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Showing metabocard for Heptanenitrile (HMDB0303164)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 23:53:35 UTC
Update Date2021-09-23 23:53:35 UTC
HMDB IDHMDB0303164
Secondary Accession NumbersNone
Metabolite Identification
Common NameHeptanenitrile
DescriptionHeptanenitrile is a member of the class of compounds known as nitriles. Nitriles are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N. Heptanenitrile can be found in kohlrabi, which makes heptanenitrile a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303164 (Heptanenitrile)


  Mrv0541 02241214562D          

  8  7  0  0  0  0            999 V2000
   -0.3292   -1.4434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3292    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3292    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  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
M  END
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3D MOL for HMDB0303164 (Heptanenitrile)

HMDB0303164
     RDKit          3D
Heptanenitrile
 21 20  0  0  0  0  0  0  0  0999 V2000
   -2.8861    0.9077    0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7450    0.0976    0.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6148   -0.0474   -0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4468   -0.8679    0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6530   -1.1230   -0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3242    0.1940   -0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7325    0.9310    0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0655    1.5183    1.3313 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6979    1.9917    0.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7851    0.6702    0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1384    0.6377   -0.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1369   -0.9137    1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4037    0.5596    1.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2751    0.9149   -0.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0076   -0.6453   -1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0062   -1.8435    0.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7554   -0.3372    1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899   -1.6674    0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4927   -1.7509   -1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6138    0.7993   -1.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2228   -0.0258   -1.4437 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  3  0
  1  9  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
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
M  END
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3D SDF for HMDB0303164 (Heptanenitrile)


  Mrv0541 02241214562D          

  8  7  0  0  0  0            999 V2000
   -0.3292   -1.4434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3292    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3292    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  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
M  END
> <DATABASE_ID>
HMDB0303164

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC#N

> <INCHI_IDENTIFIER>
InChI=1S/C7H13N/c1-2-3-4-5-6-7-8/h2-6H2,1H3

> <INCHI_KEY>
SDAXRHHPNYTELL-UHFFFAOYSA-N

> <FORMULA>
C7H13N

> <MOLECULAR_WEIGHT>
111.1848

> <EXACT_MASS>
111.104799421

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.203250245592367

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptanenitrile

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
2.3134136593333334

> <ALOGPS_LOGS>
-1.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
34.6539

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptanenitrile

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303164 (Heptanenitrile)

HMDB0303164
     RDKit          3D
Heptanenitrile
 21 20  0  0  0  0  0  0  0  0999 V2000
   -2.8861    0.9077    0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7450    0.0976    0.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6148   -0.0474   -0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4468   -0.8679    0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6530   -1.1230   -0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3242    0.1940   -0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7325    0.9310    0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0655    1.5183    1.3313 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6979    1.9917    0.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7851    0.6702    0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1384    0.6377   -0.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1369   -0.9137    1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4037    0.5596    1.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2751    0.9149   -0.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0076   -0.6453   -1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0062   -1.8435    0.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7554   -0.3372    1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899   -1.6674    0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4927   -1.7509   -1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6138    0.7993   -1.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2228   -0.0258   -1.4437 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  3  0
  1  9  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
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
M  END
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PDB for HMDB0303164 (Heptanenitrile)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  N   UNK     0      -0.615  -2.694   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -2.001  -1.924   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.001  -0.384   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.615   0.384   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.615   1.924   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.615   2.694   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.001   1.924   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.001   0.384   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0303164 (Heptanenitrile)

COMPND    HMDB0303164
HETATM    1  C1  UNL     1      -2.886   0.908   0.228  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.745   0.098   0.763  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.615  -0.047  -0.233  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.447  -0.868   0.420  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.653  -1.123  -0.412  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.324   0.194  -0.804  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.732   0.931   0.389  1.00  0.00           C  
HETATM    8  N1  UNL     1       3.066   1.518   1.331  1.00  0.00           N  
HETATM    9  H1  UNL     1      -2.698   1.992   0.366  1.00  0.00           H  
HETATM   10  H2  UNL     1      -3.785   0.670   0.837  1.00  0.00           H  
HETATM   11  H3  UNL     1      -3.138   0.638  -0.813  1.00  0.00           H  
HETATM   12  H4  UNL     1      -2.137  -0.914   1.002  1.00  0.00           H  
HETATM   13  H5  UNL     1      -1.404   0.560   1.712  1.00  0.00           H  
HETATM   14  H6  UNL     1      -0.275   0.915  -0.641  1.00  0.00           H  
HETATM   15  H7  UNL     1      -1.008  -0.645  -1.097  1.00  0.00           H  
HETATM   16  H8  UNL     1      -0.006  -1.843   0.697  1.00  0.00           H  
HETATM   17  H9  UNL     1       0.755  -0.337   1.351  1.00  0.00           H  
HETATM   18  H10 UNL     1       2.390  -1.667   0.236  1.00  0.00           H  
HETATM   19  H11 UNL     1       1.493  -1.751  -1.289  1.00  0.00           H  
HETATM   20  H12 UNL     1       1.614   0.799  -1.393  1.00  0.00           H  
HETATM   21  H13 UNL     1       3.223  -0.026  -1.444  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12   13
CONECT    3    4   14   15
CONECT    4    5   16   17
CONECT    5    6   18   19
CONECT    6    7   20   21
CONECT    7    8    8    8
END
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SMILES for HMDB0303164 (Heptanenitrile)

CCCCCCC#N
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INCHI for HMDB0303164 (Heptanenitrile)

InChI=1S/C7H13N/c1-2-3-4-5-6-7-8/h2-6H2,1H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC7H13N
Average Molecular Weight111.1848
Monoisotopic Molecular Weight111.104799421
IUPAC Nameheptanenitrile
Traditional Nameheptanenitrile
CAS Registry NumberNot Available
SMILES
CCCCCCC#N
InChI Identifier
InChI=1S/C7H13N/c1-2-3-4-5-6-7-8/h2-6H2,1H3
InChI KeySDAXRHHPNYTELL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitriles. Nitriles are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassOrganic cyanides
Direct ParentNitriles
Alternative Parents
Substituents
  • Nitrile
  • Carbonitrile
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
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
logP2.2ALOGPS
logP2.31ChemAxon
logS-1.4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area23.79 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity34.65 m³·mol⁻¹ChemAxon
Polarizability14.2 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+127.91632859911
AllCCS[M+H-H2O]+123.63832859911
AllCCS[M+Na]+133.05932859911
AllCCS[M+NH4]+131.90732859911
AllCCS[M-H]-131.81432859911
AllCCS[M+Na-2H]-134.98532859911
AllCCS[M+HCOO]-138.5132859911
DeepCCS[M+H]+136.3630932474
DeepCCS[M-H]-134.430932474
DeepCCS[M-2H]-169.9130932474
DeepCCS[M+Na]+144.41730932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202216.3955 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.9 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1961.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid601.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid229.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid421.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid338.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid653.9 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid680.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)163.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1421.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid435.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1372.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid460.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid448.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate616.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA538.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water59.8 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008157
KNApSAcK IDNot Available
Chemspider ID11866
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 ReferencesNot Available