MiMeDB: Showing metabocard for Luteoreticulin (MMDBc0016430)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 07:04:38 UTC

Update Date

2022-08-31 06:41:00 UTC

Metabolite ID

MMDBc0016430

Metabolite Identification

Common Name

Luteoreticulin

Description

Luteoreticulin belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group. Based on a literature review very few articles have been published on Luteoreticulin.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152109042D          

 27 28  0  0  0  0            999 V2000
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 12  1  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13  2  1  0  0  0  0
 13  9  2  0  0  0  0
 14  3  1  0  0  0  0
 15  5  2  0  0  0  0
 15  6  1  0  0  0  0
 15 10  1  0  0  0  0
 16  7  2  0  0  0  0
 16  8  1  0  0  0  0
 17 11  2  0  0  0  0
 17 13  1  0  0  0  0
 18 11  1  0  0  0  0
 18 14  2  0  0  0  0
 19 14  1  0  0  0  0
 20 16  1  0  0  0  0
 21 19  2  0  0  0  0
 22 20  2  0  0  0  0
 23 20  2  0  0  0  0
 24  4  1  0  0  0  0
 24 18  1  0  0  0  0
 25 17  1  0  0  0  0
 25 19  1  0  0  0  0
 26  9  1  0  0  0  0
 27 10  1  0  0  0  0
M  END


  Mrv1652305152109042D          

 27 28  0  0  0  0            999 V2000
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 12  1  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13  2  1  0  0  0  0
 13  9  2  0  0  0  0
 14  3  1  0  0  0  0
 15  5  2  0  0  0  0
 15  6  1  0  0  0  0
 15 10  1  0  0  0  0
 16  7  2  0  0  0  0
 16  8  1  0  0  0  0
 17 11  2  0  0  0  0
 17 13  1  0  0  0  0
 18 11  1  0  0  0  0
 18 14  2  0  0  0  0
 19 14  1  0  0  0  0
 20 16  1  0  0  0  0
 21 19  2  0  0  0  0
 22 20  2  0  0  0  0
 23 20  2  0  0  0  0
 24  4  1  0  0  0  0
 24 18  1  0  0  0  0
 25 17  1  0  0  0  0
 25 19  1  0  0  0  0
 26  9  1  0  0  0  0
 27 10  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0016430

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(\C(\C)=C(/[H])C1=CC=C(C=C1)N(=O)=O)=C(\C)C1=CC(OC)=C(C)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C19H19NO5/c1-12(10-15-5-7-16(8-6-15)20(22)23)9-13(2)17-11-18(24-4)14(3)19(21)25-17/h5-11H,1-4H3/b12-10+,13-9+

> <INCHI_KEY>
INCHGEJHIFBBOR-DSEBWEOJSA-N

> <FORMULA>
C19H19NO5

> <MOLECULAR_WEIGHT>
341.363

> <EXACT_MASS>
341.126322716

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
36.27263937948018

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methoxy-3-methyl-6-[(2E,4E)-4-methyl-5-(4-nitrophenyl)penta-2,4-dien-2-yl]-2H-pyran-2-one

> <ALOGPS_LOGP>
4.61

> <JCHEM_LOGP>
3.9889627703333335

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8350718092398655

> <JCHEM_POLAR_SURFACE_AREA>
81.35000000000001

> <JCHEM_REFRACTIVITY>
99.30509999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methoxy-3-methyl-6-[(2E,4E)-4-methyl-5-(4-nitrophenyl)penta-2,4-dien-2-yl]pyran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001 -20.790   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334 -20.790   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001 -19.250   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -1.334  -5.390   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0      -6.668 -19.250   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.334 -19.250   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -5.335 -16.940   0.000  0.00  0.00           O+0
HETATM   26  H   UNK     0      -1.334 -14.630   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.000 -12.320   0.000  0.00  0.00           H+0
CONECT    1   12                                                            
CONECT    2   13                                                            
CONECT    3   14                                                            
CONECT    4   24                                                            
CONECT    5    7   15                                                       
CONECT    6    8   15                                                       
CONECT    7    5   16                                                       
CONECT    8    6   16                                                       
CONECT    9   12   13   26                                                  
CONECT   10   12   15   27                                                  
CONECT   11   17   18                                                       
CONECT   12    1    9   10                                                  
CONECT   13    2    9   17                                                  
CONECT   14    3   18   19                                                  
CONECT   15    5    6   10                                                  
CONECT   16    7    8   20                                                  
CONECT   17   11   13   25                                                  
CONECT   18   11   14   24                                                  
CONECT   19   14   21   25                                                  
CONECT   20   16   22   23                                                  
CONECT   21   19                                                            
CONECT   22   20                                                            
CONECT   23   20                                                            
CONECT   24    4   18                                                       
CONECT   25   17   19                                                       
CONECT   26    9                                                            
CONECT   27   10                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

Synonyms

Not Available

Molecular Formula

C₁₉H₁₉NO₅

Average Mass

341.363

Monoisotopic Mass

341.126322716

IUPAC Name

4-methoxy-3-methyl-6-[(2E,4E)-4-methyl-5-(4-nitrophenyl)penta-2,4-dien-2-yl]-2H-pyran-2-one

Traditional Name

4-methoxy-3-methyl-6-[(2E,4E)-4-methyl-5-(4-nitrophenyl)penta-2,4-dien-2-yl]pyran-2-one

CAS Registry Number

Not Available

SMILES

[H]\C(\C(\C)=C(/[H])C1=CC=C(C=C1)N(=O)=O)=C(\C)C1=CC(OC)=C(C)C(=O)O1

InChI Identifier

InChI=1S/C19H19NO5/c1-12(10-15-5-7-16(8-6-15)20(22)23)9-13(2)17-11-18(24-4)14(3)19(21)25-17/h5-11H,1-4H3/b12-10+,13-9+

InChI Key

INCHGEJHIFBBOR-DSEBWEOJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Nitrobenzenes

Direct Parent

Nitrobenzenes

Alternative Parents

Substituents

Nitrobenzene
Nitroaromatic compound
Alkyl aryl ether
Pyranone
Pyran
Heteroaromatic compound
Vinylogous ester
Lactone
C-nitro compound
Organic nitro compound
Ether
Organic oxoazanium
Oxacycle
Organoheterocyclic compound
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Organic cation
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0042 g/L	ALOGPS
logP	4.61	ALOGPS
logP	3.99	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	81.35 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	99.31 m³·mol⁻¹	ChemAxon
Polarizability	36.27 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

Not Available

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	Actinobacteria	2		Metabolic reconstruction

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

C00016911

Chemspider ID

4952860

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6450245

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Luteoreticulin (MMDBc0016430)

MOL for #<Metabolite:0x0000559d05042de0>

3D MOL for #<Metabolite:0x0000559d05042de0>

3D SDF for #<Metabolite:0x0000559d05042de0>

3D-SDF for #<Metabolite:0x0000559d05042de0>

PDB for #<Metabolite:0x0000559d05042de0>

3D PDB for #<Metabolite:0x0000559d05042de0>

SMILES for #<Metabolite:0x0000559d05042de0>

INCHI for #<Metabolite:0x0000559d05042de0>

Structure for #<Metabolite:0x0000559d05042de0>

3D Structure for #<Metabolite:0x0000559d05042de0>