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Showing metabocard for L-655,240 (HMDB0341170)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2022-09-09 19:28:47 UTC
Update Date2022-09-22 18:35:04 UTC
HMDB IDHMDB0341170
Secondary Accession NumbersNone
Metabolite Identification
Common NameL-655,240
DescriptionL-655,240, also known as L 655240 sodium, belongs to the class of organic compounds known as 3-methylindoles. These are aromatic heterocyclic compounds that contain an indole moiety substituted at the 3-position with a methyl group. Based on a literature review very few articles have been published on L-655,240.
Structure
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MOLSDFPDBSMILESInChI

MOL for HMDB0341170 (L-655,240)


  Mrv1652309092222072D          

 26 28  0  0  0  0            999 V2000
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5804   -0.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1515    0.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    0.7310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    1.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604   -3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673   -3.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194   -2.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6263   -2.8361    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644   -1.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575   -1.7084    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   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  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  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  2  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 20 26  1  0  0  0  0
M  END
Download

3D MOL for HMDB0341170 (L-655,240)

Download
3D SDF for HMDB0341170 (L-655,240)

  Mrv1652309092222072D          

 26 28  0  0  0  0            999 V2000
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5804   -0.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1515    0.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    0.7310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    1.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604   -3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673   -3.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194   -2.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6263   -2.8361    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644   -1.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575   -1.7084    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   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  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  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  2  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 20 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0341170

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(CC(C)(C)C(O)=O)N(CC2=CC=C(Cl)C=C2)C2=C1C=C(F)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C21H21ClFNO2/c1-13-17-10-16(23)8-9-18(17)24(12-14-4-6-15(22)7-5-14)19(13)11-21(2,3)20(25)26/h4-10H,11-12H2,1-3H3,(H,25,26)

> <INCHI_KEY>
JLPYLHLUHJOPNL-UHFFFAOYSA-N

> <FORMULA>
C21H21ClFNO2

> <MOLECULAR_WEIGHT>
373.85

> <EXACT_MASS>
373.1244848

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
39.144199043677204

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{1-[(4-chlorophenyl)methyl]-5-fluoro-3-methyl-1H-indol-2-yl}-2,2-dimethylpropanoic acid

> <JCHEM_LOGP>
6.225736192333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.51746537249025

> <JCHEM_POLAR_SURFACE_AREA>
42.23

> <JCHEM_REFRACTIVITY>
101.73180000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-{1-[(4-chlorophenyl)methyl]-5-fluoro-3-methylindol-2-yl}-2,2-dimethylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for HMDB0341170 (L-655,240)
Download
PDB for HMDB0341170 (L-655,240)
HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.268  -0.057   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.713  -1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.483   0.031   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.817  -0.739   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.149   0.801   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.253   1.365   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.793   1.365   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -3.483   2.698   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -0.744  -4.013   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.250  -4.334   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.726  -5.798   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.232  -6.118   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.263  -4.974   0.000  0.00  0.00           C+0
HETATM   17 Cl   UNK     0      -6.769  -5.294   0.000  0.00  0.00          Cl+0
HETATM   18  C   UNK     0      -4.787  -3.509   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.281  -3.189   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   24  F   UNK     0       5.198   0.237   0.000  0.00  0.00           F+0
HETATM   25  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   21                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    3   12   20                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   13                                                       
CONECT   20   11   21   26                                                  
CONECT   21   20    2   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   20                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

Download
3D PDB for HMDB0341170 (L-655,240)
Download
SMILES for HMDB0341170 (L-655,240)
CC1=C(CC(C)(C)C(O)=O)N(CC2=CC=C(Cl)C=C2)C2=C1C=C(F)C=C2
Download
INCHI for HMDB0341170 (L-655,240)
InChI=1S/C21H21ClFNO2/c1-13-17-10-16(23)8-9-18(17)24(12-14-4-6-15(22)7-5-14)19(13)11-21(2,3)20(25)26/h4-10H,11-12H2,1-3H3,(H,25,26)
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
3-(1-(4-Chlorobenzyl)-5-fluoro-3-methylindol-2-yl)-2,2-dimethylpropanoic acidMeSH
L 655240 SodiumMeSH
Chemical FormulaC21H21ClFNO2
Average Molecular Weight373.85
Monoisotopic Molecular Weight373.1244848
IUPAC Name3-{1-[(4-chlorophenyl)methyl]-5-fluoro-3-methyl-1H-indol-2-yl}-2,2-dimethylpropanoic acid
Traditional Name3-{1-[(4-chlorophenyl)methyl]-5-fluoro-3-methylindol-2-yl}-2,2-dimethylpropanoic acid
CAS Registry NumberNot Available
SMILES
CC1=C(CC(C)(C)C(O)=O)N(CC2=CC=C(Cl)C=C2)C2=C1C=C(F)C=C2
InChI Identifier
InChI=1S/C21H21ClFNO2/c1-13-17-10-16(23)8-9-18(17)24(12-14-4-6-15(22)7-5-14)19(13)11-21(2,3)20(25)26/h4-10H,11-12H2,1-3H3,(H,25,26)
InChI KeyJLPYLHLUHJOPNL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 3-methylindoles. These are aromatic heterocyclic compounds that contain an indole moiety substituted at the 3-position with a methyl group.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassIndoles and derivatives  
Sub ClassIndoles  
Direct Parent3-methylindoles  
Alternative Parents
Substituents
  • 3-methylindole
    • 

  • N-alkylindole
    • 

  • Chlorobenzene
    • 

  • Halobenzene
    • 

  • Aryl chloride
    • 

  • Aryl fluoride
    • 

  • Aryl halide
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Substituted pyrrole
    • 

  • Heteroaromatic compound
    • 

  • Pyrrole
    • 

  • Carboxylic acid derivative
    • 

  • Azacycle
    • 

  • Carboxylic acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organic nitrogen compound
    • 

  • Organohalogen compound
    • 

  • Organochloride
    • 

  • Organofluoride
    • 

  • Organonitrogen compound
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Carbonyl group
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP6.23ChemAxon
pKa (Strongest Acidic)4.52ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area42.23 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity101.73 m³·mol⁻¹ChemAxon
Polarizability39.14 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties
Predicted Kovats Retention Indices
Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
    • 

  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal  details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal  details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID108878  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound122070  
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Neto FC, Raftery D: Expanding Urinary Metabolite Annotation through Integrated Mass Spectral Similarity Networking. Anal Chem. 2021 Sep 7;93(35):12001-12010. doi: 10.1021/acs.analchem.1c02041. Epub 2021 Aug 26. [PubMed:34436864  ]