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Showing metabocard for (1S,2S)-(+)-1,2-Diaminocyclohexane (HMDB0243564)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 20:48:54 UTC
Update Date2021-09-26 22:50:41 UTC
HMDB IDHMDB0243564
Secondary Accession NumbersNone
Metabolite Identification
Common Name(1S,2S)-(+)-1,2-Diaminocyclohexane
Description(1S,2S)-(+)-1,2-Diaminocyclohexane, also known as 1,2-dach or 1,2-cyclohexanediamine, belongs to the class of organic compounds known as cyclohexylamines. These are organic compounds containing a cyclohexylamine moiety, which consist of a cyclohexane ring attached to an amine group. Based on a literature review a significant number of articles have been published on (1S,2S)-(+)-1,2-Diaminocyclohexane. This compound has been identified in human blood as reported by (PMID: 31557052 ). (1s,2s)-(+)-1,2-diaminocyclohexane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (1S,2S)-(+)-1,2-Diaminocyclohexane 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 HMDB0243564 ((1S,2S)-(+)-1,2-Diaminocyclohexane)


  Mrv1533004241522182D          

  8  8  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
M  END
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3D MOL for HMDB0243564 ((1S,2S)-(+)-1,2-Diaminocyclohexane)

HMDB0250277
     RDKit          3D
cis-1,2-Diaminocyclohexane
 22 22  0  0  0  0  0  0  0  0999 V2000
    1.6976   -1.6702    0.0755 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5574   -0.7896    0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6452   -1.2858   -0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8399   -0.4973    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6366    0.9629   -0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3370    1.4725    0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8338    0.6106   -0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0863    1.1301    0.1216 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3710   -2.6352    0.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263   -1.3851    0.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2445   -0.8082    1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7792   -2.3649   -0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4821   -0.9725   -1.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7882   -0.8181   -0.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9350   -0.5725    1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4488    1.5632    0.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6563    1.0901   -1.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1647    2.4975   -0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3837    1.4453    1.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7175    0.5459   -1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5545    0.8194    0.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6080    1.6618   -0.5641 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
  7  2  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
M  END
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3D SDF for HMDB0243564 ((1S,2S)-(+)-1,2-Diaminocyclohexane)


  Mrv1533004241522182D          

  8  8  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243564

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1CCCCC1N

> <INCHI_IDENTIFIER>
InChI=1S/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2

> <INCHI_KEY>
SSJXIUAHEKJCMH-UHFFFAOYSA-N

> <FORMULA>
C6H14N2

> <MOLECULAR_WEIGHT>
114.192

> <EXACT_MASS>
114.115698459

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
13.713410732604517

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cyclohexane-1,2-diamine

> <ALOGPS_LOGP>
-0.28

> <JCHEM_LOGP>
-0.007973737333333194

> <ALOGPS_LOGS>
-0.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.985296744458648

> <JCHEM_POLAR_SURFACE_AREA>
52.04

> <JCHEM_REFRACTIVITY>
33.952

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.69e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-cyclohexanediamine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0243564 ((1S,2S)-(+)-1,2-Diaminocyclohexane)

HMDB0250277
     RDKit          3D
cis-1,2-Diaminocyclohexane
 22 22  0  0  0  0  0  0  0  0999 V2000
    1.6976   -1.6702    0.0755 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5574   -0.7896    0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6452   -1.2858   -0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8399   -0.4973    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6366    0.9629   -0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3370    1.4725    0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8338    0.6106   -0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0863    1.1301    0.1216 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3710   -2.6352    0.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263   -1.3851    0.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2445   -0.8082    1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7792   -2.3649   -0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4821   -0.9725   -1.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7882   -0.8181   -0.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9350   -0.5725    1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4488    1.5632    0.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6563    1.0901   -1.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1647    2.4975   -0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3837    1.4453    1.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7175    0.5459   -1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5545    0.8194    0.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6080    1.6618   -0.5641 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
  7  2  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
M  END
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PDB for HMDB0243564 ((1S,2S)-(+)-1,2-Diaminocyclohexane)

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      -1.334   2.310   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5                                                            
CONECT    8    4                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0243564 ((1S,2S)-(+)-1,2-Diaminocyclohexane)

COMPND    HMDB0250277
HETATM    1  N1  UNL     1       1.698  -1.670   0.075  1.00  0.00           N  
HETATM    2  C1  UNL     1       0.557  -0.790   0.309  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.645  -1.286  -0.497  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.840  -0.497   0.014  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.637   0.963  -0.314  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.337   1.473   0.261  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.834   0.611  -0.207  1.00  0.00           C  
HETATM    8  N2  UNL     1       2.086   1.130   0.122  1.00  0.00           N  
HETATM    9  H1  UNL     1       1.371  -2.635   0.341  1.00  0.00           H  
HETATM   10  H2  UNL     1       2.426  -1.385   0.755  1.00  0.00           H  
HETATM   11  H3  UNL     1       0.244  -0.808   1.361  1.00  0.00           H  
HETATM   12  H4  UNL     1      -0.779  -2.365  -0.423  1.00  0.00           H  
HETATM   13  H5  UNL     1      -0.482  -0.973  -1.545  1.00  0.00           H  
HETATM   14  H6  UNL     1      -2.788  -0.818  -0.429  1.00  0.00           H  
HETATM   15  H7  UNL     1      -1.935  -0.572   1.110  1.00  0.00           H  
HETATM   16  H8  UNL     1      -2.449   1.563   0.171  1.00  0.00           H  
HETATM   17  H9  UNL     1      -1.656   1.090  -1.406  1.00  0.00           H  
HETATM   18  H10 UNL     1      -0.165   2.498  -0.133  1.00  0.00           H  
HETATM   19  H11 UNL     1      -0.384   1.445   1.359  1.00  0.00           H  
HETATM   20  H12 UNL     1       0.717   0.546  -1.323  1.00  0.00           H  
HETATM   21  H13 UNL     1       2.555   0.819   0.964  1.00  0.00           H  
HETATM   22  H14 UNL     1       2.608   1.662  -0.564  1.00  0.00           H  
CONECT    1    2    9   10
CONECT    2    3    7   11
CONECT    3    4   12   13
CONECT    4    5   14   15
CONECT    5    6   16   17
CONECT    6    7   18   19
CONECT    7    8   20
CONECT    8   21   22
END
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SMILES for HMDB0243564 ((1S,2S)-(+)-1,2-Diaminocyclohexane)

NC1CCCCC1N
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INCHI for HMDB0243564 ((1S,2S)-(+)-1,2-Diaminocyclohexane)

InChI=1S/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1,2-DACHHMDB
1,2-CyclohexanediamineHMDB
1,2-Cyclohexanediamine, (cis)-isomerHMDB
1,2-Cyclohexanediamine, (trans)-(R)-isomerHMDB
1,2-Cyclohexanediamine, (trans)-(S)-isomerHMDB
1,2-Cyclohexanediamine, (trans)-isomerHMDB
Cyclohexane-1,2-diamineHMDB
DachHMDB
Meso-1,2-diaminocyclohexaneHMDB
trans-1,2-CyclohexanediamineHMDB
trans-1,2-DiaminocyclohexaneHMDB
1,2-DiaminocyclohexaneHMDB
Chemical FormulaC6H14N2
Average Molecular Weight114.192
Monoisotopic Molecular Weight114.115698459
IUPAC Namecyclohexane-1,2-diamine
Traditional Name1,2-cyclohexanediamine
CAS Registry NumberNot Available
SMILES
NC1CCCCC1N
InChI Identifier
InChI=1S/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2
InChI KeySSJXIUAHEKJCMH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclohexylamines. These are organic compounds containing a cyclohexylamine moiety, which consist of a cyclohexane ring attached to an amine group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassCyclohexylamines
Direct ParentCyclohexylamines
Alternative Parents
Substituents
  • Cyclohexylamine
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Primary aliphatic amine
  • Amine
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.28ALOGPS
logP-0.008ChemAxon
logS-0.12ALOGPS
pKa (Strongest Basic)9.99ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area52.04 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity33.95 m³·mol⁻¹ChemAxon
Polarizability13.71 ųChemAxon
Number of Rings1ChemAxon
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]+131.10730932474
DeepCCS[M-H]-128.95530932474
DeepCCS[M-2H]-164.47630932474
DeepCCS[M+Na]+139.17830932474
AllCCS[M+H]+126.532859911
AllCCS[M+H-H2O]+121.832859911
AllCCS[M+NH4]+130.932859911
AllCCS[M+Na]+132.232859911
AllCCS[M-H]-120.532859911
AllCCS[M+Na-2H]-123.032859911
AllCCS[M+HCOO]-125.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(1S,2S)-(+)-1,2-DiaminocyclohexaneNC1CCCCC1N1047.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(1S,2S)-(+)-1,2-Diaminocyclohexane,1TMS,isomer #1C[Si](C)(C)NC1CCCCC1N1236.8Semi standard non polar33892256
(1S,2S)-(+)-1,2-Diaminocyclohexane,1TMS,isomer #1C[Si](C)(C)NC1CCCCC1N1158.8Standard non polar33892256
(1S,2S)-(+)-1,2-Diaminocyclohexane,1TMS,isomer #1C[Si](C)(C)NC1CCCCC1N2135.3Standard polar33892256
(1S,2S)-(+)-1,2-Diaminocyclohexane,2TMS,isomer #1C[Si](C)(C)NC1CCCCC1N[Si](C)(C)C1357.1Semi standard non polar33892256
(1S,2S)-(+)-1,2-Diaminocyclohexane,2TMS,isomer #1C[Si](C)(C)NC1CCCCC1N[Si](C)(C)C1354.5Standard non polar33892256
(1S,2S)-(+)-1,2-Diaminocyclohexane,2TMS,isomer #1C[Si](C)(C)NC1CCCCC1N[Si](C)(C)C1782.4Standard polar33892256
(1S,2S)-(+)-1,2-Diaminocyclohexane,2TMS,isomer #2C[Si](C)(C)N(C1CCCCC1N)[Si](C)(C)C1464.1Semi standard non polar33892256
(1S,2S)-(+)-1,2-Diaminocyclohexane,2TMS,isomer #2C[Si](C)(C)N(C1CCCCC1N)[Si](C)(C)C1408.5Standard non polar33892256
(1S,2S)-(+)-1,2-Diaminocyclohexane,2TMS,isomer #2C[Si](C)(C)N(C1CCCCC1N)[Si](C)(C)C2137.7Standard polar33892256
(1S,2S)-(+)-1,2-Diaminocyclohexane,3TMS,isomer #1C[Si](C)(C)NC1CCCCC1N([Si](C)(C)C)[Si](C)(C)C1596.0Semi standard non polar33892256
(1S,2S)-(+)-1,2-Diaminocyclohexane,3TMS,isomer #1C[Si](C)(C)NC1CCCCC1N([Si](C)(C)C)[Si](C)(C)C1565.5Standard non polar33892256
(1S,2S)-(+)-1,2-Diaminocyclohexane,3TMS,isomer #1C[Si](C)(C)NC1CCCCC1N([Si](C)(C)C)[Si](C)(C)C1738.6Standard polar33892256
(1S,2S)-(+)-1,2-Diaminocyclohexane,4TMS,isomer #1C[Si](C)(C)N(C1CCCCC1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1795.6Semi standard non polar33892256
(1S,2S)-(+)-1,2-Diaminocyclohexane,4TMS,isomer #1C[Si](C)(C)N(C1CCCCC1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1729.0Standard non polar33892256
(1S,2S)-(+)-1,2-Diaminocyclohexane,4TMS,isomer #1C[Si](C)(C)N(C1CCCCC1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1707.1Standard polar33892256
(1S,2S)-(+)-1,2-Diaminocyclohexane,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1CCCCC1N1494.4Semi standard non polar33892256
(1S,2S)-(+)-1,2-Diaminocyclohexane,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1CCCCC1N1423.3Standard non polar33892256
(1S,2S)-(+)-1,2-Diaminocyclohexane,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1CCCCC1N2348.4Standard polar33892256
(1S,2S)-(+)-1,2-Diaminocyclohexane,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1CCCCC1N[Si](C)(C)C(C)(C)C1837.6Semi standard non polar33892256
(1S,2S)-(+)-1,2-Diaminocyclohexane,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1CCCCC1N[Si](C)(C)C(C)(C)C1837.6Standard non polar33892256
(1S,2S)-(+)-1,2-Diaminocyclohexane,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1CCCCC1N[Si](C)(C)C(C)(C)C1979.1Standard polar33892256
(1S,2S)-(+)-1,2-Diaminocyclohexane,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C1CCCCC1N)[Si](C)(C)C(C)(C)C1881.7Semi standard non polar33892256
(1S,2S)-(+)-1,2-Diaminocyclohexane,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C1CCCCC1N)[Si](C)(C)C(C)(C)C1846.8Standard non polar33892256
(1S,2S)-(+)-1,2-Diaminocyclohexane,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C1CCCCC1N)[Si](C)(C)C(C)(C)C2205.6Standard polar33892256
(1S,2S)-(+)-1,2-Diaminocyclohexane,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1CCCCC1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2242.2Semi standard non polar33892256
(1S,2S)-(+)-1,2-Diaminocyclohexane,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1CCCCC1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2193.3Standard non polar33892256
(1S,2S)-(+)-1,2-Diaminocyclohexane,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1CCCCC1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2059.4Standard polar33892256
(1S,2S)-(+)-1,2-Diaminocyclohexane,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1CCCCC1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2618.1Semi standard non polar33892256
(1S,2S)-(+)-1,2-Diaminocyclohexane,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1CCCCC1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2496.7Standard non polar33892256
(1S,2S)-(+)-1,2-Diaminocyclohexane,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1CCCCC1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2110.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (1S,2S)-(+)-1,2-Diaminocyclohexane GC-MS (Non-derivatized) - 70eV, Positivesplash10-056u-9100000000-e299d058c893626311782021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (1S,2S)-(+)-1,2-Diaminocyclohexane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (1S,2S)-(+)-1,2-Diaminocyclohexane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (1S,2S)-(+)-1,2-Diaminocyclohexane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1S,2S)-(+)-1,2-Diaminocyclohexane 10V, Positive-QTOFsplash10-014j-8900000000-4cfc6031a4d1dfec55052016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1S,2S)-(+)-1,2-Diaminocyclohexane 20V, Positive-QTOFsplash10-00kb-9300000000-0c077b35efa01015c5c92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1S,2S)-(+)-1,2-Diaminocyclohexane 40V, Positive-QTOFsplash10-052f-9000000000-3ca2d69fdc4d7343e5a62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1S,2S)-(+)-1,2-Diaminocyclohexane 10V, Negative-QTOFsplash10-03di-1900000000-97d2aba35864e02f759a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1S,2S)-(+)-1,2-Diaminocyclohexane 20V, Negative-QTOFsplash10-03di-3900000000-fe162101cf5b933936242016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1S,2S)-(+)-1,2-Diaminocyclohexane 40V, Negative-QTOFsplash10-03dj-9200000000-4c797dfb20393f1a26132016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1S,2S)-(+)-1,2-Diaminocyclohexane 10V, Positive-QTOFsplash10-00kb-9600000000-564c8bcfe4f911b4c8d82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1S,2S)-(+)-1,2-Diaminocyclohexane 20V, Positive-QTOFsplash10-001j-9000000000-f695e35344edb649d4922021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1S,2S)-(+)-1,2-Diaminocyclohexane 40V, Positive-QTOFsplash10-0a59-9000000000-6f50ea74fc9a8628da682021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1S,2S)-(+)-1,2-Diaminocyclohexane 10V, Negative-QTOFsplash10-03di-0900000000-3a451b877d85d870bcb02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1S,2S)-(+)-1,2-Diaminocyclohexane 20V, Negative-QTOFsplash10-03di-0900000000-3a451b877d85d870bcb02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1S,2S)-(+)-1,2-Diaminocyclohexane 40V, Negative-QTOFsplash10-03di-0900000000-aab03f285f7075ac07f32021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4449
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound4610
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 ]