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Showing metabocard for 4-Aminohex-5-ynoic acid (HMDB0252607)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 10:32:03 UTC
Update Date2021-09-26 23:05:18 UTC
HMDB IDHMDB0252607
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Aminohex-5-ynoic acid
Description4-Aminohex-5-ynoic acid, also known as gamma-acetylenic gaba or 4-aminohexynoate, belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom. Based on a literature review a small amount of articles have been published on 4-Aminohex-5-ynoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-aminohex-5-ynoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Aminohex-5-ynoic acid 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 HMDB0252607 (4-Aminohex-5-ynoic acid)


  Mrv1652309112112322D          

  9  8  0  0  0  0            999 V2000
    1.7605    1.0164    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
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 N   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  2  0  0  0  0
  6  8  1  0  0  0  0
  3  9  1  0  0  0  0
M  END
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3D MOL for HMDB0252607 (4-Aminohex-5-ynoic acid)

HMDB0252607
     RDKit          3D
4-Aminohex-5-ynoic acid
 18 17  0  0  0  0  0  0  0  0999 V2000
   -2.3493    1.7994   -0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8134    0.7165   -0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1469   -0.5816   -0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8707   -1.5277    0.6308 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2554   -0.4781    0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9836    0.5813   -0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3672    0.7664    0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1097    1.6100   -0.4409 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7993    0.0027    1.1865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8096    2.7522    0.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1104   -0.8992   -1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2908   -2.3464    0.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8278   -1.7036    0.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1350   -0.1768    1.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7654   -1.4604    0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0243    0.2573   -1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4019    1.5126   -0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3772   -0.8244    1.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  1 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
  6 17  1  0
  9 18  1  0
M  END
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3D SDF for HMDB0252607 (4-Aminohex-5-ynoic acid)


  Mrv1652309112112322D          

  9  8  0  0  0  0            999 V2000
    1.7605    1.0164    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
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 N   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  2  0  0  0  0
  6  8  1  0  0  0  0
  3  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252607

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CCC(O)=O)C#C

> <INCHI_IDENTIFIER>
InChI=1S/C6H9NO2/c1-2-5(7)3-4-6(8)9/h1,5H,3-4,7H2,(H,8,9)

> <INCHI_KEY>
BJNIHWSOVCDBHS-UHFFFAOYSA-N

> <FORMULA>
C6H9NO2

> <MOLECULAR_WEIGHT>
127.143

> <EXACT_MASS>
127.063328534

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
13.074460098869231

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-aminohex-5-ynoic acid

> <ALOGPS_LOGP>
-2.09

> <JCHEM_LOGP>
-2.5987368041372276

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.163026816189937

> <JCHEM_PKA_STRONGEST_BASIC>
9.233662010519774

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
32.7082

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-aminohex-5-ynoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0252607 (4-Aminohex-5-ynoic acid)

HMDB0252607
     RDKit          3D
4-Aminohex-5-ynoic acid
 18 17  0  0  0  0  0  0  0  0999 V2000
   -2.3493    1.7994   -0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8134    0.7165   -0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1469   -0.5816   -0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8707   -1.5277    0.6308 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2554   -0.4781    0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9836    0.5813   -0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3672    0.7664    0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1097    1.6100   -0.4409 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7993    0.0027    1.1865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8096    2.7522    0.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1104   -0.8992   -1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2908   -2.3464    0.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8278   -1.7036    0.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1350   -0.1768    1.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7654   -1.4604    0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0243    0.2573   -1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4019    1.5126   -0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3772   -0.8244    1.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  1 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
  6 17  1  0
  9 18  1  0
M  END
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PDB for HMDB0252607 (4-Aminohex-5-ynoic acid)

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       3.286   1.897   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       9.955   1.127   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       5.954   4.977   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    3                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0252607 (4-Aminohex-5-ynoic acid)

COMPND    HMDB0252607
HETATM    1  C1  UNL     1      -2.349   1.799  -0.040  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.813   0.717  -0.115  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.147  -0.582  -0.220  1.00  0.00           C  
HETATM    4  N1  UNL     1      -1.871  -1.528   0.631  1.00  0.00           N  
HETATM    5  C4  UNL     1       0.255  -0.478   0.396  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.984   0.581  -0.404  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.367   0.766   0.111  1.00  0.00           C  
HETATM    8  O1  UNL     1       3.110   1.610  -0.441  1.00  0.00           O  
HETATM    9  O2  UNL     1       2.799   0.003   1.187  1.00  0.00           O  
HETATM   10  H1  UNL     1      -2.810   2.752   0.030  1.00  0.00           H  
HETATM   11  H2  UNL     1      -1.110  -0.899  -1.265  1.00  0.00           H  
HETATM   12  H3  UNL     1      -1.291  -2.346   0.835  1.00  0.00           H  
HETATM   13  H4  UNL     1      -2.828  -1.704   0.313  1.00  0.00           H  
HETATM   14  H5  UNL     1       0.135  -0.177   1.452  1.00  0.00           H  
HETATM   15  H6  UNL     1       0.765  -1.460   0.331  1.00  0.00           H  
HETATM   16  H7  UNL     1       1.024   0.257  -1.458  1.00  0.00           H  
HETATM   17  H8  UNL     1       0.402   1.513  -0.311  1.00  0.00           H  
HETATM   18  H9  UNL     1       3.377  -0.824   1.001  1.00  0.00           H  
CONECT    1    2    2    2   10
CONECT    2    3
CONECT    3    4    5   11
CONECT    4   12   13
CONECT    5    6   14   15
CONECT    6    7   16   17
CONECT    7    8    8    9
CONECT    9   18
END
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SMILES for HMDB0252607 (4-Aminohex-5-ynoic acid)

NC(CCC(O)=O)C#C
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INCHI for HMDB0252607 (4-Aminohex-5-ynoic acid)

InChI=1S/C6H9NO2/c1-2-5(7)3-4-6(8)9/h1,5H,3-4,7H2,(H,8,9)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-Aminohex-5-ynoateGenerator
4-Amino-5-hexynoic acidHMDB
4-AminohexynoateHMDB
gamma-Acetylenic gabaHMDB
gamma-Acetylenic-gabaHMDB
Chemical FormulaC6H9NO2
Average Molecular Weight127.143
Monoisotopic Molecular Weight127.063328534
IUPAC Name4-aminohex-5-ynoic acid
Traditional Name4-aminohex-5-ynoic acid
CAS Registry NumberNot Available
SMILES
NC(CCC(O)=O)C#C
InChI Identifier
InChI=1S/C6H9NO2/c1-2-5(7)3-4-6(8)9/h1,5H,3-4,7H2,(H,8,9)
InChI KeyBJNIHWSOVCDBHS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentGamma amino acids and derivatives
Alternative Parents
Substituents
  • Gamma amino acid or derivatives
  • Medium-chain fatty acid
  • Amino fatty acid
  • Unsaturated fatty acid
  • Fatty acid
  • Fatty acyl
  • Amino acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Acetylide
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Amine
  • Organopnictogen compound
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Organic oxygen compound
  • Carbonyl group
  • Organic oxide
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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
logP-2.1ALOGPS
logP-2.6ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)4.16ChemAxon
pKa (Strongest Basic)9.23ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.32 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity32.71 m³·mol⁻¹ChemAxon
Polarizability13.07 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+127.31430932474
DeepCCS[M-H]-124.51430932474
DeepCCS[M-2H]-161.03630932474
DeepCCS[M+Na]+135.58930932474
AllCCS[M+H]+131.132859911
AllCCS[M+H-H2O]+126.932859911
AllCCS[M+NH4]+135.032859911
AllCCS[M+Na]+136.232859911
AllCCS[M-H]-126.632859911
AllCCS[M+Na-2H]-129.232859911
AllCCS[M+HCOO]-132.232859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20228.5045 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.99 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid479.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid296.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid56.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid180.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid51.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid260.3 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 Acid228.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)708.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid563.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid34.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid612.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid182.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid214.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate678.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA457.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water390.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Aminohex-5-ynoic acidNC(CCC(O)=O)C#C2266.3Standard polar33892256
4-Aminohex-5-ynoic acidNC(CCC(O)=O)C#C1090.6Standard non polar33892256
4-Aminohex-5-ynoic acidNC(CCC(O)=O)C#C1162.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Aminohex-5-ynoic acid,2TMS,isomer #1C#CC(CCC(=O)O[Si](C)(C)C)N[Si](C)(C)C1411.9Semi standard non polar33892256
4-Aminohex-5-ynoic acid,2TMS,isomer #1C#CC(CCC(=O)O[Si](C)(C)C)N[Si](C)(C)C1369.0Standard non polar33892256
4-Aminohex-5-ynoic acid,2TMS,isomer #1C#CC(CCC(=O)O[Si](C)(C)C)N[Si](C)(C)C1810.0Standard polar33892256
4-Aminohex-5-ynoic acid,2TMS,isomer #2C#CC(CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C1589.5Semi standard non polar33892256
4-Aminohex-5-ynoic acid,2TMS,isomer #2C#CC(CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C1418.9Standard non polar33892256
4-Aminohex-5-ynoic acid,2TMS,isomer #2C#CC(CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C1920.2Standard polar33892256
4-Aminohex-5-ynoic acid,3TMS,isomer #1C#CC(CCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1605.5Semi standard non polar33892256
4-Aminohex-5-ynoic acid,3TMS,isomer #1C#CC(CCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1511.4Standard non polar33892256
4-Aminohex-5-ynoic acid,3TMS,isomer #1C#CC(CCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1676.8Standard polar33892256
4-Aminohex-5-ynoic acid,2TBDMS,isomer #1C#CC(CCC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C1856.8Semi standard non polar33892256
4-Aminohex-5-ynoic acid,2TBDMS,isomer #1C#CC(CCC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C1817.3Standard non polar33892256
4-Aminohex-5-ynoic acid,2TBDMS,isomer #1C#CC(CCC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C1989.5Standard polar33892256
4-Aminohex-5-ynoic acid,2TBDMS,isomer #2C#CC(CCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1989.7Semi standard non polar33892256
4-Aminohex-5-ynoic acid,2TBDMS,isomer #2C#CC(CCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1836.1Standard non polar33892256
4-Aminohex-5-ynoic acid,2TBDMS,isomer #2C#CC(CCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2032.2Standard polar33892256
4-Aminohex-5-ynoic acid,3TBDMS,isomer #1C#CC(CCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2234.5Semi standard non polar33892256
4-Aminohex-5-ynoic acid,3TBDMS,isomer #1C#CC(CCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2137.2Standard non polar33892256
4-Aminohex-5-ynoic acid,3TBDMS,isomer #1C#CC(CCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1982.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Aminohex-5-ynoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-9000000000-1c7a1b1d79b35feeca752021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Aminohex-5-ynoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Aminohex-5-ynoic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Aminohex-5-ynoic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Aminohex-5-ynoic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Aminohex-5-ynoic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Aminohex-5-ynoic acid 10V, Positive-QTOFsplash10-001i-9400000000-d13eea7a3fa8f5d338fd2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Aminohex-5-ynoic acid 20V, Positive-QTOFsplash10-014i-9000000000-4fb86fa37f28f6856d4c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Aminohex-5-ynoic acid 40V, Positive-QTOFsplash10-0gb9-9000000000-52b3c8ae951fcddf2e472021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Aminohex-5-ynoic acid 10V, Negative-QTOFsplash10-0a59-6900000000-39af96917e1a2fb301922021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Aminohex-5-ynoic acid 20V, Negative-QTOFsplash10-053r-9100000000-7f561711bf84572877ed2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Aminohex-5-ynoic acid 40V, Negative-QTOFsplash10-0f6x-9000000000-cdd8fcd3d72ada7a5f1d2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart 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 ID3334
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3452
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 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 ]