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Showing metabocard for Indane (HMDB0059837)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2013-03-07 21:32:14 UTC
Update Date2022-03-07 03:17:37 UTC
HMDB IDHMDB0059837
Secondary Accession Numbers
  • HMDB59837
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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059837 (Indane)


  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 HMDB0059837 (Indane)

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
Download

3D SDF for HMDB0059837 (Indane)


  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>
HMDB0059837

> <DATABASE_NAME>
hmdb

> <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 HMDB0059837 (Indane)

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
Download

PDB for HMDB0059837 (Indane)

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 HMDB0059837 (Indane)

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 HMDB0059837 (Indane)

C1CC2=CC=CC=C2C1
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INCHI for HMDB0059837 (Indane)

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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View in JSmolView Stereo Labels
Synonyms
ValueSource
BenzocyclopentaneChEBI
IndanChEBI
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
Chemical Taxonomy
Description 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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassIndanes
Sub ClassNot Available
Direct ParentIndanes
Alternative Parents
Substituents
  • Indane
  • Aromatic hydrocarbon
  • Polycyclic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot 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
Water Solubility0.085 g/LALOGPS
logP2.97ALOGPS
logP2.98ChemAxon
logS-3.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity38.94 m³·mol⁻¹ChemAxon
Polarizability14.1 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+122.68431661259
DarkChem[M-H]-119.75331661259
DeepCCS[M+H]+125.49830932474
DeepCCS[M-H]-123.03230932474
DeepCCS[M-2H]-159.50530932474
DeepCCS[M+Na]+134.37530932474
AllCCS[M+H]+124.432859911
AllCCS[M+H-H2O]+119.532859911
AllCCS[M+NH4]+129.032859911
AllCCS[M+Na]+130.432859911
AllCCS[M-H]-123.932859911
AllCCS[M+Na-2H]-125.432859911
AllCCS[M+HCOO]-127.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
IndaneC1CC2=CC=CC=C2C11373.7Standard polar33892256
IndaneC1CC2=CC=CC=C2C11006.9Standard non polar33892256
IndaneC1CC2=CC=CC=C2C11032.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Indane CI-B (Non-derivatized)splash10-014i-0900000000-c4f25413e43c418a8a152017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Indane CI-B (Non-derivatized)splash10-014i-0900000000-c4f25413e43c418a8a152018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Indane GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-6900000000-45585a09cb429e54d5622016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Indane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Indane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indane 10V, Positive-QTOFsplash10-014i-0900000000-765d1f88eee579054b3b2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indane 20V, Positive-QTOFsplash10-014i-0900000000-8d31273327ab0bfb84542016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indane 40V, Positive-QTOFsplash10-0v03-9400000000-6abd66b88bde13bea8672016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indane 10V, Negative-QTOFsplash10-014i-0900000000-2c0b692346da0f39d0792016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indane 20V, Negative-QTOFsplash10-014i-0900000000-2c0b692346da0f39d0792016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indane 40V, Negative-QTOFsplash10-014i-4900000000-44a33967eaa8873d34c92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indane 10V, Positive-QTOFsplash10-014i-1900000000-2192e6aabad7e29439772021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indane 20V, Positive-QTOFsplash10-00kf-9500000000-5f25a9fb5b06661aa0042021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indane 40V, Positive-QTOFsplash10-002f-9100000000-321dac830e8e1d5457f22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indane 10V, Negative-QTOFsplash10-014i-0900000000-4acee3e1817056f356bb2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indane 20V, Negative-QTOFsplash10-014i-0900000000-4acee3e1817056f356bb2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indane 40V, Negative-QTOFsplash10-014i-4900000000-16b7a69c71926dadaf5a2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkIndane
METLIN IDNot Available
PubChem Compound10326
PDB IDNot Available
ChEBI ID37911
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. Xue WJ, Li Q, Gao FF, Zhu YP, Wang JG, Zhang W, Wu AX: Diversity-oriented synthesis of chromenes via metal-free domino reactions from ketones and phenols. ACS Comb Sci. 2012 Aug 13;14(8):478-83. doi: 10.1021/co3000506. Epub 2012 Jul 9. [PubMed:22741920 ]