MiMeDB: Showing metabocard for (Z)-indol-3-ylacetaldoxime (MMDBc0050858)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-05-16 20:08:35 UTC

Update Date

2022-09-01 02:17:58 UTC

Metabolite ID

MMDBc0050858

Metabolite Identification

Common Name

(Z)-indol-3-ylacetaldoxime

Description

Structure

MOL SDF PDB SMILES InChI


  Mrv1652303082006152D          

 14 15  0  0  0  0            999 V2000
    3.3522    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3522    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837    0.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6537    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -0.8852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -1.4983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  3  2  0  0  0  0
  9  8  1  0  0  0  0
 10  4  2  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  6  2  0  0  0  0
 13 12  1  0  0  0  0
 14  6  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0050858

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(CC1=CNC2=CC=CC=C12)=N\O

> <INCHI_IDENTIFIER>
InChI=1S/C10H10N2O/c13-12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11,13H,5H2/b12-6-

> <INCHI_KEY>
ZLIGRGHTISHYNH-SDQBBNPISA-N

> <FORMULA>
C10H10N2O

> <MOLECULAR_WEIGHT>
174.203

> <EXACT_MASS>
174.07931295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
18.299103984240556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(Z)-N-[2-(1H-indol-3-yl)ethylidene]hydroxylamine

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
1.5606196319999999

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.198109459694749

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.429574415497918

> <JCHEM_PKA_STRONGEST_BASIC>
3.039499769311844

> <JCHEM_POLAR_SURFACE_AREA>
48.379999999999995

> <JCHEM_REFRACTIVITY>
51.3484

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(Z)-indol-3-ylacetaldoxime

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-MAR-20         0                                  
HETATM    1  C   UNK     0       6.257   2.073   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.257   3.613   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.143  -0.188   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      -0.332  -1.652   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0       0.698  -2.797   0.000  0.00  0.00           O+0
HETATM   14  H   UNK     0      -0.887   0.956   0.000  0.00  0.00           H+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    9                                                       
CONECT    4    2   10                                                       
CONECT    5    6    8                                                       
CONECT    6    5   12   14                                                  
CONECT    7    8   11                                                       
CONECT    8    5    7    9                                                  
CONECT    9    3    8   10                                                  
CONECT   10    4    9   11                                                  
CONECT   11    7   10                                                       
CONECT   12    6   13                                                       
CONECT   13   12                                                            
CONECT   14    6                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

Synonyms

Value	Source
(1Z)-1H-indol-3-Ylacetaldehyde oxime	ChEBI
(Z)-3-Indoleacetaldoxime	MetaCyc
(Z)-Indole-3-acetaldehyde oxime	MetaCyc
(Z)-Indole-3-acetaldoxime	MetaCyc

Molecular Formula

C₁₀H₁₀N₂O

Average Mass

174.203

Monoisotopic Mass

174.07931295

IUPAC Name

(Z)-N-[2-(1H-indol-3-yl)ethylidene]hydroxylamine

Traditional Name

(Z)-indol-3-ylacetaldoxime

CAS Registry Number

Not Available

SMILES

[H]\C(CC1=CNC2=CC=CC=C12)=N\O

InChI Identifier

InChI=1S/C10H10N2O/c13-12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11,13H,5H2/b12-6-

InChI Key

ZLIGRGHTISHYNH-SDQBBNPISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

3-alkylindoles

Alternative Parents

Substituents

3-alkylindole
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Aldoxime
Azacycle
Oxime
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

indol-3-ylacetaldoxime (CHEBI:48577 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.39 g/L	ALOGPS
logP	2	ALOGPS
logP	1.56	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	10.43	ChemAxon
pKa (Strongest Basic)	3.04	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	48.38 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	51.35 m³·mol⁻¹	ChemAxon
Polarizability	18.3 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-09	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1	Human

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

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

5459978

PDB ID

Not Available

ChEBI ID

48577

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]

Showing metabocard for (Z)-indol-3-ylacetaldoxime (MMDBc0050858)

MOL for #<Metabolite:0x00007f46d41d6a88>

3D MOL for #<Metabolite:0x00007f46d41d6a88>

3D SDF for #<Metabolite:0x00007f46d41d6a88>

3D-SDF for #<Metabolite:0x00007f46d41d6a88>

PDB for #<Metabolite:0x00007f46d41d6a88>

3D PDB for #<Metabolite:0x00007f46d41d6a88>

SMILES for #<Metabolite:0x00007f46d41d6a88>

INCHI for #<Metabolite:0x00007f46d41d6a88>

Structure for #<Metabolite:0x00007f46d41d6a88>

3D Structure for #<Metabolite:0x00007f46d41d6a88>