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Showing metabocard for Aminocaproic acid (HMDB0001901)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2006-03-09 15:02:52 UTC
Update Date2023-02-21 17:15:57 UTC
HMDB IDHMDB0001901
Secondary Accession Numbers
  • HMDB0002002
  • HMDB01901
  • HMDB02002
Metabolite Identification
Common NameAminocaproic acid
DescriptionAminocaproic acid (marketed as Amicar) is a drug used to treat bleeding disorders. It is an antifibrinolytic agent that acts by inhibiting plasminogen activators which have fibrinolytic properties. It is a derivative of the amino acid lysine. It binds reversibly to the kringle domain of plasminogen and blocks the binding of plasminogen to fibrin and its activation to plasmin.
Structure
Data?1676999757
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0001901 (Aminocaproic acid)

513
  Mrv1652305271900022D          

  9  8  0  0  0  0            999 V2000
    2.0930    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
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3D MOL for HMDB0001901 (Aminocaproic acid)

HMDB0001901
     RDKit          3D
Aminocaproic acid
 22 21  0  0  0  0  0  0  0  0999 V2000
    3.0392    0.7386    0.0900 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7633   -0.6464    0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4454   -1.0351   -0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3907   -0.1198    0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9792   -0.4258   -0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9529    0.5383    0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3234    0.3721   -0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5882   -0.4994   -1.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3269    1.1829    0.3657 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0820    0.8832    0.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5589    1.3193    0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5374   -1.3225   -0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7191   -0.8003    1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1803   -2.0869   -0.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5529   -0.9398   -1.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3084   -0.3816    1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6566    0.9318    0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2064   -1.4699   -0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9639   -0.3415   -1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5692    1.5781    0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9512    0.3518    1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3728    2.1729    0.2578 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  2  0
  7  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
  9 22  1  0
M  END
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3D SDF for HMDB0001901 (Aminocaproic acid)

513
  Mrv1652305271900022D          

  9  8  0  0  0  0            999 V2000
    2.0930    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001901

> <DATABASE_NAME>
hmdb

> <SMILES>
NCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)

> <INCHI_KEY>
SLXKOJJOQWFEFD-UHFFFAOYSA-N

> <FORMULA>
C6H13NO2

> <MOLECULAR_WEIGHT>
131.1729

> <EXACT_MASS>
131.094628665

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
14.711240455028708

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-aminohexanoic acid

> <ALOGPS_LOGP>
-2.69

> <JCHEM_LOGP>
-1.9971552340836574

> <ALOGPS_LOGS>
-0.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.726140016186165

> <JCHEM_PKA_STRONGEST_BASIC>
10.205507442299444

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
34.6598

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.52e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aminocaproic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0001901 (Aminocaproic acid)

HMDB0001901
     RDKit          3D
Aminocaproic acid
 22 21  0  0  0  0  0  0  0  0999 V2000
    3.0392    0.7386    0.0900 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7633   -0.6464    0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4454   -1.0351   -0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3907   -0.1198    0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9792   -0.4258   -0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9529    0.5383    0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3234    0.3721   -0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5882   -0.4994   -1.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3269    1.1829    0.3657 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0820    0.8832    0.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5589    1.3193    0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5374   -1.3225   -0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7191   -0.8003    1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1803   -2.0869   -0.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5529   -0.9398   -1.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3084   -0.3816    1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6566    0.9318    0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2064   -1.4699   -0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9639   -0.3415   -1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5692    1.5781    0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9512    0.3518    1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3728    2.1729    0.2578 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  2  0
  7  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
  9 22  1  0
M  END
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PDB for HMDB0001901 (Aminocaproic acid)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 513                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  O   UNK     0       3.907   1.155   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       5.241  -1.155   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0      13.243   0.385   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       9.242   1.155   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.908   0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.576   0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.574   1.155   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.909   1.155   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.241   0.385   0.000  0.00  0.00           C+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3    8                                                            
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    3    6                                                       
CONECT    9    1    2    7                                                  
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0001901 (Aminocaproic acid)

COMPND    HMDB0001901
HETATM    1  N1  UNL     1       3.039   0.739   0.090  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.763  -0.646   0.385  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.445  -1.035  -0.287  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.391  -0.120   0.300  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.979  -0.426  -0.309  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.953   0.538   0.343  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.323   0.372  -0.138  1.00  0.00           C  
HETATM    8  O1  UNL     1      -3.588  -0.499  -1.001  1.00  0.00           O  
HETATM    9  O2  UNL     1      -4.327   1.183   0.366  1.00  0.00           O  
HETATM   10  H1  UNL     1       4.082   0.883   0.241  1.00  0.00           H  
HETATM   11  H2  UNL     1       2.559   1.319   0.832  1.00  0.00           H  
HETATM   12  H3  UNL     1       3.537  -1.322  -0.025  1.00  0.00           H  
HETATM   13  H4  UNL     1       2.719  -0.800   1.471  1.00  0.00           H  
HETATM   14  H5  UNL     1       1.180  -2.087  -0.065  1.00  0.00           H  
HETATM   15  H6  UNL     1       1.553  -0.940  -1.372  1.00  0.00           H  
HETATM   16  H7  UNL     1       0.308  -0.382   1.379  1.00  0.00           H  
HETATM   17  H8  UNL     1       0.657   0.932   0.205  1.00  0.00           H  
HETATM   18  H9  UNL     1      -1.206  -1.470  -0.012  1.00  0.00           H  
HETATM   19  H10 UNL     1      -0.964  -0.342  -1.395  1.00  0.00           H  
HETATM   20  H11 UNL     1      -1.569   1.578   0.218  1.00  0.00           H  
HETATM   21  H12 UNL     1      -1.951   0.352   1.438  1.00  0.00           H  
HETATM   22  H13 UNL     1      -4.373   2.173   0.258  1.00  0.00           H  
CONECT    1    2   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    9
CONECT    9   22
END
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SMILES for HMDB0001901 (Aminocaproic acid)

NCCCCCC(O)=O
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INCHI for HMDB0001901 (Aminocaproic acid)

InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
6-Aminocaproic acidChEBI
Acide aminocaproqueChEBI
Acido aminocaproicoChEBI
Acidum aminocaproicumChEBI
AhxChEBI
AmicarChEBI
AmikarChEBI
AMINOCAPROICChEBI
Aminohexanoic acidChEBI
CapralenseChEBI
CapramolChEBI
CaproaminChEBI
CaprocidChEBI
CaprolisinChEBI
EACAChEBI
EpsamonChEBI
EpsicapromChEBI
EpsicapronChEBI
EpsikapronChEBI
EpsilcapraminChEBI
EpsilcapramineChEBI
Epsilon SChEBI
epsilon-AhxChEBI
epsilon-Amino-N-hexanoic acidChEBI
epsilon-Aminocaproic acidChEBI
epsilon-Aminohexanoic acidChEBI
epsilon-LeucineChEBI
epsilon-NorleucineChEBI
Omega-aminocaproic acidChEBI
Omega-aminohexanoic acidChEBI
RespraminChEBI
ZChEBI
6-Aminohexanoic acidKegg
6-AminocaproateGenerator
AminohexanoateGenerator
epsilon-Amino-N-hexanoateGenerator
epsilon-AminocaproateGenerator
epsilon-AminohexanoateGenerator
Omega-aminocaproateGenerator
Omega-aminohexanoateGenerator
6-AminohexanoateGenerator
AminocaproateGenerator
6 Aminocaproic acidMeSH
6 Aminohexanoic acidMeSH
CaprolestMeSH
HemocaprolMeSH
HexalenseMeSH
epsilon Aminocaproic acidMeSH
6-amino-HexanoateHMDB
6-amino-Hexanoic acidHMDB
6-amino-N-HexanoateHMDB
6-amino-N-Hexanoic acidHMDB
AcepraminHMDB
AcepramineHMDB
AcikaprinHMDB
AfibrinHMDB
AminokapronHMDB
AtseminHMDB
CaplaminHMDB
CapracidHMDB
CapranolHMDB
e-amino-N-HexanoateHMDB
e-amino-N-Hexanoic acidHMDB
e-AminocaproateHMDB
e-Aminocaproic acidHMDB
e-Aminocaproic acid uspHMDB
e-AminohexanoateHMDB
e-Aminohexanoic acidHMDB
e-LeucineHMDB
e-NorleucineHMDB
Epsillon-aminocaproateHMDB
Epsillon-aminocaproic acidHMDB
Epsillon-aminocaproic acid' epsilcapraminHMDB
epsilon-Aminocaproic acid uspHMDB
epsilon-SHMDB
H-6-Ahx-OHHMDB
H-EAhx-OHHMDB
H-epsilon-Acp-OHHMDB
HemoparHMDB
HepinHMDB
IpsilonHMDB
W-AminocaproateHMDB
W-Aminocaproic acidHMDB
W-AminohexanoateHMDB
W-Aminohexanoic acidHMDB
Pharmachemie brand OF aminocaproic acidMeSH, HMDB
Delagrange brand OF aminocaproic acidMeSH, HMDB
Leurquin brand OF aminocaproic acidMeSH, HMDB
Rottapharm brand OF aminocaproic acidMeSH, HMDB
Sanofi winthrop brand OF aminocaproic acidMeSH, HMDB
Chemical FormulaC6H13NO2
Average Molecular Weight131.1729
Monoisotopic Molecular Weight131.094628665
IUPAC Name6-aminohexanoic acid
Traditional Nameaminocaproic acid
CAS Registry Number60-32-2
SMILES
NCCCCCC(O)=O
InChI Identifier
InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)
InChI KeySLXKOJJOQWFEFD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentMedium-chain fatty acids
Alternative Parents
Substituents
  • Medium-chain fatty acid
  • Amino fatty acid
  • Straight chain fatty acid
  • Amino acid or derivatives
  • Amino acid
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Amine
  • Carbonyl group
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point205 °CNot Available
Boiling Point255.64 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility505 mg/mL at 25 °CNot Available
LogP-2.95HANSCH,C ET AL. (1995)
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility45.2 g/LALOGPS
logP-2.7ALOGPS
logP-2ChemAxon
logS-0.46ALOGPS
pKa (Strongest Acidic)4.73ChemAxon
pKa (Strongest Basic)10.21ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.32 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity34.66 m³·mol⁻¹ChemAxon
Polarizability14.71 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
DarkChem[M+H]+128.48431661259
DarkChem[M-H]-125.09431661259
AllCCS[M+H]+130.11532859911
AllCCS[M-H]-129.67732859911
DeepCCS[M+H]+138.65830932474
DeepCCS[M-H]-135.89730932474
DeepCCS[M-2H]-172.330932474
DeepCCS[M+Na]+147.09230932474
AllCCS[M+H]+130.132859911
AllCCS[M+H-H2O]+126.032859911
AllCCS[M+NH4]+133.932859911
AllCCS[M+Na]+135.032859911
AllCCS[M-H]-129.732859911
AllCCS[M+Na-2H]-132.332859911
AllCCS[M+HCOO]-135.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Aminocaproic acidNCCCCCC(O)=O2081.0Standard polar33892256
Aminocaproic acidNCCCCCC(O)=O1303.5Standard non polar33892256
Aminocaproic acidNCCCCCC(O)=O1244.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Aminocaproic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)CCCCCN1323.1Semi standard non polar33892256
Aminocaproic acid,1TMS,isomer #2C[Si](C)(C)NCCCCCC(=O)O1432.6Semi standard non polar33892256
Aminocaproic acid,2TMS,isomer #1C[Si](C)(C)NCCCCCC(=O)O[Si](C)(C)C1491.2Semi standard non polar33892256
Aminocaproic acid,2TMS,isomer #1C[Si](C)(C)NCCCCCC(=O)O[Si](C)(C)C1585.9Standard non polar33892256
Aminocaproic acid,2TMS,isomer #1C[Si](C)(C)NCCCCCC(=O)O[Si](C)(C)C1627.1Standard polar33892256
Aminocaproic acid,2TMS,isomer #2C[Si](C)(C)N(CCCCCC(=O)O)[Si](C)(C)C1689.6Semi standard non polar33892256
Aminocaproic acid,2TMS,isomer #2C[Si](C)(C)N(CCCCCC(=O)O)[Si](C)(C)C1616.6Standard non polar33892256
Aminocaproic acid,2TMS,isomer #2C[Si](C)(C)N(CCCCCC(=O)O)[Si](C)(C)C1873.5Standard polar33892256
Aminocaproic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)CCCCCN([Si](C)(C)C)[Si](C)(C)C1735.2Semi standard non polar33892256
Aminocaproic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)CCCCCN([Si](C)(C)C)[Si](C)(C)C1711.7Standard non polar33892256
Aminocaproic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)CCCCCN([Si](C)(C)C)[Si](C)(C)C1624.1Standard polar33892256
Aminocaproic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCCCCN1547.2Semi standard non polar33892256
Aminocaproic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCCCCC(=O)O1684.4Semi standard non polar33892256
Aminocaproic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCCCCC(=O)O[Si](C)(C)C(C)(C)C1966.0Semi standard non polar33892256
Aminocaproic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCCCCC(=O)O[Si](C)(C)C(C)(C)C1954.4Standard non polar33892256
Aminocaproic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCCCCC(=O)O[Si](C)(C)C(C)(C)C1878.5Standard polar33892256
Aminocaproic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CCCCCC(=O)O)[Si](C)(C)C(C)(C)C2090.5Semi standard non polar33892256
Aminocaproic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CCCCCC(=O)O)[Si](C)(C)C(C)(C)C2009.9Standard non polar33892256
Aminocaproic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CCCCCC(=O)O)[Si](C)(C)C(C)(C)C2016.8Standard polar33892256
Aminocaproic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2384.5Semi standard non polar33892256
Aminocaproic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2277.7Standard non polar33892256
Aminocaproic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1998.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Aminocaproic acid GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (3 TMS)splash10-00ds-3900000000-d2bae6c296c96fbad8d62014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Aminocaproic acid GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (3 TMS)splash10-00di-9700000000-96516a7056d0134fe91f2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Aminocaproic acid GC-MS (3 TMS)splash10-00di-3900000000-b1e222c28c8ee5ee7e392014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Aminocaproic acid GC-EI-TOF (Non-derivatized)splash10-00ds-3900000000-d2bae6c296c96fbad8d62017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Aminocaproic acid GC-EI-TOF (Non-derivatized)splash10-00di-9700000000-96516a7056d0134fe91f2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Aminocaproic acid GC-MS (Non-derivatized)splash10-00di-3900000000-b1e222c28c8ee5ee7e392017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aminocaproic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9000000000-329dcaeb92f0ab303d252017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aminocaproic acid GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9800000000-f36a0bcbb91fd68401b12017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aminocaproic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aminocaproic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Aminocaproic acid Quattro_QQQ 10V, N/A-QTOF (Annotated)splash10-01p9-7900000000-7b0c4a3576914da3beb02012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Aminocaproic acid Quattro_QQQ 25V, N/A-QTOF (Annotated)splash10-014i-9100000000-6d1cca409e0604efbe032012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Aminocaproic acid Quattro_QQQ 40V, N/A-QTOF (Annotated)splash10-0pdi-9000000000-a55855076c25405ac1e52012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Aminocaproic acid LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative-QTOFsplash10-001i-0900000000-a47431cd716ecb19b9e62012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Aminocaproic acid LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative-QTOFsplash10-001i-1900000000-a5934cb182440e0975052012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Aminocaproic acid LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative-QTOFsplash10-0a4i-9100000000-fe8764f31273202c41922012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Aminocaproic acid LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative-QTOFsplash10-0a4l-9000000000-d811796a47319a78c0ac2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Aminocaproic acid LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negative-QTOFsplash10-0006-9000000000-85516d2ef8e256aa32c42012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Aminocaproic acid LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive-QTOFsplash10-001i-0900000000-b263ad88d0bb4ca9e2a82012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Aminocaproic acid LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive-QTOFsplash10-02ta-9400000000-6fd9244fa9d4129efb9f2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Aminocaproic acid LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive-QTOFsplash10-014i-9000000000-e57b77ac2660e8633c452012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Aminocaproic acid LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive-QTOFsplash10-05ox-9000000000-ac37660729ea0447a3b82012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Aminocaproic acid LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive-QTOFsplash10-052f-9000000000-dd2777a39a8decd7066d2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Aminocaproic acid LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positive-QTOFsplash10-02t9-8900000000-024692ea60c820275def2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Aminocaproic acid LC-ESI-QQ , negative-QTOFsplash10-001i-0900000000-a47431cd716ecb19b9e62017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Aminocaproic acid LC-ESI-QQ , negative-QTOFsplash10-001i-1900000000-a5934cb182440e0975052017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Aminocaproic acid LC-ESI-QQ , negative-QTOFsplash10-0a4i-9100000000-fe8764f31273202c41922017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Aminocaproic acid LC-ESI-QQ , negative-QTOFsplash10-0a4l-9000000000-d811796a47319a78c0ac2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Aminocaproic acid LC-ESI-QQ , negative-QTOFsplash10-0006-9000000000-85516d2ef8e256aa32c42017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aminocaproic acid 10V, Positive-QTOFsplash10-02ai-4900000000-54865b71f357fde8c3922017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aminocaproic acid 20V, Positive-QTOFsplash10-014i-9400000000-2873b4030b2888252fdb2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aminocaproic acid 40V, Positive-QTOFsplash10-05mo-9000000000-dc3baa186d436fce38452017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aminocaproic acid 10V, Negative-QTOFsplash10-001i-2900000000-341c4f57265302e0270b2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aminocaproic acid 20V, Negative-QTOFsplash10-001r-7900000000-53e66c477bcee76509362017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aminocaproic acid 40V, Negative-QTOFsplash10-0a4l-9000000000-fbccc9ade003c2f9aec72017-07-26Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Experimental 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, experimental)2012-12-04Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)2012-12-05Wishart 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
  • Blood
  • Feces
  • Urine
Tissue Locations
  • Epidermis
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified2.0 (0.76-3.05) uMAdult (>18 years old)BothNormal
    • Wu AHB (2006) Tie...
 details
FecesDetected but not QuantifiedNot QuantifiedNot SpecifiedBoth
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothAsthma details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB00513
Phenol Explorer Compound IDNot Available
FooDB IDFDB022729
KNApSAcK IDC00011195
Chemspider ID548
KEGG Compound IDC02378
BioCyc IDCPD-884
BiGG IDNot Available
Wikipedia LinkAminocaproic_acid
METLIN IDNot Available
PubChem Compound564
PDB IDNot Available
ChEBI ID16586
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1212381
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Van Hoeyveld EM, Stevens EA: Stabilizing effect of epsilon-aminocaproic acid on allergenic extracts. J Allergy Clin Immunol. 1985 Oct;76(4):543-50. [PubMed:4056242 ]
  2. Kim CS, Lee CH, Chung JW, Kim CD: Interleukin-1 alpha, interleukin-1 beta and interleukin-8 gene expression in human aural cholesteatomas. Acta Otolaryngol. 1996 Mar;116(2):302-6. [PubMed:8725537 ]