Showing metabocard for Indane (MMDBc0047707)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:38:57 UTC
Update Date2022-09-01 01:47:47 UTC
MiMeDB IDMMDBc0047707
Metabolite Identification
Common NameIndane
Description
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f08f8b58a80>


  Mrv1652305271900162D          

  9 10  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    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
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    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
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  2  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f08f8b58a80>

HMDB0059837
     RDKit          3D
Indane
 19 20  0  0  0  0  0  0  0  0999 V2000
    2.3279   -0.9301   -0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4821    0.4054    0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3532    1.1732    0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1038    0.6173    0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0803   -0.7175   -0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0557   -1.4822   -0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5580   -1.0125   -0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0556    0.3624   -0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2369    1.2337    0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1724   -1.6111   -0.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4833    0.8093    0.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5119    2.2337    0.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9099   -2.5358   -0.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9348   -1.1370    0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8014   -1.8064   -0.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1314    0.4770   -0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6848    0.5638   -1.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2529    2.2968    0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6639    1.0601    1.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  6  1  1  0
  9  4  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  1  0
  8 16  1  0
  8 17  1  0
  9 18  1  0
  9 19  1  0
M  END
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3D SDF for #<Metabolite:0x00007f08f8b58a80>


  Mrv1652305271900162D          

  9 10  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    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
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    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
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  2  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047707

> <DATABASE_NAME>
MIME

> <SMILES>
C1CC2=CC=CC=C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10/c1-2-5-9-7-3-6-8(9)4-1/h1-2,4-5H,3,6-7H2

> <INCHI_KEY>
PQNFLJBBNBOBRQ-UHFFFAOYSA-N

> <FORMULA>
C9H10

> <MOLECULAR_WEIGHT>
118.1757

> <EXACT_MASS>
118.07825032

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
14.102091923412186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dihydro-1H-indene

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
2.9809313570000002

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
38.9392

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
indan

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f08f8b58a80>

HMDB0059837
     RDKit          3D
Indane
 19 20  0  0  0  0  0  0  0  0999 V2000
    2.3279   -0.9301   -0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4821    0.4054    0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3532    1.1732    0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1038    0.6173    0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0803   -0.7175   -0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0557   -1.4822   -0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5580   -1.0125   -0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0556    0.3624   -0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2369    1.2337    0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1724   -1.6111   -0.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4833    0.8093    0.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5119    2.2337    0.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9099   -2.5358   -0.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9348   -1.1370    0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8014   -1.8064   -0.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1314    0.4770   -0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6848    0.5638   -1.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2529    2.2968    0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6639    1.0601    1.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  6  1  1  0
  9  4  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  1  0
  8 16  1  0
  8 17  1  0
  9 18  1  0
  9 19  1  0
M  END
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PDB for #<Metabolite:0x00007f08f8b58a80>

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    5                                                       
CONECT    3    6    7                                                       
CONECT    4    1    8                                                       
CONECT    5    2    9                                                       
CONECT    6    3    8                                                       
CONECT    7    3    9                                                       
CONECT    8    4    6    9                                                  
CONECT    9    5    7    8                                                  
MASTER        0    0    0    0    0    0    0    0    9    0   20    0
END
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3D PDB for #<Metabolite:0x00007f08f8b58a80>

COMPND    HMDB0059837
HETATM    1  C1  UNL     1       2.328  -0.930  -0.090  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.482   0.405   0.182  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.353   1.173   0.346  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.104   0.617   0.240  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.080  -0.718  -0.031  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.056  -1.482  -0.195  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.558  -1.013  -0.084  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.056   0.362  -0.558  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.237   1.234   0.375  1.00  0.00           C  
HETATM   10  H1  UNL     1       3.172  -1.611  -0.234  1.00  0.00           H  
HETATM   11  H2  UNL     1       3.483   0.809   0.259  1.00  0.00           H  
HETATM   12  H3  UNL     1       1.512   2.234   0.562  1.00  0.00           H  
HETATM   13  H4  UNL     1       0.910  -2.536  -0.409  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.935  -1.137   0.939  1.00  0.00           H  
HETATM   15  H6  UNL     1      -1.801  -1.806  -0.783  1.00  0.00           H  
HETATM   16  H7  UNL     1      -3.131   0.477  -0.436  1.00  0.00           H  
HETATM   17  H8  UNL     1      -1.685   0.564  -1.585  1.00  0.00           H  
HETATM   18  H9  UNL     1      -1.253   2.297   0.099  1.00  0.00           H  
HETATM   19  H10 UNL     1      -1.664   1.060   1.401  1.00  0.00           H  
CONECT    1    2    2    6   10
CONECT    2    3   11
CONECT    3    4    4   12
CONECT    4    5    9
CONECT    5    6    6    7
CONECT    6   13
CONECT    7    8   14   15
CONECT    8    9   16   17
CONECT    9   18   19
END
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SMILES for #<Metabolite:0x00007f08f8b58a80>

C1CC2=CC=CC=C2C1
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INCHI for #<Metabolite:0x00007f08f8b58a80>

InChI=1S/C9H10/c1-2-5-9-7-3-6-8(9)4-1/h1-2,4-5H,3,6-7H2
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SynonymsNot Available
Chemical FormulaC9H10
Average Molecular Weight118.1757
Monoisotopic Molecular Weight118.07825032
IUPAC Name2,3-dihydro-1H-indene
Traditional Nameindan
CAS Registry NumberNot Available
SMILES
C1CC2=CC=CC=C2C1
InChI Identifier
InChI=1S/C9H10/c1-2-5-9-7-3-6-8(9)4-1/h1-2,4-5H,3,6-7H2
InChI KeyPQNFLJBBNBOBRQ-UHFFFAOYSA-N