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Showing metabocard for 1-Heptanol (HMDB0031479)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:43:34 UTC
Update Date2023-02-21 17:20:37 UTC
HMDB IDHMDB0031479
Secondary Accession Numbers
  • HMDB31479
Metabolite Identification
Common Name1-Heptanol
Description1-Heptanol is found in alcoholic beverages. 1-Heptanol is found in a few essential oils, e.g. Rosa rugosa. Also present in roasted peanut, roasted filbert, plum brandy, rice bran, cooked rice, peated malt, Bourbon vanilla, banana, morello cherry, orange, guava fruit, pineapple and plum. 1-Heptanol is a flavouring ingredient.1-Heptanol is an alcohol with a seven carbon chain and the structural formula of CH3(CH2)6OH. It is a clear colorless liquid that is very slightly soluble in water, but miscible with ether and ethanol
Structure
Data?1677000037
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031479 (1-Heptanol)


  Mrv1652303202018592D          

  8  7  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
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3D MOL for HMDB0031479 (1-Heptanol)

HMDB0031479
     RDKit          3D
1-Heptanol
 24 23  0  0  0  0  0  0  0  0999 V2000
    3.1593    0.4504   -0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8003   -0.1048    0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4827   -0.8104    0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3666    0.1384    0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9687   -0.5931    0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0153    0.4287   -0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3941   -0.1903   -0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3674    0.7271   -0.5166 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5333   -0.3153   -1.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0366    1.1446   -0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3901    1.0486   -1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5855   -0.8748    0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8658    0.6587    1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2945   -1.0876    1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484   -1.7405   -0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3176    0.9445    0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4777    0.4832   -0.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1703   -1.0184    1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9901   -1.4383   -0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7456    0.8389   -1.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0312    1.2822    0.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3598   -1.0535   -0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5892   -0.5252    0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1266    1.6070   -0.1412 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
  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
  7 22  1  0
  7 23  1  0
  8 24  1  0
M  END
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3D SDF for HMDB0031479 (1-Heptanol)


  Mrv1652303202018592D          

  8  7  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031479

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3

> <INCHI_KEY>
BBMCTIGTTCKYKF-UHFFFAOYSA-N

> <FORMULA>
C7H16O

> <MOLECULAR_WEIGHT>
116.2013

> <EXACT_MASS>
116.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
15.334048406473139

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptan-1-ol

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
2.139027941

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.843942822143063

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922594095946238

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
35.9379

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptanol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031479 (1-Heptanol)

HMDB0031479
     RDKit          3D
1-Heptanol
 24 23  0  0  0  0  0  0  0  0999 V2000
    3.1593    0.4504   -0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8003   -0.1048    0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4827   -0.8104    0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3666    0.1384    0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9687   -0.5931    0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0153    0.4287   -0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3941   -0.1903   -0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3674    0.7271   -0.5166 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5333   -0.3153   -1.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0366    1.1446   -0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3901    1.0486   -1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5855   -0.8748    0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8658    0.6587    1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2945   -1.0876    1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484   -1.7405   -0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3176    0.9445    0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4777    0.4832   -0.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1703   -1.0184    1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9901   -1.4383   -0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7456    0.8389   -1.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0312    1.2822    0.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3598   -1.0535   -0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5892   -0.5252    0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1266    1.6070   -0.1412 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
  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
  7 22  1  0
  7 23  1  0
  8 24  1  0
M  END
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PDB for HMDB0031479 (1-Heptanol)

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+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 HMDB0031479 (1-Heptanol)

COMPND    HMDB0031479
HETATM    1  C1  UNL     1       3.159   0.450  -0.819  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.800  -0.105   0.515  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.483  -0.810   0.559  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.367   0.138   0.175  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.969  -0.593   0.225  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.015   0.429  -0.171  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.394  -0.190  -0.157  1.00  0.00           C  
HETATM    8  O1  UNL     1      -4.367   0.727  -0.517  1.00  0.00           O  
HETATM    9  H1  UNL     1       3.533  -0.315  -1.531  1.00  0.00           H  
HETATM   10  H2  UNL     1       4.037   1.145  -0.660  1.00  0.00           H  
HETATM   11  H3  UNL     1       2.390   1.049  -1.307  1.00  0.00           H  
HETATM   12  H4  UNL     1       3.586  -0.875   0.773  1.00  0.00           H  
HETATM   13  H5  UNL     1       2.866   0.659   1.292  1.00  0.00           H  
HETATM   14  H6  UNL     1       1.294  -1.088   1.627  1.00  0.00           H  
HETATM   15  H7  UNL     1       1.448  -1.741  -0.012  1.00  0.00           H  
HETATM   16  H8  UNL     1       0.318   0.945   0.906  1.00  0.00           H  
HETATM   17  H9  UNL     1       0.478   0.483  -0.880  1.00  0.00           H  
HETATM   18  H10 UNL     1      -1.170  -1.018   1.224  1.00  0.00           H  
HETATM   19  H11 UNL     1      -0.990  -1.438  -0.489  1.00  0.00           H  
HETATM   20  H12 UNL     1      -1.746   0.839  -1.159  1.00  0.00           H  
HETATM   21  H13 UNL     1      -2.031   1.282   0.535  1.00  0.00           H  
HETATM   22  H14 UNL     1      -3.360  -1.054  -0.870  1.00  0.00           H  
HETATM   23  H15 UNL     1      -3.589  -0.525   0.881  1.00  0.00           H  
HETATM   24  H16 UNL     1      -4.127   1.607  -0.141  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   22   23
CONECT    8   24
END
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SMILES for HMDB0031479 (1-Heptanol)

CCCCCCCO
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INCHI for HMDB0031479 (1-Heptanol)

InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-Hydroxy heptaneChEBI
Alcohol C-7ChEBI
Enanthic alcoholChEBI
Enanthyl alcoholChEBI
FEMA 2548ChEBI
GentanolChEBI
Heptan-1-olChEBI
Heptane-1-olChEBI
HeptanolChEBI
Heptyl alcoholChEBI
Hydroxy heptaneChEBI
N-Heptan-1-olChEBI
N-HeptanolChEBI
N-Heptanol-1ChEBI
N-Heptyl alcoholChEBI
Alcohol, heptylMeSH
1 HeptanolMeSH
N HeptanolMeSH
Heptyl alcohol, 8ciHMDB
1-HeptanolMeSH
Chemical FormulaC7H16O
Average Molecular Weight116.2013
Monoisotopic Molecular Weight116.120115134
IUPAC Nameheptan-1-ol
Traditional Nameheptanol
CAS Registry Number111-70-6
SMILES
CCCCCCCO
InChI Identifier
InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3
InChI KeyBBMCTIGTTCKYKF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentFatty alcohols
Alternative Parents
Substituents
  • Fatty alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-34.1 °CNot Available
Boiling Point175.00 to 176.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1.67 mg/mL at 25 °CNot Available
LogP2.62Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.32 g/LALOGPS
logP2.53ALOGPS
logP2.14ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)16.84ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity35.94 m³·mol⁻¹ChemAxon
Polarizability15.33 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
DarkChem[M+H]+126.1831661259
DarkChem[M-H]-123.02931661259
DeepCCS[M+H]+133.58630932474
DeepCCS[M-H]-131.30830932474
DeepCCS[M-2H]-167.19630932474
DeepCCS[M+Na]+142.09630932474
AllCCS[M+H]+129.032859911
AllCCS[M+H-H2O]+124.732859911
AllCCS[M+NH4]+132.932859911
AllCCS[M+Na]+134.132859911
AllCCS[M-H]-132.432859911
AllCCS[M+Na-2H]-135.632859911
AllCCS[M+HCOO]-139.232859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.4.16 minutes32390414
Predicted by Siyang on May 30, 202212.6907 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20227.35 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid29.0 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1811.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid401.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid147.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid244.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid308.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid519.7 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 Acid524.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)101.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1108.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid356.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1240.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid388.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid340.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate447.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA365.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water42.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-HeptanolCCCCCCCO1426.1Standard polar33892256
1-HeptanolCCCCCCCO965.1Standard non polar33892256
1-HeptanolCCCCCCCO971.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-Heptanol,1TMS,isomer #1CCCCCCCO[Si](C)(C)C1080.5Semi standard non polar33892256
1-Heptanol,1TBDMS,isomer #1CCCCCCCO[Si](C)(C)C(C)(C)C1286.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 1-Heptanol EI-B (Non-derivatized)splash10-0596-9000000000-93440ca41816ed93e8b52017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Heptanol EI-B (Non-derivatized)splash10-0006-9000000000-d5f79579e8c1fb0a32e52017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Heptanol CI-B (Non-derivatized)splash10-0002-9200000000-b7cf5d50ed7cd0f902e22017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Heptanol EI-B (Non-derivatized)splash10-0596-9000000000-7ad1437199575e596cd72017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Heptanol EI-B (Non-derivatized)splash10-0abc-9000000000-ceab83b0d081a68b9a5f2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Heptanol CI-B (Non-derivatized)splash10-006t-9000000000-a85a7669aa0611f3ad112017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Heptanol EI-B (Non-derivatized)splash10-0596-9000000000-9bf66315002a7c8116432017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Heptanol EI-B (Non-derivatized)splash10-052f-9000000000-89db7fcf8c9317d5c8112017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Heptanol EI-B (Non-derivatized)splash10-0596-9000000000-93440ca41816ed93e8b52018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Heptanol EI-B (Non-derivatized)splash10-0006-9000000000-d5f79579e8c1fb0a32e52018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Heptanol CI-B (Non-derivatized)splash10-0002-9200000000-b7cf5d50ed7cd0f902e22018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Heptanol EI-B (Non-derivatized)splash10-0596-9000000000-7ad1437199575e596cd72018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Heptanol EI-B (Non-derivatized)splash10-0abc-9000000000-ceab83b0d081a68b9a5f2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Heptanol CI-B (Non-derivatized)splash10-006t-9000000000-a85a7669aa0611f3ad112018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Heptanol EI-B (Non-derivatized)splash10-0596-9000000000-9bf66315002a7c8116432018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Heptanol EI-B (Non-derivatized)splash10-052f-9000000000-89db7fcf8c9317d5c8112018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Heptanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6u-9000000000-4e9ba43d6b76ef01e98a2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Heptanol GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9300000000-af3585ef94af57c9a5af2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Heptanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Heptanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0abc-9000000000-813bf5bdd7bd19f566f92015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Heptanol QTOF 4V, positive-QTOFsplash10-0a4i-9000000000-8075b68ebef74d198fce2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Heptanol QTOF 5V, positive-QTOFsplash10-0a4i-9000000000-b67b36b00354f7b9ba812020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Heptanol QTOF 7V, positive-QTOFsplash10-0a4i-9000000000-7706529e417ccd790c092020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Heptanol QTOF 10V, positive-QTOFsplash10-0a4i-9000000000-ad42ce666e0e49c948f72020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Heptanol QTOF 15V, positive-QTOFsplash10-052f-9000000000-0468293f2114bb92d8382020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Heptanol QTOF 17V, positive-QTOFsplash10-052f-9000000000-dd57216fa973cd4f33112020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Heptanol QTOF 20V, positive-QTOFsplash10-0006-9000000000-da7960383106cc4e6fea2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Heptanol QTOF 23V, positive-QTOFsplash10-0006-9000000000-c1aa258a02709ec3c8392020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Heptanol QTOF 25V, positive-QTOFsplash10-0006-9000000000-86df45b61d0e76a31cdb2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Heptanol QTOF 27V, positive-QTOFsplash10-0006-9000000000-0afb793cfebb4e917fa82020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Heptanol QTOF 30V, positive-QTOFsplash10-0006-9000000000-88eea0f868f922daf93f2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Heptanol QTOF 33V, positive-QTOFsplash10-000f-9000000000-88e18688ec15e3b0121c2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Heptanol QTOF 35V, positive-QTOFsplash10-000f-9000000000-481827de337dd0ba72cc2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Heptanol QTOF 40V, positive-QTOFsplash10-000l-9000000000-e841664fa2de21e068a42020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Heptanol QTOF 45V, positive-QTOFsplash10-000i-9000000000-7643279d4b7f6155c8c72020-07-22HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Heptanol 10V, Positive-QTOFsplash10-00kb-9600000000-fdb7b89adbde443f8a592016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Heptanol 20V, Positive-QTOFsplash10-0002-9200000000-bbb4489b26abd8785fea2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Heptanol 40V, Positive-QTOFsplash10-052f-9000000000-ea14a8ed4a036aeea67a2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Heptanol 10V, Negative-QTOFsplash10-014i-3900000000-4de6b8b8443185a81d072016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Heptanol 20V, Negative-QTOFsplash10-014i-9700000000-ae0bab9e84d3e7f4245c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Heptanol 40V, Negative-QTOFsplash10-00kn-9000000000-4a8f8f7277aba7c165ab2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Heptanol 10V, Positive-QTOFsplash10-0a4l-9000000000-1a751fc501ad504fc16d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Heptanol 20V, Positive-QTOFsplash10-052f-9000000000-8c0ffcbb8c531e8ca6ed2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Heptanol 40V, Positive-QTOFsplash10-0006-9000000000-1d3f17789e66dfa508b02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Heptanol 10V, Negative-QTOFsplash10-014i-0900000000-17b499e45ef26c65acab2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothPervasive Developmental Disorder Not Otherwise Specified details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothAutism details
Associated Disorders and Diseases
Disease References
Pervasive developmental disorder not otherwise specified
  1. De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Autism
  1. De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008053
KNApSAcK IDC00035700
Chemspider ID7837
KEGG Compound IDNot Available
BioCyc IDCPD-9057
BiGG IDNot Available
Wikipedia Link1-Heptanol
METLIN IDNot Available
PubChem Compound8129
PDB IDHE4
ChEBI ID43003
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1014251
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.