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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:01:45 UTC

Update Date

2021-09-26 22:57:47 UTC

HMDB ID

HMDB0247875

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(Z)-7-[(1S,4R,6R)-4-[(E)-Oct-6-enyl]-2,3-diazabicyclo[2.2.1]hept-2-en-6-yl]hept-5-enoic acid

Description

(Z)-7-[(1S,4R,6R)-4-[(E)-Oct-6-enyl]-2,3-diazabicyclo[2.2.1]hept-2-en-6-yl]hept-5-enoic acid 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. Based on a literature review very few articles have been published on (Z)-7-[(1S,4R,6R)-4-[(E)-Oct-6-enyl]-2,3-diazabicyclo[2.2.1]hept-2-en-6-yl]hept-5-enoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (z)-7-[(1s,4r,6r)-4-[(e)-oct-6-enyl]-2,3-diazabicyclo[2.2.1]hept-2-en-6-yl]hept-5-enoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (Z)-7-[(1S,4R,6R)-4-[(E)-Oct-6-enyl]-2,3-diazabicyclo[2.2.1]hept-2-en-6-yl]hept-5-enoic 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0247875
     RDKit          3D
(Z)-7-[(1S,4R,6R)-4-[(E)-Oct-6-enyl]-2,3-diazabicyclo[2.2.1]hept-2-en-6-yl]he...
 56 57  0  0  0  0  0  0  0  0999 V2000
    8.2313    1.0214   -0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3766    0.1729   -1.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3028   -0.4262   -0.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0045   -0.2346    0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7395    0.3918    0.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4381   -0.2595    0.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0180   -0.5716   -0.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6868   -1.1451   -0.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4214   -0.5533   -0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0644   -0.1039    0.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3223    0.7362    0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5582    0.1815    1.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6841    1.0308    0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7498    0.6260    0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9973   -0.7338   -0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1898   -1.3738    0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4992   -0.7524   -0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7147    0.6106    0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2023    1.5103   -0.3120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3846    0.9237    1.7417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3587    0.6936   -1.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1234    0.7142   -1.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6333   -0.6710   -1.4615 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6877   -1.3764   -1.1182 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0812   -1.5413    1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2953   -1.3805    0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9239    1.7503    2.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9472    1.4280   -1.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3361    0.5155   -2.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396    1.5852   -0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 13 14  2  3
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 11 21  1  0
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 23 24  2  0
 22  9  1  0
 24  9  1  0
  1 25  1  0
  1 26  1  0
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 22 56  1  0
M  END


  Mrv1652309112103022D          

 24 25  0  0  0  0            999 V2000
   -4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2465   -3.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 17 16  1  4  0  0  0
 17 18  2  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247875

> <DATABASE_NAME>
hmdb

> <SMILES>
CC=CCCCCCC12CC(CC=CCCCC(O)=O)C(C1)N=N2

> <INCHI_IDENTIFIER>
InChI=1S/C20H32N2O2/c1-2-3-4-5-8-11-14-20-15-17(18(16-20)21-22-20)12-9-6-7-10-13-19(23)24/h2-3,6,9,17-18H,4-5,7-8,10-16H2,1H3,(H,23,24)

> <INCHI_KEY>
PEZZZRQWIOKEBE-UHFFFAOYSA-N

> <FORMULA>
C20H32N2O2

> <MOLECULAR_WEIGHT>
332.488

> <EXACT_MASS>
332.246378278

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
40.63107158365955

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[1-(oct-6-en-1-yl)-2,3-diazabicyclo[2.2.1]hept-2-en-5-yl]hept-5-enoic acid

> <ALOGPS_LOGP>
6.21

> <JCHEM_LOGP>
5.068020621666666

> <ALOGPS_LOGS>
-6.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.489573543330308

> <JCHEM_PKA_STRONGEST_BASIC>
1.0638596312522701

> <JCHEM_POLAR_SURFACE_AREA>
62.019999999999996

> <JCHEM_REFRACTIVITY>
99.3156

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.41e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[1-(oct-6-en-1-yl)-2,3-diazabicyclo[2.2.1]hept-2-en-5-yl]hept-5-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247875
     RDKit          3D
(Z)-7-[(1S,4R,6R)-4-[(E)-Oct-6-enyl]-2,3-diazabicyclo[2.2.1]hept-2-en-6-yl]he...
 56 57  0  0  0  0  0  0  0  0999 V2000
    8.2313    1.0214   -0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3766    0.1729   -1.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3028   -0.4262   -0.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0045   -0.2346    0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7395    0.3918    0.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4381   -0.2595    0.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0180   -0.5716   -0.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6868   -1.1451   -0.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4214   -0.5533   -0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4992   -0.7524   -0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7147    0.6106    0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2023    1.5103   -0.3120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3846    0.9237    1.7417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3587    0.6936   -1.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1234    0.7142   -1.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6877   -1.3764   -1.1182 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6457    2.1040    0.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5396    1.3959   -0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1998   -0.6676   -1.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0906   -1.3517   -0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0812   -1.5413    1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2363   -2.4276   -0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7604   -0.8285   -1.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2953   -1.3805    0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9239    1.7503    2.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9472    1.4280   -1.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3361    0.5155   -2.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396    1.5852   -0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 11 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 22  9  1  0
 24  9  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 20 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
M  END

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      -8.002  -6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335  -6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.000  -6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.194  -6.597   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       5.335  -6.160   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0       4.001  -5.390   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335 -10.780   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668 -13.090   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002 -15.400   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.336 -17.710   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.668 -17.710   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    9                                                       
CONECT    9    8   10   13   15                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12    9                                                       
CONECT   14   12   15                                                       
CONECT   15   14    9                                                       
CONECT   16   11   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0247875
HETATM    1  C1  UNL     1       8.231   1.021  -0.623  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.377   0.173  -1.466  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.303  -0.426  -0.898  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.005  -0.235   0.510  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.739   0.392   0.921  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.438  -0.260   0.675  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.018  -0.572  -0.709  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.687  -1.145  -0.874  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.421  -0.553  -0.571  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.064  -0.104   0.724  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.322   0.736   0.390  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.558   0.182   1.062  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.684   1.031   0.694  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.750   0.626   0.050  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.997  -0.734  -0.408  1.00  0.00           C  
HETATM   16  C16 UNL     1      -6.190  -1.374   0.186  1.00  0.00           C  
HETATM   17  C17 UNL     1      -7.499  -0.752  -0.065  1.00  0.00           C  
HETATM   18  C18 UNL     1      -7.715   0.611   0.436  1.00  0.00           C  
HETATM   19  O1  UNL     1      -8.202   1.510  -0.312  1.00  0.00           O  
HETATM   20  O2  UNL     1      -7.385   0.924   1.742  1.00  0.00           O  
HETATM   21  C19 UNL     1      -1.359   0.694  -1.092  1.00  0.00           C  
HETATM   22  C20 UNL     1       0.123   0.714  -1.427  1.00  0.00           C  
HETATM   23  N1  UNL     1      -1.633  -0.671  -1.462  1.00  0.00           N  
HETATM   24  N2  UNL     1      -0.688  -1.376  -1.118  1.00  0.00           N  
HETATM   25  H1  UNL     1       8.990   1.550  -1.265  1.00  0.00           H  
HETATM   26  H2  UNL     1       8.720   0.496   0.218  1.00  0.00           H  
HETATM   27  H3  UNL     1       7.647   1.871  -0.154  1.00  0.00           H  
HETATM   28  H4  UNL     1       7.609   0.039  -2.505  1.00  0.00           H  
HETATM   29  H5  UNL     1       5.741  -1.039  -1.558  1.00  0.00           H  
HETATM   30  H6  UNL     1       6.099  -1.245   1.052  1.00  0.00           H  
HETATM   31  H7  UNL     1       6.833   0.396   0.950  1.00  0.00           H  
HETATM   32  H8  UNL     1       4.834   0.566   2.045  1.00  0.00           H  
HETATM   33  H9  UNL     1       4.723   1.470   0.537  1.00  0.00           H  
HETATM   34  H10 UNL     1       2.618   0.253   1.239  1.00  0.00           H  
HETATM   35  H11 UNL     1       3.505  -1.285   1.204  1.00  0.00           H  
HETATM   36  H12 UNL     1       3.756  -1.413  -1.027  1.00  0.00           H  
HETATM   37  H13 UNL     1       3.295   0.217  -1.449  1.00  0.00           H  
HETATM   38  H14 UNL     1       1.712  -2.181  -0.363  1.00  0.00           H  
HETATM   39  H15 UNL     1       1.630  -1.507  -1.971  1.00  0.00           H  
HETATM   40  H16 UNL     1       0.506   0.544   1.367  1.00  0.00           H  
HETATM   41  H17 UNL     1      -0.456  -0.982   1.319  1.00  0.00           H  
HETATM   42  H18 UNL     1      -1.198   1.794   0.691  1.00  0.00           H  
HETATM   43  H19 UNL     1      -2.389   0.332   2.185  1.00  0.00           H  
HETATM   44  H20 UNL     1      -2.728  -0.870   0.860  1.00  0.00           H  
HETATM   45  H21 UNL     1      -3.646   2.104   0.974  1.00  0.00           H  
HETATM   46  H22 UNL     1      -5.540   1.396  -0.196  1.00  0.00           H  
HETATM   47  H23 UNL     1      -5.200  -0.668  -1.542  1.00  0.00           H  
HETATM   48  H24 UNL     1      -4.091  -1.352  -0.347  1.00  0.00           H  
HETATM   49  H25 UNL     1      -6.081  -1.541   1.298  1.00  0.00           H  
HETATM   50  H26 UNL     1      -6.236  -2.428  -0.248  1.00  0.00           H  
HETATM   51  H27 UNL     1      -7.760  -0.828  -1.154  1.00  0.00           H  
HETATM   52  H28 UNL     1      -8.295  -1.380   0.426  1.00  0.00           H  
HETATM   53  H29 UNL     1      -6.924   1.750   2.051  1.00  0.00           H  
HETATM   54  H30 UNL     1      -1.947   1.428  -1.596  1.00  0.00           H  
HETATM   55  H31 UNL     1       0.336   0.515  -2.477  1.00  0.00           H  
HETATM   56  H32 UNL     1       0.640   1.585  -0.987  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    3   28
CONECT    3    4   29
CONECT    4    5   30   31
CONECT    5    6   32   33
CONECT    6    7   34   35
CONECT    7    8   36   37
CONECT    8    9   38   39
CONECT    9   10   22   24
CONECT   10   11   40   41
CONECT   11   12   21   42
CONECT   12   13   43   44
CONECT   13   14   14   45
CONECT   14   15   46
CONECT   15   16   47   48
CONECT   16   17   49   50
CONECT   17   18   51   52
CONECT   18   19   19   20
CONECT   20   53
CONECT   21   22   23   54
CONECT   22   55   56
CONECT   23   24   24
END

HMDB0247875
     RDKit          3D
(Z)-7-[(1S,4R,6R)-4-[(E)-Oct-6-enyl]-2,3-diazabicyclo[2.2.1]hept-2-en-6-yl]he...
 56 57  0  0  0  0  0  0  0  0999 V2000
    8.2313    1.0214   -0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3766    0.1729   -1.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3028   -0.4262   -0.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0045   -0.2346    0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7395    0.3918    0.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4381   -0.2595    0.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0180   -0.5716   -0.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6868   -1.1451   -0.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4214   -0.5533   -0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0644   -0.1039    0.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3223    0.7362    0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5582    0.1815    1.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6841    1.0308    0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7498    0.6260    0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9973   -0.7338   -0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1898   -1.3738    0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4992   -0.7524   -0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7147    0.6106    0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2023    1.5103   -0.3120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3846    0.9237    1.7417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3587    0.6936   -1.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1234    0.7142   -1.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6333   -0.6710   -1.4615 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6877   -1.3764   -1.1182 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9902    1.5504   -1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7202    0.4962    0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6472    1.8710   -0.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6091    0.0390   -2.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7412   -1.0386   -1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0989   -1.2452    1.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8331    0.3964    0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8336    0.5665    2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7230    1.4696    0.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6179    0.2534    1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5048   -1.2852    1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7561   -1.4135   -1.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2953    0.2167   -1.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7123   -2.1815   -0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6296   -1.5067   -1.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5063    0.5437    1.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4556   -0.9815    1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1981    1.7941    0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3892    0.3321    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7279   -0.8701    0.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6457    2.1040    0.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5396    1.3959   -0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1998   -0.6676   -1.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0906   -1.3517   -0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0812   -1.5413    1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2363   -2.4276   -0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7604   -0.8285   -1.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2953   -1.3805    0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9239    1.7503    2.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9472    1.4280   -1.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3361    0.5155   -2.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396    1.5852   -0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 11 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 22  9  1  0
 24  9  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 20 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(Z)-7-[(1S,4R,6R)-4-[(e)-Oct-6-enyl]-2,3-diazabicyclo[2.2.1]hept-2-en-6-yl]hept-5-enoate	Generator

Chemical Formula

C₂₀H₃₂N₂O₂

Average Molecular Weight

332.488

Monoisotopic Molecular Weight

332.246378278

IUPAC Name

7-[1-(oct-6-en-1-yl)-2,3-diazabicyclo[2.2.1]hept-2-en-5-yl]hept-5-enoic acid

Traditional Name

7-[1-(oct-6-en-1-yl)-2,3-diazabicyclo[2.2.1]hept-2-en-5-yl]hept-5-enoic acid

CAS Registry Number

Not Available

SMILES

CC=CCCCCCC12CC(CC=CCCCC(O)=O)C(C1)N=N2

InChI Identifier

InChI=1S/C20H32N2O2/c1-2-3-4-5-8-11-14-20-15-17(18(16-20)21-22-20)12-9-6-7-10-13-19(23)24/h2-3,6,9,17-18H,4-5,7-8,10-16H2,1H3,(H,23,24)

InChI Key

PEZZZRQWIOKEBE-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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Amino fatty acid
Heterocyclic fatty acid
Unsaturated fatty acid
Azo compound
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	6.21	ALOGPS
logP	5.07	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	4.49	ChemAxon
pKa (Strongest Basic)	1.06	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	62.02 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	99.32 m³·mol⁻¹	ChemAxon
Polarizability	40.63 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	216.574	30932474
DeepCCS	[M+Na]+	193.168	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	18.8622 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.58 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3115.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	366.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	212.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	214.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	486.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	790.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	573.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	106.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1807.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	591.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1494.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	570.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	457.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	329.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	382.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(Z)-7-[(1S,4R,6R)-4-[(E)-Oct-6-enyl]-2,3-diazabicyclo[2.2.1]hept-2-en-6-yl]hept-5-enoic acid	CC=CCCCCCC12CC(CC=CCCCC(O)=O)C(C1)N=N2	3393.8	Standard polar	33892256
(Z)-7-[(1S,4R,6R)-4-[(E)-Oct-6-enyl]-2,3-diazabicyclo[2.2.1]hept-2-en-6-yl]hept-5-enoic acid	CC=CCCCCCC12CC(CC=CCCCC(O)=O)C(C1)N=N2	2122.7	Standard non polar	33892256
(Z)-7-[(1S,4R,6R)-4-[(E)-Oct-6-enyl]-2,3-diazabicyclo[2.2.1]hept-2-en-6-yl]hept-5-enoic acid	CC=CCCCCCC12CC(CC=CCCCC(O)=O)C(C1)N=N2	2639.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-7-[(1S,4R,6R)-4-[(E)-Oct-6-enyl]-2,3-diazabicyclo[2.2.1]hept-2-en-6-yl]hept-5-enoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0kfx-7961000000-bbf15a2d790d0e1b78ab	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-7-[(1S,4R,6R)-4-[(E)-Oct-6-enyl]-2,3-diazabicyclo[2.2.1]hept-2-en-6-yl]hept-5-enoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-7-[(1S,4R,6R)-4-[(E)-Oct-6-enyl]-2,3-diazabicyclo[2.2.1]hept-2-en-6-yl]hept-5-enoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-7-[(1S,4R,6R)-4-[(E)-Oct-6-enyl]-2,3-diazabicyclo[2.2.1]hept-2-en-6-yl]hept-5-enoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-7-[(1S,4R,6R)-4-[(E)-Oct-6-enyl]-2,3-diazabicyclo[2.2.1]hept-2-en-6-yl]hept-5-enoic acid 10V, Positive-QTOF	splash10-0159-0029000000-b45365231579473f09e0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-7-[(1S,4R,6R)-4-[(E)-Oct-6-enyl]-2,3-diazabicyclo[2.2.1]hept-2-en-6-yl]hept-5-enoic acid 20V, Positive-QTOF	splash10-015a-5097000000-8433fe8cb2addd03ca24	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-7-[(1S,4R,6R)-4-[(E)-Oct-6-enyl]-2,3-diazabicyclo[2.2.1]hept-2-en-6-yl]hept-5-enoic acid 40V, Positive-QTOF	splash10-0aor-9100000000-eef1a6636904e564d69c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-7-[(1S,4R,6R)-4-[(E)-Oct-6-enyl]-2,3-diazabicyclo[2.2.1]hept-2-en-6-yl]hept-5-enoic acid 10V, Negative-QTOF	splash10-001i-0009000000-e9d968d255fbd0a04537	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-7-[(1S,4R,6R)-4-[(E)-Oct-6-enyl]-2,3-diazabicyclo[2.2.1]hept-2-en-6-yl]hept-5-enoic acid 20V, Negative-QTOF	splash10-001i-0029000000-4a741e7d10aa5a85c711	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-7-[(1S,4R,6R)-4-[(E)-Oct-6-enyl]-2,3-diazabicyclo[2.2.1]hept-2-en-6-yl]hept-5-enoic acid 40V, Negative-QTOF	splash10-001i-2292000000-527276f7f4c7fa46dc5f	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

78409842

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for (Z)-7-[(1S,4R,6R)-4-[(E)-Oct-6-enyl]-2,3-diazabicyclo[2.2.1]hept-2-en-6-yl]hept-5-enoic acid (HMDB0247875)

MOL for HMDB0247875 ((Z)-7-[(1S,4R,6R)-4-[(E)-Oct-6-enyl]-2,3-diazabicyclo[2.2.1]hept-2-en-6-yl]hept-5-enoic acid)

3D MOL for HMDB0247875 ((Z)-7-[(1S,4R,6R)-4-[(E)-Oct-6-enyl]-2,3-diazabicyclo[2.2.1]hept-2-en-6-yl]hept-5-enoic acid)

3D SDF for HMDB0247875 ((Z)-7-[(1S,4R,6R)-4-[(E)-Oct-6-enyl]-2,3-diazabicyclo[2.2.1]hept-2-en-6-yl]hept-5-enoic acid)

3D-SDF for HMDB0247875 ((Z)-7-[(1S,4R,6R)-4-[(E)-Oct-6-enyl]-2,3-diazabicyclo[2.2.1]hept-2-en-6-yl]hept-5-enoic acid)

PDB for HMDB0247875 ((Z)-7-[(1S,4R,6R)-4-[(E)-Oct-6-enyl]-2,3-diazabicyclo[2.2.1]hept-2-en-6-yl]hept-5-enoic acid)

3D PDB for HMDB0247875 ((Z)-7-[(1S,4R,6R)-4-[(E)-Oct-6-enyl]-2,3-diazabicyclo[2.2.1]hept-2-en-6-yl]hept-5-enoic acid)

SMILES for HMDB0247875 ((Z)-7-[(1S,4R,6R)-4-[(E)-Oct-6-enyl]-2,3-diazabicyclo[2.2.1]hept-2-en-6-yl]hept-5-enoic acid)

INCHI for HMDB0247875 ((Z)-7-[(1S,4R,6R)-4-[(E)-Oct-6-enyl]-2,3-diazabicyclo[2.2.1]hept-2-en-6-yl]hept-5-enoic acid)

Structure for HMDB0247875 ((Z)-7-[(1S,4R,6R)-4-[(E)-Oct-6-enyl]-2,3-diazabicyclo[2.2.1]hept-2-en-6-yl]hept-5-enoic acid)

3D Structure for HMDB0247875 ((Z)-7-[(1S,4R,6R)-4-[(E)-Oct-6-enyl]-2,3-diazabicyclo[2.2.1]hept-2-en-6-yl]hept-5-enoic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra