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Showing metabocard for Hexahydroindan (HMDB0253139)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 11:20:51 UTC
Update Date2021-09-26 23:06:09 UTC
HMDB IDHMDB0253139
Secondary Accession NumbersNone
Metabolite Identification
Common NameHexahydroindan
Descriptionhydrindane belongs to the class of organic compounds known as polycyclic hydrocarbons. These are polycyclic organic compounds made up only of carbon and hydrogen atoms. Based on a literature review a significant number of articles have been published on hydrindane. This compound has been identified in human blood as reported by (PMID: 31557052 ). Hexahydroindan is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Hexahydroindan is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0253139 (Hexahydroindan)


  Mrv1652309112113212D          

  9 10  0  0  0  0            999 V2000
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    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
    1.9233    1.1104    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
    0.6538    1.5229    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    1.9354    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  2  1  0  0  0  0
  2  3  1  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
M  END
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3D MOL for HMDB0253139 (Hexahydroindan)

HMDB0253139
     RDKit          3D
Hexahydroindan
 25 26  0  0  0  0  0  0  0  0999 V2000
   -1.8477    1.1806    0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1268   -0.2325   -0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2675   -1.2056    0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1403   -0.8084    0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0656   -1.3014   -0.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2300   -0.3317   -0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8974    0.7777    0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4260    0.6384    0.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3975    1.4550   -0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8897    1.1866    1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5430    1.9180   -0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1873   -0.4390   -0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8568   -0.2835   -1.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2651   -2.1592   -0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7659   -1.5143    1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4911   -1.2754    1.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3664   -2.3211   -0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5526   -1.3393   -1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1422   -0.9006   -0.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4115    0.0416   -1.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4144    0.5622    1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2113    1.7787    0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1647    1.0309    1.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2259    1.0355   -1.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1402    2.5068   -0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  1  1  0
  8  4  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
M  END
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3D SDF for HMDB0253139 (Hexahydroindan)


  Mrv1652309112113212D          

  9 10  0  0  0  0            999 V2000
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    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
    1.9233    1.1104    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
    0.6538    1.5229    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    1.9354    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  2  1  0  0  0  0
  2  3  1  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253139

> <DATABASE_NAME>
hmdb

> <SMILES>
C1CC2CCCCC2C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H16/c1-2-5-9-7-3-6-8(9)4-1/h8-9H,1-7H2

> <INCHI_KEY>
BNRNAKTVFSZAFA-UHFFFAOYSA-N

> <FORMULA>
C9H16

> <MOLECULAR_WEIGHT>
124.227

> <EXACT_MASS>
124.125200515

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
16.063851438635517

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octahydro-1H-indene

> <ALOGPS_LOGP>
4.43

> <JCHEM_LOGP>
3.222292945

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
39.501999999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydrindane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0253139 (Hexahydroindan)

HMDB0253139
     RDKit          3D
Hexahydroindan
 25 26  0  0  0  0  0  0  0  0999 V2000
   -1.8477    1.1806    0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1268   -0.2325   -0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2675   -1.2056    0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1403   -0.8084    0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0656   -1.3014   -0.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2300   -0.3317   -0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8974    0.7777    0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4260    0.6384    0.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3975    1.4550   -0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8897    1.1866    1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5430    1.9180   -0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1873   -0.4390   -0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8568   -0.2835   -1.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2651   -2.1592   -0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7659   -1.5143    1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4911   -1.2754    1.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3664   -2.3211   -0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5526   -1.3393   -1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1422   -0.9006   -0.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4115    0.0416   -1.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4144    0.5622    1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2113    1.7787    0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1647    1.0309    1.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2259    1.0355   -1.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1402    2.5068   -0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  1  1  0
  8  4  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
M  END
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PDB for HMDB0253139 (Hexahydroindan)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.220   2.843   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   3.613   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
CONECT    1    2    9                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    4    9                                                  
CONECT    9    8    1                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   20    0
END
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3D PDB for HMDB0253139 (Hexahydroindan)

COMPND    HMDB0253139
HETATM    1  C1  UNL     1      -1.848   1.181   0.074  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.127  -0.232  -0.357  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.268  -1.206   0.361  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.140  -0.808   0.565  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.066  -1.301  -0.527  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.230  -0.332  -0.537  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.897   0.778   0.405  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.426   0.638   0.636  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.398   1.455  -0.341  1.00  0.00           C  
HETATM   10  H1  UNL     1      -1.890   1.187   1.198  1.00  0.00           H  
HETATM   11  H2  UNL     1      -2.543   1.918  -0.305  1.00  0.00           H  
HETATM   12  H3  UNL     1      -3.187  -0.439  -0.175  1.00  0.00           H  
HETATM   13  H4  UNL     1      -1.857  -0.284  -1.452  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.265  -2.159  -0.247  1.00  0.00           H  
HETATM   15  H6  UNL     1      -1.766  -1.514   1.326  1.00  0.00           H  
HETATM   16  H7  UNL     1       0.491  -1.275   1.533  1.00  0.00           H  
HETATM   17  H8  UNL     1       1.366  -2.321  -0.268  1.00  0.00           H  
HETATM   18  H9  UNL     1       0.553  -1.339  -1.503  1.00  0.00           H  
HETATM   19  H10 UNL     1       3.142  -0.901  -0.225  1.00  0.00           H  
HETATM   20  H11 UNL     1       2.412   0.042  -1.576  1.00  0.00           H  
HETATM   21  H12 UNL     1       2.414   0.562   1.371  1.00  0.00           H  
HETATM   22  H13 UNL     1       2.211   1.779   0.062  1.00  0.00           H  
HETATM   23  H14 UNL     1       0.165   1.031   1.654  1.00  0.00           H  
HETATM   24  H15 UNL     1      -0.226   1.036  -1.367  1.00  0.00           H  
HETATM   25  H16 UNL     1      -0.140   2.507  -0.305  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12   13
CONECT    3    4   14   15
CONECT    4    5    8   16
CONECT    5    6   17   18
CONECT    6    7   19   20
CONECT    7    8   21   22
CONECT    8    9   23
CONECT    9   24   25
END
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SMILES for HMDB0253139 (Hexahydroindan)

C1CC2CCCCC2C1
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INCHI for HMDB0253139 (Hexahydroindan)

InChI=1S/C9H16/c1-2-5-9-7-3-6-8(9)4-1/h8-9H,1-7H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Bicyclo[4.3.0]nonaneChEBI
HexahydroindanChEBI
HydrindanChEBI
Bicyclo(4.3.0)nonaneMeSH
cis-HydrindaneMeSH
Chemical FormulaC9H16
Average Molecular Weight124.227
Monoisotopic Molecular Weight124.125200515
IUPAC Nameoctahydro-1H-indene
Traditional Namehydrindane
CAS Registry NumberNot Available
SMILES
C1CC2CCCCC2C1
InChI Identifier
InChI=1S/C9H16/c1-2-5-9-7-3-6-8(9)4-1/h8-9H,1-7H2
InChI KeyBNRNAKTVFSZAFA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as polycyclic hydrocarbons. These are polycyclic organic compounds made up only of carbon and hydrogen atoms.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassPolycyclic hydrocarbons
Sub ClassNot Available
Direct ParentPolycyclic hydrocarbons
Alternative Parents
Substituents
  • Polycyclic hydrocarbon
  • Saturated hydrocarbon
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
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
logP4.43ALOGPS
logP3.22ChemAxon
logS-4.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity39.5 m³·mol⁻¹ChemAxon
Polarizability16.06 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
DeepCCS[M+H]+134.55730932474
DeepCCS[M-H]-132.25430932474
DeepCCS[M-2H]-168.42230932474
DeepCCS[M+Na]+143.42830932474
AllCCS[M+H]+129.032859911
AllCCS[M+H-H2O]+124.332859911
AllCCS[M+NH4]+133.432859911
AllCCS[M+Na]+134.732859911
AllCCS[M-H]-130.632859911
AllCCS[M+Na-2H]-132.432859911
AllCCS[M+HCOO]-134.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
HexahydroindanC1CC2CCCCC2C11091.8Standard polar33892256
HexahydroindanC1CC2CCCCC2C1999.6Standard non polar33892256
HexahydroindanC1CC2CCCCC2C1976.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Hexahydroindan GC-MS (Non-derivatized) - 70eV, Positivesplash10-001j-9100000000-34e9267a6455d490fd652021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hexahydroindan 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 - Hexahydroindan 10V, Positive-QTOFsplash10-00o0-9200000000-28e65d8182f7a23e7fde2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexahydroindan 20V, Positive-QTOFsplash10-053v-9000000000-aa8d9897c8535d079bd82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexahydroindan 40V, Positive-QTOFsplash10-052f-9000000000-0e99e16ea3d0bc7b220b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexahydroindan 10V, Negative-QTOFsplash10-00di-0900000000-06652a70e87fd70d72e82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexahydroindan 20V, Negative-QTOFsplash10-00di-0900000000-06652a70e87fd70d72e82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexahydroindan 40V, Negative-QTOFsplash10-00xr-0900000000-46e3b3cbb1ac316d88412021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected 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 ID9902
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10325
PDB IDNot Available
ChEBI ID49301
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1664401
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]