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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:41:46 UTC

Update Date

2021-09-26 22:52:21 UTC

HMDB ID

HMDB0244544

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(E)-3-(2-(1H-Tetrazol-5-YL)vinyl)-6-fluoro-1H-indole

Description

(E)-3-(2-(1H-Tetrazol-5-YL)vinyl)-6-fluoro-1H-indole belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole. Based on a literature review very few articles have been published on (E)-3-(2-(1H-Tetrazol-5-YL)vinyl)-6-fluoro-1H-indole. This compound has been identified in human blood as reported by (PMID: 31557052 ). (e)-3-(2-(1h-tetrazol-5-yl)vinyl)-6-fluoro-1h-indole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (E)-3-(2-(1H-Tetrazol-5-YL)vinyl)-6-fluoro-1H-indole 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


  Mrv1652309102123422D          

 17 19  0  0  0  0            999 V2000
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014   -1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3836   -1.9943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014   -2.6617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8860   -2.4068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8860   -1.5818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 10  1  0  0  0  0
 11 10  1  4  0  0  0
 11 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 16  1  0  0  0  0
 16 17  2  0  0  0  0
 13 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244544

> <DATABASE_NAME>
hmdb

> <SMILES>
FC1=CC2=C(C=C1)C(C=CC1=NNN=N1)=CN2

> <INCHI_IDENTIFIER>
InChI=1S/C11H8FN5/c12-8-2-3-9-7(6-13-10(9)5-8)1-4-11-14-16-17-15-11/h1-6,13H,(H,14,15,16,17)

> <INCHI_KEY>
JDBSZVDIUIRSDG-UHFFFAOYSA-N

> <FORMULA>
C11H8FN5

> <MOLECULAR_WEIGHT>
229.218

> <EXACT_MASS>
229.076373441

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
22.072301921131206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-fluoro-3-[2-(2H-1,2,3,4-tetrazol-5-yl)ethenyl]-1H-indole

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
2.977624304666666

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.784921131595667

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.244491942016921

> <JCHEM_PKA_STRONGEST_BASIC>
-1.391317840958529

> <JCHEM_POLAR_SURFACE_AREA>
70.25

> <JCHEM_REFRACTIVITY>
64.35260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-fluoro-3-[2-(2H-1,2,3,4-tetrazol-5-yl)ethenyl]-1H-indole

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM    7  F   UNK     0       5.198   4.383   0.000  0.00  0.00           F+0
HETATM    8  N   UNK     0      -0.268   4.089   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.268   1.597   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.744   0.132   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.287  -1.012   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.189  -2.477   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       0.716  -3.723   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0      -0.189  -4.969   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0      -1.654  -4.493   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0      -1.654  -2.953   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    4    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    3   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   13                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   38    0
END

COMPND    HMDB0244544
HETATM    1  F1  UNL     1      -5.522   0.070   0.837  1.00  0.00           F  
HETATM    2  C1  UNL     1      -4.180   0.046   0.563  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.239   0.131   1.567  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.884   0.109   1.314  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.453  -0.001   0.006  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.177  -0.047  -0.535  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.063   0.016   0.209  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.253  -0.032  -0.359  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.487   0.031   0.391  1.00  0.00           C  
HETATM   10  N1  UNL     1       3.639   0.142   1.707  1.00  0.00           N  
HETATM   11  N2  UNL     1       4.936   0.163   1.963  1.00  0.00           N  
HETATM   12  N3  UNL     1       5.609   0.066   0.811  1.00  0.00           N  
HETATM   13  N4  UNL     1       4.713  -0.014  -0.143  1.00  0.00           N  
HETATM   14  C9  UNL     1      -0.380  -0.161  -1.895  1.00  0.00           C  
HETATM   15  N5  UNL     1      -1.691  -0.182  -2.149  1.00  0.00           N  
HETATM   16  C10 UNL     1      -2.394  -0.085  -0.997  1.00  0.00           C  
HETATM   17  C11 UNL     1      -3.747  -0.063  -0.737  1.00  0.00           C  
HETATM   18  H1  UNL     1      -3.579   0.218   2.598  1.00  0.00           H  
HETATM   19  H2  UNL     1      -1.121   0.173   2.074  1.00  0.00           H  
HETATM   20  H3  UNL     1       1.023   0.106   1.278  1.00  0.00           H  
HETATM   21  H4  UNL     1       2.255  -0.124  -1.451  1.00  0.00           H  
HETATM   22  H5  UNL     1       6.645   0.054   0.674  1.00  0.00           H  
HETATM   23  H6  UNL     1       0.382  -0.225  -2.655  1.00  0.00           H  
HETATM   24  H7  UNL     1      -2.154  -0.262  -3.094  1.00  0.00           H  
HETATM   25  H8  UNL     1      -4.482  -0.129  -1.525  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3   17
CONECT    3    4   18
CONECT    4    5    5   19
CONECT    5    6   16
CONECT    6    7   14   14
CONECT    7    8    8   20
CONECT    8    9   21
CONECT    9   10   13   13
CONECT   10   11   11
CONECT   11   12
CONECT   12   13   22
CONECT   14   15   23
CONECT   15   16   24
CONECT   16   17   17
CONECT   17   25
END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₁H₈FN₅

Average Molecular Weight

229.218

Monoisotopic Molecular Weight

229.076373441

IUPAC Name

6-fluoro-3-[2-(2H-1,2,3,4-tetrazol-5-yl)ethenyl]-1H-indole

Traditional Name

6-fluoro-3-[2-(2H-1,2,3,4-tetrazol-5-yl)ethenyl]-1H-indole

CAS Registry Number

Not Available

SMILES

FC1=CC2=C(C=C1)C(C=CC1=NNN=N1)=CN2

InChI Identifier

InChI=1S/C11H8FN5/c12-8-2-3-9-7(6-13-10(9)5-8)1-4-11-14-16-17-15-11/h1-6,13H,(H,14,15,16,17)

InChI Key

JDBSZVDIUIRSDG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

Indoles

Alternative Parents

Substituents

Indole
Benzenoid
Substituted pyrrole
Aryl halide
Aryl fluoride
Heteroaromatic compound
Tetrazole
Pyrrole
Azole
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Organofluoride
Organohalogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	1.99	ALOGPS
logP	2.98	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	8.24	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	70.25 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	64.35 m³·mol⁻¹	ChemAxon
Polarizability	22.07 Å³	ChemAxon
Number of Rings	3	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]+	149.309	30932474
DeepCCS	[M-H]-	146.951	30932474
DeepCCS	[M-2H]-	180.14	30932474
DeepCCS	[M+Na]+	155.402	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.8336 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.62 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1664.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	344.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	125.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	193.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	246.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	412.7 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	396.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	86.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	925.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	350.0 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	1183.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	308.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	298.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	353.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	221.7 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	44.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(E)-3-(2-(1H-Tetrazol-5-YL)vinyl)-6-fluoro-1H-indole	FC1=CC2=C(C=C1)C(C=CC1=NNN=N1)=CN2	3295.3	Standard polar	33892256
(E)-3-(2-(1H-Tetrazol-5-YL)vinyl)-6-fluoro-1H-indole	FC1=CC2=C(C=C1)C(C=CC1=NNN=N1)=CN2	2873.0	Standard non polar	33892256
(E)-3-(2-(1H-Tetrazol-5-YL)vinyl)-6-fluoro-1H-indole	FC1=CC2=C(C=C1)C(C=CC1=NNN=N1)=CN2	2734.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(E)-3-(2-(1H-Tetrazol-5-YL)vinyl)-6-fluoro-1H-indole,1TMS,isomer #1	C[Si](C)(C)N1N=NC(C=CC2=C[NH]C3=CC(F)=CC=C23)=N1	2634.0	Semi standard non polar	33892256
(E)-3-(2-(1H-Tetrazol-5-YL)vinyl)-6-fluoro-1H-indole,1TMS,isomer #1	C[Si](C)(C)N1N=NC(C=CC2=C[NH]C3=CC(F)=CC=C23)=N1	2437.0	Standard non polar	33892256
(E)-3-(2-(1H-Tetrazol-5-YL)vinyl)-6-fluoro-1H-indole,1TMS,isomer #1	C[Si](C)(C)N1N=NC(C=CC2=C[NH]C3=CC(F)=CC=C23)=N1	3452.3	Standard polar	33892256
(E)-3-(2-(1H-Tetrazol-5-YL)vinyl)-6-fluoro-1H-indole,1TMS,isomer #2	C[Si](C)(C)N1C=C(C=CC2=N[NH]N=N2)C2=CC=C(F)C=C21	2635.8	Semi standard non polar	33892256
(E)-3-(2-(1H-Tetrazol-5-YL)vinyl)-6-fluoro-1H-indole,1TMS,isomer #2	C[Si](C)(C)N1C=C(C=CC2=N[NH]N=N2)C2=CC=C(F)C=C21	2509.0	Standard non polar	33892256
(E)-3-(2-(1H-Tetrazol-5-YL)vinyl)-6-fluoro-1H-indole,1TMS,isomer #2	C[Si](C)(C)N1C=C(C=CC2=N[NH]N=N2)C2=CC=C(F)C=C21	3419.5	Standard polar	33892256
(E)-3-(2-(1H-Tetrazol-5-YL)vinyl)-6-fluoro-1H-indole,2TMS,isomer #1	C[Si](C)(C)N1N=NC(C=CC2=CN([Si](C)(C)C)C3=CC(F)=CC=C23)=N1	2684.8	Semi standard non polar	33892256
(E)-3-(2-(1H-Tetrazol-5-YL)vinyl)-6-fluoro-1H-indole,2TMS,isomer #1	C[Si](C)(C)N1N=NC(C=CC2=CN([Si](C)(C)C)C3=CC(F)=CC=C23)=N1	2528.0	Standard non polar	33892256
(E)-3-(2-(1H-Tetrazol-5-YL)vinyl)-6-fluoro-1H-indole,2TMS,isomer #1	C[Si](C)(C)N1N=NC(C=CC2=CN([Si](C)(C)C)C3=CC(F)=CC=C23)=N1	3181.0	Standard polar	33892256
(E)-3-(2-(1H-Tetrazol-5-YL)vinyl)-6-fluoro-1H-indole,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1N=NC(C=CC2=C[NH]C3=CC(F)=CC=C23)=N1	2825.7	Semi standard non polar	33892256
(E)-3-(2-(1H-Tetrazol-5-YL)vinyl)-6-fluoro-1H-indole,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1N=NC(C=CC2=C[NH]C3=CC(F)=CC=C23)=N1	2627.9	Standard non polar	33892256
(E)-3-(2-(1H-Tetrazol-5-YL)vinyl)-6-fluoro-1H-indole,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1N=NC(C=CC2=C[NH]C3=CC(F)=CC=C23)=N1	3430.8	Standard polar	33892256
(E)-3-(2-(1H-Tetrazol-5-YL)vinyl)-6-fluoro-1H-indole,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C=C(C=CC2=N[NH]N=N2)C2=CC=C(F)C=C21	2840.8	Semi standard non polar	33892256
(E)-3-(2-(1H-Tetrazol-5-YL)vinyl)-6-fluoro-1H-indole,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C=C(C=CC2=N[NH]N=N2)C2=CC=C(F)C=C21	2654.0	Standard non polar	33892256
(E)-3-(2-(1H-Tetrazol-5-YL)vinyl)-6-fluoro-1H-indole,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C=C(C=CC2=N[NH]N=N2)C2=CC=C(F)C=C21	3534.6	Standard polar	33892256
(E)-3-(2-(1H-Tetrazol-5-YL)vinyl)-6-fluoro-1H-indole,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1N=NC(C=CC2=CN([Si](C)(C)C(C)(C)C)C3=CC(F)=CC=C23)=N1	3038.5	Semi standard non polar	33892256
(E)-3-(2-(1H-Tetrazol-5-YL)vinyl)-6-fluoro-1H-indole,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1N=NC(C=CC2=CN([Si](C)(C)C(C)(C)C)C3=CC(F)=CC=C23)=N1	2905.1	Standard non polar	33892256
(E)-3-(2-(1H-Tetrazol-5-YL)vinyl)-6-fluoro-1H-indole,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1N=NC(C=CC2=CN([Si](C)(C)C(C)(C)C)C3=CC(F)=CC=C23)=N1	3236.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-3-(2-(1H-Tetrazol-5-YL)vinyl)-6-fluoro-1H-indole GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-0890000000-dd6a0886fdc1851986ae	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-3-(2-(1H-Tetrazol-5-YL)vinyl)-6-fluoro-1H-indole 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 - (E)-3-(2-(1H-Tetrazol-5-YL)vinyl)-6-fluoro-1H-indole 10V, Positive-QTOF	splash10-001i-0090000000-16c18a1fd41094c8458d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-3-(2-(1H-Tetrazol-5-YL)vinyl)-6-fluoro-1H-indole 20V, Positive-QTOF	splash10-001i-0690000000-0f40f33edf098309d409	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-3-(2-(1H-Tetrazol-5-YL)vinyl)-6-fluoro-1H-indole 40V, Positive-QTOF	splash10-01y2-0910000000-f9504182c3a36f73cfb6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-3-(2-(1H-Tetrazol-5-YL)vinyl)-6-fluoro-1H-indole 10V, Negative-QTOF	splash10-004i-0090000000-90b41987752a7891f5c9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-3-(2-(1H-Tetrazol-5-YL)vinyl)-6-fluoro-1H-indole 20V, Negative-QTOF	splash10-00ar-0940000000-bc82c650c4c4e00b048d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-3-(2-(1H-Tetrazol-5-YL)vinyl)-6-fluoro-1H-indole 40V, Negative-QTOF	splash10-01x0-0920000000-019672b766dc6c58553e	2021-10-12	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

Not Available

METLIN ID

Not Available

PubChem Compound

136961756

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

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 (E)-3-(2-(1H-Tetrazol-5-YL)vinyl)-6-fluoro-1H-indole (HMDB0244544)

MOL for HMDB0244544 ((E)-3-(2-(1H-Tetrazol-5-YL)vinyl)-6-fluoro-1H-indole)

3D MOL for HMDB0244544 ((E)-3-(2-(1H-Tetrazol-5-YL)vinyl)-6-fluoro-1H-indole)

3D SDF for HMDB0244544 ((E)-3-(2-(1H-Tetrazol-5-YL)vinyl)-6-fluoro-1H-indole)

3D-SDF for HMDB0244544 ((E)-3-(2-(1H-Tetrazol-5-YL)vinyl)-6-fluoro-1H-indole)

PDB for HMDB0244544 ((E)-3-(2-(1H-Tetrazol-5-YL)vinyl)-6-fluoro-1H-indole)

3D PDB for HMDB0244544 ((E)-3-(2-(1H-Tetrazol-5-YL)vinyl)-6-fluoro-1H-indole)

SMILES for HMDB0244544 ((E)-3-(2-(1H-Tetrazol-5-YL)vinyl)-6-fluoro-1H-indole)

INCHI for HMDB0244544 ((E)-3-(2-(1H-Tetrazol-5-YL)vinyl)-6-fluoro-1H-indole)

Structure for HMDB0244544 ((E)-3-(2-(1H-Tetrazol-5-YL)vinyl)-6-fluoro-1H-indole)

3D Structure for HMDB0244544 ((E)-3-(2-(1H-Tetrazol-5-YL)vinyl)-6-fluoro-1H-indole)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra