Showing metabocard for Indane (MMDBc0047707)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:38:57 UTC
Update Date2024-04-30 20:28:57 UTC
Metabolite IDMMDBc0047707
Metabolite Identification
Common NameIndane
DescriptionIndane, also known as benzocyclopentane or indan, belongs to the class of organic compounds known as indanes. Indanes are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring. Indane is possibly neutral.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f46bb5ad3f0>


  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:0x00007f46bb5ad3f0>

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:0x00007f46bb5ad3f0>


  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

$$$$
Download

3D-SDF for #<Metabolite:0x00007f46bb5ad3f0>

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:0x00007f46bb5ad3f0>

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:0x00007f46bb5ad3f0>

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:0x00007f46bb5ad3f0>

C1CC2=CC=CC=C2C1
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INCHI for #<Metabolite:0x00007f46bb5ad3f0>

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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Synonyms
ValueSource
BenzocyclopentaneChEBI
IndanChEBI
Molecular FormulaC9H10
Average Mass118.1757
Monoisotopic Mass118.07825032
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