Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:52:18 UTC

Update Date

2021-09-26 23:06:39 UTC

HMDB ID

HMDB0253433

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Iminostilbene

Description

5H-dibenzo[b,f]azepine, also known as dibenzazepine or 2,2'-iminostilbene, 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. 5H-dibenzo[b,f]azepine is an extremely weak basic (essentially neutral) compound (based on its pKa). A mancude organic heterotricyclic parent that consists of a seven-membered nitrogen hetrocycle fused with two benzene rings. This compound has been identified in human blood as reported by (PMID: 31557052 ). Iminostilbene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Iminostilbene 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

  Mrv0541 05041409002D          

 15 17  0  0  0  0            999 V2000
    6.1237   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9401   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162    0.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912    0.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470   -0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604   -0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037   -0.8703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 10  9  2  0  0  0  0
 11  5  2  0  0  0  0
 11  9  1  0  0  0  0
 12  6  2  0  0  0  0
 12 10  1  0  0  0  0
 13  7  2  0  0  0  0
 13 11  1  0  0  0  0
 14  8  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253433

> <DATABASE_NAME>
hmdb

> <SMILES>
N1C2=CC=CC=C2C=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H

> <INCHI_KEY>
LCGTWRLJTMHIQZ-UHFFFAOYSA-N

> <FORMULA>
C14H11N

> <MOLECULAR_WEIGHT>
193.2438

> <EXACT_MASS>
193.089149357

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.02269235849171

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <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-heptaene

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
3.7797668106666666

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.469501545251763

> <JCHEM_PKA_STRONGEST_BASIC>
0.3393512182562287

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
63.94100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dibenzazepine

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
CONECT    1    3    5                                                       
CONECT    2    4    6                                                       
CONECT    3    1    7                                                       
CONECT    4    2    8                                                       
CONECT    5    1   11                                                       
CONECT    6    2   12                                                       
CONECT    7    3   13                                                       
CONECT    8    4   14                                                       
CONECT    9   10   11                                                       
CONECT   10    9   12                                                       
CONECT   11    5    9   13                                                  
CONECT   12    6   10   14                                                  
CONECT   13    7   11   15                                                  
CONECT   14    8   12   15                                                  
CONECT   15   13   14                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   34    0
END

COMPND    HMDB0253433
HETATM    1  C1  UNL     1       0.742  -1.786  -0.287  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.582  -1.867  -0.219  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.573  -0.805  -0.019  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.869  -1.282   0.075  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.959  -0.444   0.266  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.688   0.903   0.359  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.401   1.389   0.267  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.314   0.543   0.076  1.00  0.00           C  
HETATM    9  N1  UNL     1      -0.064   1.222   0.005  1.00  0.00           N  
HETATM   10  C9  UNL     1       1.269   0.703  -0.055  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.254   1.640   0.025  1.00  0.00           C  
HETATM   12  C11 UNL     1       3.609   1.330  -0.016  1.00  0.00           C  
HETATM   13  C12 UNL     1       3.966   0.002  -0.145  1.00  0.00           C  
HETATM   14  C13 UNL     1       2.978  -0.961  -0.228  1.00  0.00           C  
HETATM   15  C14 UNL     1       1.622  -0.625  -0.184  1.00  0.00           C  
HETATM   16  H1  UNL     1       1.285  -2.703  -0.441  1.00  0.00           H  
HETATM   17  H2  UNL     1      -1.014  -2.845  -0.324  1.00  0.00           H  
HETATM   18  H3  UNL     1      -3.072  -2.338   0.001  1.00  0.00           H  
HETATM   19  H4  UNL     1      -4.959  -0.848   0.334  1.00  0.00           H  
HETATM   20  H5  UNL     1      -4.513   1.580   0.507  1.00  0.00           H  
HETATM   21  H6  UNL     1      -2.165   2.445   0.338  1.00  0.00           H  
HETATM   22  H7  UNL     1      -0.123   2.259  -0.004  1.00  0.00           H  
HETATM   23  H8  UNL     1       1.936   2.687   0.127  1.00  0.00           H  
HETATM   24  H9  UNL     1       4.362   2.104   0.051  1.00  0.00           H  
HETATM   25  H10 UNL     1       5.020  -0.297  -0.182  1.00  0.00           H  
HETATM   26  H11 UNL     1       3.252  -2.007  -0.329  1.00  0.00           H  
CONECT    1    2    2   15   16
CONECT    2    3   17
CONECT    3    4    4    8
CONECT    4    5   18
CONECT    5    6    6   19
CONECT    6    7   20
CONECT    7    8    8   21
CONECT    8    9
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
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,2'-Iminostilbene	ChEBI
2,3,6,7-Dibenzazepine	ChEBI
5H-Dibenz[b,F]azepin	ChEBI
5H-Dibenz[b,F]azepine	ChEBI
5H-Dibenzazepine	ChEBI
Dibenz(b,F)azepine	ChEBI
Dibenzazepine	ChEBI
Iminostilbene	ChEBI
O,O'-iminostilbene	ChEBI
GSI XX	MeSH
Iminostilbene, 10-(13)C-labeled	MeSH

Chemical Formula

C₁₄H₁₁N

Average Molecular Weight

193.2438

Monoisotopic Molecular Weight

193.089149357

IUPAC Name

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

Traditional Name

dibenzazepine

CAS Registry Number

Not Available

SMILES

N1C2=CC=CC=C2C=CC2=CC=CC=C12

InChI Identifier

InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H

InChI Key

LCGTWRLJTMHIQZ-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
Azepine
Benzenoid
Azacycle
Secondary amine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

dibenzoazepine (CHEBI:47802 )
mancude organic heterotricyclic parent (CHEBI:47802 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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	3.99	ALOGPS
logP	3.78	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	19.47	ChemAxon
pKa (Strongest Basic)	0.34	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	12.03 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	63.94 m³·mol⁻¹	ChemAxon
Polarizability	22.02 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
DeepCCS	[M-2H]-	169.788	30932474
DeepCCS	[M+Na]+	144.619	30932474
AllCCS	[M+H]+	144.2	32859911
AllCCS	[M+H-H2O]+	140.0	32859911
AllCCS	[M+NH4]+	148.1	32859911
AllCCS	[M+Na]+	149.2	32859911
AllCCS	[M-H]-	144.5	32859911
AllCCS	[M+Na-2H]-	144.0	32859911
AllCCS	[M+HCOO]-	143.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Iminostilbene	N1C2=CC=CC=C2C=CC2=CC=CC=C12	2960.3	Standard polar	33892256
Iminostilbene	N1C2=CC=CC=C2C=CC2=CC=CC=C12	2001.3	Standard non polar	33892256
Iminostilbene	N1C2=CC=CC=C2C=CC2=CC=CC=C12	1981.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Iminostilbene,1TMS,isomer #1	C[Si](C)(C)N1C2=CC=CC=C2C=CC2=CC=CC=C21	1972.1	Semi standard non polar	33892256
Iminostilbene,1TMS,isomer #1	C[Si](C)(C)N1C2=CC=CC=C2C=CC2=CC=CC=C21	1979.6	Standard non polar	33892256
Iminostilbene,1TMS,isomer #1	C[Si](C)(C)N1C2=CC=CC=C2C=CC2=CC=CC=C21	2768.1	Standard polar	33892256
Iminostilbene,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=CC=CC=C2C=CC2=CC=CC=C21	2152.7	Semi standard non polar	33892256
Iminostilbene,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=CC=CC=C2C=CC2=CC=CC=C21	2155.8	Standard non polar	33892256
Iminostilbene,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=CC=CC=C2C=CC2=CC=CC=C21	2888.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Iminostilbene GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kf-0900000000-43e918b3e0a06e6a0291	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iminostilbene 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 - Iminostilbene 15V, Positive-QTOF	splash10-0006-0900000000-a18f0df7702c0fe6729e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iminostilbene 55V, Positive-QTOF	splash10-002f-0900000000-d01df6ff87c160d5168e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iminostilbene 20V, Positive-QTOF	splash10-0006-0900000000-f05a64d025d1092e4f8d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iminostilbene 30V, Positive-QTOF	splash10-0006-0900000000-d2163dab2c0709ef123e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iminostilbene 55V, Positive-QTOF	splash10-004i-0900000000-be1236d41ce9a9003989	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iminostilbene 60V, Positive-QTOF	splash10-0006-0900000000-c2a12148449338f89c45	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iminostilbene 50V, Positive-QTOF	splash10-00mo-0900000000-69ddb5d6b045cc0ea63d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iminostilbene 40V, Positive-QTOF	splash10-00mo-0900000000-b68027e959e89766a8b5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iminostilbene 45V, Positive-QTOF	splash10-0006-0900000000-c68be61259460ac66081	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iminostilbene 35V, Positive-QTOF	splash10-0006-0900000000-0a993bca2bd9380ab999	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iminostilbene 75V, Positive-QTOF	splash10-0006-0900000000-d97fd62305c077d80738	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iminostilbene 30V, Positive-QTOF	splash10-0006-0900000000-323e8f64293c2f2d1336	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iminostilbene 50V, Positive-QTOF	splash10-0f6x-0900000000-028bbcbac571e975ed34	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iminostilbene 90V, Positive-QTOF	splash10-0006-0900000000-cffd6f44ad2048a52925	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iminostilbene 15V, Positive-QTOF	splash10-0006-0900000000-e91903c22a6871481fee	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iminostilbene 55V, Positive-QTOF	splash10-0006-0900000000-dea272b8bf8c618a3fbc	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iminostilbene 45V, Positive-QTOF	splash10-004i-0900000000-471402c894958b791d98	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iminostilbene 20V, Positive-QTOF	splash10-0006-0900000000-5a5cb1276bff52de62af	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iminostilbene 10V, Positive-QTOF	splash10-0006-0900000000-95fd97a92e5723971a4f	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iminostilbene 10V, Positive-QTOF	splash10-0006-0900000000-384f9f1423189f4f98b1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iminostilbene 20V, Positive-QTOF	splash10-0006-0900000000-bce9592fa935a5638443	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iminostilbene 40V, Positive-QTOF	splash10-0f96-2900000000-11f0e6dbe97bdc881a1d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iminostilbene 10V, Negative-QTOF	splash10-0006-0900000000-68b877850f1235718e97	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iminostilbene 20V, Negative-QTOF	splash10-0006-0900000000-93596df472ed5757a8f7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iminostilbene 40V, Negative-QTOF	splash10-014l-0900000000-6ad472eecc1e240c8761	2016-08-03	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Dibenzazepine

METLIN ID

Not Available

PubChem Compound

9212

PDB ID

Not Available

ChEBI ID

47802

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 Iminostilbene (HMDB0253433)

MOL for HMDB0253433 (Iminostilbene)

3D MOL for HMDB0253433 (Iminostilbene)

3D SDF for HMDB0253433 (Iminostilbene)

3D-SDF for HMDB0253433 (Iminostilbene)

PDB for HMDB0253433 (Iminostilbene)

3D PDB for HMDB0253433 (Iminostilbene)

SMILES for HMDB0253433 (Iminostilbene)

INCHI for HMDB0253433 (Iminostilbene)

Structure for HMDB0253433 (Iminostilbene)

3D Structure for HMDB0253433 (Iminostilbene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra