ac38c8faae87e87f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyiminostilbene 20V, Negative-QTOF	splash10-0a4i-0090000000-9f12ac38c8faae87e87f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyiminostilbene 40V, Negative-QTOF	splash10-05r0-0920000000-8fee17c6b61df3c30eb1	2021-10-12	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]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane (predicted from logP)

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Name	SMPDB/PathBank	KEGG
Carbamazepine Metabolism Pathway		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	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

Not Available

KEGG Compound ID

C16604

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13103864

PDB ID

Not Available

ChEBI ID

80599

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

Not Available

Showing metabocard for 2-Hydroxyiminostilbene (HMDB0060652)

MOL for HMDB0060652 (2-Hydroxyiminostilbene)

3D MOL for HMDB0060652 (2-Hydroxyiminostilbene)

3D SDF for HMDB0060652 (2-Hydroxyiminostilbene)

3D-SDF for HMDB0060652 (2-Hydroxyiminostilbene)

PDB for HMDB0060652 (2-Hydroxyiminostilbene)

3D PDB for HMDB0060652 (2-Hydroxyiminostilbene)

SMILES for HMDB0060652 (2-Hydroxyiminostilbene)

INCHI for HMDB0060652 (2-Hydroxyiminostilbene)

Structure for HMDB0060652 (2-Hydroxyiminostilbene)

3D Structure for HMDB0060652 (2-Hydroxyiminostilbene)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra