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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:35:52 UTC

Update Date

2021-09-26 23:15:03 UTC

HMDB ID

HMDB0258266

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid

Description

5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid, also known as SF-6,5 or 5-[(6-carbamimidamido-1-hydroxyhexylidene)amino]pentanoate, belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. Based on a literature review very few articles have been published on 5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5-((6-((aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic 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

HMDB0258266
     RDKit          3D
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid
 43 42  0  0  0  0  0  0  0  0999 V2000
    6.1964   -1.5281   -0.8049 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8310   -0.2436   -1.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7379    0.5660   -1.9702 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6589    0.2109   -0.9862 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7278   -0.6135   -0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5367    0.0597    1.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9962    1.4413    0.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6850    1.3551    0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7118    0.5633    0.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6079    0.4740    0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7439    1.0252   -0.8371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6484   -0.2371    0.9134 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341   -0.3129    0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9410   -1.0919    0.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2546   -1.1778    0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8208    0.1945    0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1342    0.0883   -0.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1351   -0.2194   -0.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2921    0.3056   -2.0400 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2120   -1.7448    0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4568   -2.2839   -1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7406    1.6057   -1.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4455    0.0955   -2.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1725   -1.6113   -0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8078   -0.7788   -0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5656    0.2112    1.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9098   -0.5296    1.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7425    2.0538    0.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8235    1.9090    1.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7678    0.9264   -0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2879    2.3962   -0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0487   -0.4929    1.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6484    1.0317    1.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5280   -0.6938    1.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3003    0.7313    0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7270   -0.7406   -0.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5578   -2.1014    1.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0910   -0.5768    1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0826   -1.6233   -0.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9688   -1.8377    0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1417    0.7093   -0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9610    0.7648    0.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8404   -0.3232   -2.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  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  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 19 43  1  0
M  END

  Mrv1652309112121362D          

 19 18  0  0  0  0            999 V2000
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    3.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612    2.7474    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  2  0  0  0  0
  4  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  2  0  0  0  0
 11 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258266

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(N)=NCCCCCC(=O)NCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H24N4O3/c13-12(14)16-9-4-1-2-6-10(17)15-8-5-3-7-11(18)19/h1-9H2,(H,15,17)(H,18,19)(H4,13,14,16)

> <INCHI_KEY>
BULXDAAOZVOYBI-UHFFFAOYSA-N

> <FORMULA>
C12H24N4O3

> <MOLECULAR_WEIGHT>
272.349

> <EXACT_MASS>
272.184840649

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
30.566498431890995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{6-[(diaminomethylidene)amino]hexanamido}pentanoic acid

> <ALOGPS_LOGP>
-0.15

> <JCHEM_LOGP>
-1.900467860362074

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.994355422354857

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.171854453400198

> <JCHEM_PKA_STRONGEST_BASIC>
11.732132198280539

> <JCHEM_POLAR_SURFACE_AREA>
130.8

> <JCHEM_REFRACTIVITY>
71.94050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{6-[(diaminomethylidene)amino]hexanamido}pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258266
     RDKit          3D
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid
 43 42  0  0  0  0  0  0  0  0999 V2000
    6.1964   -1.5281   -0.8049 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8310   -0.2436   -1.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7379    0.5660   -1.9702 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6589    0.2109   -0.9862 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7278   -0.6135   -0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5367    0.0597    1.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9962    1.4413    0.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6850    1.3551    0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7118    0.5633    0.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6079    0.4740    0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7439    1.0252   -0.8371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6484   -0.2371    0.9134 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341   -0.3129    0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9410   -1.0919    0.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2546   -1.1778    0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8208    0.1945    0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1342    0.0883   -0.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1351   -0.2194   -0.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2921    0.3056   -2.0400 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2120   -1.7448    0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4568   -2.2839   -1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7406    1.6057   -1.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4455    0.0955   -2.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1725   -1.6113   -0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8078   -0.7788   -0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5656    0.2112    1.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9098   -0.5296    1.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7425    2.0538    0.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8235    1.9090    1.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7678    0.9264   -0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2879    2.3962   -0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0487   -0.4929    1.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6484    1.0317    1.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5280   -0.6938    1.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3003    0.7313    0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7270   -0.7406   -0.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5578   -2.1014    1.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0910   -0.5768    1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0826   -1.6233   -0.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9688   -1.8377    0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1417    0.7093   -0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9610    0.7648    0.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8404   -0.3232   -2.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  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  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 19 43  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      22.219   6.668   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.218   7.438   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      18.218   8.978   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      16.885   6.668   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.216   7.438   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.883   6.668   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      10.216   8.978   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      26.220   7.438   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      27.554   6.668   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      28.888   7.438   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0      27.554   5.128   0.000  0.00  0.00           N+0
CONECT    1    2   14                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    1   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

COMPND    HMDB0258266
HETATM    1  N1  UNL     1       6.196  -1.528  -0.805  1.00  0.00           N  
HETATM    2  C1  UNL     1       5.831  -0.244  -1.244  1.00  0.00           C  
HETATM    3  N2  UNL     1       6.738   0.566  -1.970  1.00  0.00           N  
HETATM    4  N3  UNL     1       4.659   0.211  -0.986  1.00  0.00           N  
HETATM    5  C2  UNL     1       3.728  -0.613  -0.244  1.00  0.00           C  
HETATM    6  C3  UNL     1       3.537   0.060   1.102  1.00  0.00           C  
HETATM    7  C4  UNL     1       2.996   1.441   0.860  1.00  0.00           C  
HETATM    8  C5  UNL     1       1.685   1.355   0.128  1.00  0.00           C  
HETATM    9  C6  UNL     1       0.712   0.563   0.973  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.608   0.474   0.275  1.00  0.00           C  
HETATM   11  O1  UNL     1      -0.744   1.025  -0.837  1.00  0.00           O  
HETATM   12  N4  UNL     1      -1.648  -0.237   0.913  1.00  0.00           N  
HETATM   13  C8  UNL     1      -2.934  -0.313   0.211  1.00  0.00           C  
HETATM   14  C9  UNL     1      -3.941  -1.092   0.996  1.00  0.00           C  
HETATM   15  C10 UNL     1      -5.255  -1.178   0.262  1.00  0.00           C  
HETATM   16  C11 UNL     1      -5.821   0.194   0.021  1.00  0.00           C  
HETATM   17  C12 UNL     1      -7.134   0.088  -0.698  1.00  0.00           C  
HETATM   18  O2  UNL     1      -8.135  -0.219  -0.010  1.00  0.00           O  
HETATM   19  O3  UNL     1      -7.292   0.306  -2.040  1.00  0.00           O  
HETATM   20  H1  UNL     1       6.212  -1.745   0.207  1.00  0.00           H  
HETATM   21  H2  UNL     1       6.457  -2.284  -1.467  1.00  0.00           H  
HETATM   22  H3  UNL     1       6.741   1.606  -1.941  1.00  0.00           H  
HETATM   23  H4  UNL     1       7.445   0.095  -2.570  1.00  0.00           H  
HETATM   24  H5  UNL     1       4.172  -1.611  -0.006  1.00  0.00           H  
HETATM   25  H6  UNL     1       2.808  -0.779  -0.803  1.00  0.00           H  
HETATM   26  H7  UNL     1       4.566   0.211   1.522  1.00  0.00           H  
HETATM   27  H8  UNL     1       2.910  -0.530   1.792  1.00  0.00           H  
HETATM   28  H9  UNL     1       3.742   2.054   0.298  1.00  0.00           H  
HETATM   29  H10 UNL     1       2.824   1.909   1.868  1.00  0.00           H  
HETATM   30  H11 UNL     1       1.768   0.926  -0.879  1.00  0.00           H  
HETATM   31  H12 UNL     1       1.288   2.396  -0.040  1.00  0.00           H  
HETATM   32  H13 UNL     1       1.049  -0.493   1.094  1.00  0.00           H  
HETATM   33  H14 UNL     1       0.648   1.032   1.959  1.00  0.00           H  
HETATM   34  H15 UNL     1      -1.528  -0.694   1.839  1.00  0.00           H  
HETATM   35  H16 UNL     1      -3.300   0.731   0.064  1.00  0.00           H  
HETATM   36  H17 UNL     1      -2.727  -0.741  -0.783  1.00  0.00           H  
HETATM   37  H18 UNL     1      -3.558  -2.101   1.277  1.00  0.00           H  
HETATM   38  H19 UNL     1      -4.091  -0.577   1.986  1.00  0.00           H  
HETATM   39  H20 UNL     1      -5.083  -1.623  -0.754  1.00  0.00           H  
HETATM   40  H21 UNL     1      -5.969  -1.838   0.802  1.00  0.00           H  
HETATM   41  H22 UNL     1      -5.142   0.709  -0.722  1.00  0.00           H  
HETATM   42  H23 UNL     1      -5.961   0.765   0.939  1.00  0.00           H  
HETATM   43  H24 UNL     1      -7.840  -0.323  -2.593  1.00  0.00           H  
CONECT    1    2   20   21
CONECT    2    3    4    4
CONECT    3   22   23
CONECT    4    5
CONECT    5    6   24   25
CONECT    6    7   26   27
CONECT    7    8   28   29
CONECT    8    9   30   31
CONECT    9   10   32   33
CONECT   10   11   11   12
CONECT   12   13   34
CONECT   13   14   35   36
CONECT   14   15   37   38
CONECT   15   16   39   40
CONECT   16   17   41   42
CONECT   17   18   18   19
CONECT   19   43
END

HMDB0258266
     RDKit          3D
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid
 43 42  0  0  0  0  0  0  0  0999 V2000
    6.1964   -1.5281   -0.8049 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8310   -0.2436   -1.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7379    0.5660   -1.9702 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6589    0.2109   -0.9862 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7278   -0.6135   -0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5367    0.0597    1.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9962    1.4413    0.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6850    1.3551    0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7118    0.5633    0.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6079    0.4740    0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7439    1.0252   -0.8371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6484   -0.2371    0.9134 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341   -0.3129    0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9410   -1.0919    0.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2546   -1.1778    0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8208    0.1945    0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1342    0.0883   -0.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1351   -0.2194   -0.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2921    0.3056   -2.0400 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2120   -1.7448    0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4568   -2.2839   -1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7406    1.6057   -1.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4455    0.0955   -2.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1725   -1.6113   -0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8078   -0.7788   -0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5656    0.2112    1.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9098   -0.5296    1.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7425    2.0538    0.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8235    1.9090    1.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7678    0.9264   -0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2879    2.3962   -0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0487   -0.4929    1.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6484    1.0317    1.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5280   -0.6938    1.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3003    0.7313    0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7270   -0.7406   -0.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5578   -2.1014    1.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0910   -0.5768    1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0826   -1.6233   -0.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9688   -1.8377    0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1417    0.7093   -0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9610    0.7648    0.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8404   -0.3232   -2.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  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  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 19 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoate	Generator
5-[(6-Carbamimidamido-1-hydroxyhexylidene)amino]pentanoate	HMDB
SF-6,5	HMDB
SF 6,5	MeSH

Chemical Formula

C₁₂H₂₄N₄O₃

Average Molecular Weight

272.349

Monoisotopic Molecular Weight

272.184840649

IUPAC Name

5-{6-[(diaminomethylidene)amino]hexanamido}pentanoic acid

Traditional Name

5-{6-[(diaminomethylidene)amino]hexanamido}pentanoic acid

CAS Registry Number

Not Available

SMILES

NC(N)=NCCCCCC(=O)NCCCCC(O)=O

InChI Identifier

InChI=1S/C12H24N4O3/c13-12(14)16-9-4-1-2-6-10(17)15-8-5-3-7-11(18)19/h1-9H2,(H,15,17)(H,18,19)(H4,13,14,16)

InChI Key

BULXDAAOZVOYBI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty amides

Direct Parent

N-acyl amines

Alternative Parents

Substituents

N-acyl-amine
Straight chain fatty acid
Fatty acid
Carboxamide group
Guanidine
Secondary carboxylic acid amide
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Organopnictogen compound
Hydrocarbon derivative
Organic oxide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	-0.15	ALOGPS
logP	-1.9	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	4.17	ChemAxon
pKa (Strongest Basic)	11.73	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	130.8 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	71.94 m³·mol⁻¹	ChemAxon
Polarizability	30.57 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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+H]+	162.895	30932474
DeepCCS	[M-H]-	159.969	30932474
DeepCCS	[M-2H]-	196.036	30932474
DeepCCS	[M+Na]+	171.453	30932474
AllCCS	[M+H]+	161.2	32859911
AllCCS	[M+H-H2O]+	158.3	32859911
AllCCS	[M+NH4]+	163.8	32859911
AllCCS	[M+Na]+	164.6	32859911
AllCCS	[M-H]-	167.5	32859911
AllCCS	[M+Na-2H]-	168.2	32859911
AllCCS	[M+HCOO]-	169.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid	NC(N)=NCCCCCC(=O)NCCCCC(O)=O	3469.0	Standard polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid	NC(N)=NCCCCCC(=O)NCCCCC(O)=O	2348.1	Standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid	NC(N)=NCCCCCC(=O)NCCCCC(O)=O	2907.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,2TMS,isomer #1	C[Si](C)(C)NC(N)=NCCCCCC(=O)NCCCCC(=O)O[Si](C)(C)C	2791.3	Semi standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,2TMS,isomer #1	C[Si](C)(C)NC(N)=NCCCCCC(=O)NCCCCC(=O)O[Si](C)(C)C	2477.7	Standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,2TMS,isomer #1	C[Si](C)(C)NC(N)=NCCCCCC(=O)NCCCCC(=O)O[Si](C)(C)C	4636.9	Standard polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)CCCCN(C(=O)CCCCCN=C(N)N)[Si](C)(C)C	2617.6	Semi standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)CCCCN(C(=O)CCCCCN=C(N)N)[Si](C)(C)C	2500.5	Standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)CCCCN(C(=O)CCCCCN=C(N)N)[Si](C)(C)C	4783.0	Standard polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,2TMS,isomer #3	C[Si](C)(C)NC(=NCCCCCC(=O)NCCCCC(=O)O)N[Si](C)(C)C	2910.7	Semi standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,2TMS,isomer #3	C[Si](C)(C)NC(=NCCCCCC(=O)NCCCCC(=O)O)N[Si](C)(C)C	2454.9	Standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,2TMS,isomer #3	C[Si](C)(C)NC(=NCCCCCC(=O)NCCCCC(=O)O)N[Si](C)(C)C	4520.4	Standard polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,2TMS,isomer #4	C[Si](C)(C)N(C(N)=NCCCCCC(=O)NCCCCC(=O)O)[Si](C)(C)C	2858.5	Semi standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,2TMS,isomer #4	C[Si](C)(C)N(C(N)=NCCCCCC(=O)NCCCCC(=O)O)[Si](C)(C)C	2608.4	Standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,2TMS,isomer #4	C[Si](C)(C)N(C(N)=NCCCCCC(=O)NCCCCC(=O)O)[Si](C)(C)C	4537.2	Standard polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,2TMS,isomer #5	C[Si](C)(C)NC(N)=NCCCCCC(=O)N(CCCCC(=O)O)[Si](C)(C)C	2806.2	Semi standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,2TMS,isomer #5	C[Si](C)(C)NC(N)=NCCCCCC(=O)N(CCCCC(=O)O)[Si](C)(C)C	2515.4	Standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,2TMS,isomer #5	C[Si](C)(C)NC(N)=NCCCCCC(=O)N(CCCCC(=O)O)[Si](C)(C)C	4667.2	Standard polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,3TMS,isomer #1	C[Si](C)(C)NC(=NCCCCCC(=O)NCCCCC(=O)O[Si](C)(C)C)N[Si](C)(C)C	2919.9	Semi standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,3TMS,isomer #1	C[Si](C)(C)NC(=NCCCCCC(=O)NCCCCC(=O)O[Si](C)(C)C)N[Si](C)(C)C	2408.7	Standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,3TMS,isomer #1	C[Si](C)(C)NC(=NCCCCCC(=O)NCCCCC(=O)O[Si](C)(C)C)N[Si](C)(C)C	4163.9	Standard polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)CCCCNC(=O)CCCCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C	2822.8	Semi standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)CCCCNC(=O)CCCCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C	2586.4	Standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)CCCCNC(=O)CCCCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C	4350.8	Standard polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,3TMS,isomer #3	C[Si](C)(C)NC(N)=NCCCCCC(=O)N(CCCCC(=O)O[Si](C)(C)C)[Si](C)(C)C	2780.7	Semi standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,3TMS,isomer #3	C[Si](C)(C)NC(N)=NCCCCCC(=O)N(CCCCC(=O)O[Si](C)(C)C)[Si](C)(C)C	2499.8	Standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,3TMS,isomer #3	C[Si](C)(C)NC(N)=NCCCCCC(=O)N(CCCCC(=O)O[Si](C)(C)C)[Si](C)(C)C	4478.0	Standard polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,3TMS,isomer #4	C[Si](C)(C)NC(=NCCCCCC(=O)NCCCCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2962.5	Semi standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,3TMS,isomer #4	C[Si](C)(C)NC(=NCCCCCC(=O)NCCCCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2641.9	Standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,3TMS,isomer #4	C[Si](C)(C)NC(=NCCCCCC(=O)NCCCCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3894.4	Standard polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,3TMS,isomer #5	C[Si](C)(C)NC(=NCCCCCC(=O)N(CCCCC(=O)O)[Si](C)(C)C)N[Si](C)(C)C	2919.1	Semi standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,3TMS,isomer #5	C[Si](C)(C)NC(=NCCCCCC(=O)N(CCCCC(=O)O)[Si](C)(C)C)N[Si](C)(C)C	2457.5	Standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,3TMS,isomer #5	C[Si](C)(C)NC(=NCCCCCC(=O)N(CCCCC(=O)O)[Si](C)(C)C)N[Si](C)(C)C	4198.8	Standard polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,3TMS,isomer #6	C[Si](C)(C)N(CCCCC(=O)O)C(=O)CCCCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C	2836.8	Semi standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,3TMS,isomer #6	C[Si](C)(C)N(CCCCC(=O)O)C(=O)CCCCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C	2632.3	Standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,3TMS,isomer #6	C[Si](C)(C)N(CCCCC(=O)O)C(=O)CCCCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C	4369.6	Standard polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,4TMS,isomer #1	C[Si](C)(C)NC(=NCCCCCC(=O)NCCCCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2929.1	Semi standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,4TMS,isomer #1	C[Si](C)(C)NC(=NCCCCCC(=O)NCCCCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2594.6	Standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,4TMS,isomer #1	C[Si](C)(C)NC(=NCCCCCC(=O)NCCCCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3566.2	Standard polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,4TMS,isomer #2	C[Si](C)(C)NC(=NCCCCCC(=O)N(CCCCC(=O)O[Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	2914.6	Semi standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,4TMS,isomer #2	C[Si](C)(C)NC(=NCCCCCC(=O)N(CCCCC(=O)O[Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	2412.2	Standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,4TMS,isomer #2	C[Si](C)(C)NC(=NCCCCCC(=O)N(CCCCC(=O)O[Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	3875.3	Standard polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)CCCCN(C(=O)CCCCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2799.1	Semi standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)CCCCN(C(=O)CCCCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2599.5	Standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)CCCCN(C(=O)CCCCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4235.0	Standard polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,4TMS,isomer #4	C[Si](C)(C)N(C(=NCCCCCC(=O)NCCCCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2996.0	Semi standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,4TMS,isomer #4	C[Si](C)(C)N(C(=NCCCCCC(=O)NCCCCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2809.6	Standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,4TMS,isomer #4	C[Si](C)(C)N(C(=NCCCCCC(=O)NCCCCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3365.6	Standard polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,4TMS,isomer #5	C[Si](C)(C)NC(=NCCCCCC(=O)N(CCCCC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2928.8	Semi standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,4TMS,isomer #5	C[Si](C)(C)NC(=NCCCCCC(=O)N(CCCCC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2640.8	Standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,4TMS,isomer #5	C[Si](C)(C)NC(=NCCCCCC(=O)N(CCCCC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3632.8	Standard polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCNC(=O)CCCCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2948.5	Semi standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCNC(=O)CCCCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2761.0	Standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCNC(=O)CCCCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3064.5	Standard polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,5TMS,isomer #2	C[Si](C)(C)NC(=NCCCCCC(=O)N(CCCCC(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2887.3	Semi standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,5TMS,isomer #2	C[Si](C)(C)NC(=NCCCCCC(=O)N(CCCCC(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2600.6	Standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,5TMS,isomer #2	C[Si](C)(C)NC(=NCCCCCC(=O)N(CCCCC(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3332.4	Standard polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,5TMS,isomer #3	C[Si](C)(C)N(CCCCC(=O)O)C(=O)CCCCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2944.0	Semi standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,5TMS,isomer #3	C[Si](C)(C)N(CCCCC(=O)O)C(=O)CCCCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2804.5	Standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,5TMS,isomer #3	C[Si](C)(C)N(CCCCC(=O)O)C(=O)CCCCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3167.8	Standard polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCN(C(=O)CCCCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2940.0	Semi standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCN(C(=O)CCCCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2772.5	Standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCN(C(=O)CCCCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2902.5	Standard polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(N)=NCCCCCC(=O)NCCCCC(=O)O[Si](C)(C)C(C)(C)C	3271.9	Semi standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(N)=NCCCCCC(=O)NCCCCC(=O)O[Si](C)(C)C(C)(C)C	2816.9	Standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(N)=NCCCCCC(=O)NCCCCC(=O)O[Si](C)(C)C(C)(C)C	4531.1	Standard polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCCCN(C(=O)CCCCCN=C(N)N)[Si](C)(C)C(C)(C)C	3074.9	Semi standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCCCN(C(=O)CCCCCN=C(N)N)[Si](C)(C)C(C)(C)C	2871.6	Standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCCCN(C(=O)CCCCCN=C(N)N)[Si](C)(C)C(C)(C)C	4710.3	Standard polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=NCCCCCC(=O)NCCCCC(=O)O)N[Si](C)(C)C(C)(C)C	3364.5	Semi standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=NCCCCCC(=O)NCCCCC(=O)O)N[Si](C)(C)C(C)(C)C	2759.2	Standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=NCCCCCC(=O)NCCCCC(=O)O)N[Si](C)(C)C(C)(C)C	4198.0	Standard polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(N)=NCCCCCC(=O)NCCCCC(=O)O)[Si](C)(C)C(C)(C)C	3272.6	Semi standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(N)=NCCCCCC(=O)NCCCCC(=O)O)[Si](C)(C)C(C)(C)C	2928.2	Standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(N)=NCCCCCC(=O)NCCCCC(=O)O)[Si](C)(C)C(C)(C)C	4430.8	Standard polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(N)=NCCCCCC(=O)N(CCCCC(=O)O)[Si](C)(C)C(C)(C)C	3242.1	Semi standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(N)=NCCCCCC(=O)N(CCCCC(=O)O)[Si](C)(C)C(C)(C)C	2819.2	Standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(N)=NCCCCCC(=O)N(CCCCC(=O)O)[Si](C)(C)C(C)(C)C	4547.8	Standard polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCCCCCC(=O)NCCCCC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3601.7	Semi standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCCCCCC(=O)NCCCCC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2883.7	Standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCCCCCC(=O)NCCCCC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3948.7	Standard polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCCCNC(=O)CCCCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3470.8	Semi standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCCCNC(=O)CCCCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3072.2	Standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCCCNC(=O)CCCCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4318.5	Standard polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(N)=NCCCCCC(=O)N(CCCCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3432.8	Semi standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(N)=NCCCCCC(=O)N(CCCCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2967.6	Standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(N)=NCCCCCC(=O)N(CCCCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4422.0	Standard polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=NCCCCCC(=O)NCCCCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3586.9	Semi standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=NCCCCCC(=O)NCCCCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3099.2	Standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=NCCCCCC(=O)NCCCCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3769.6	Standard polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=NCCCCCC(=O)N(CCCCC(=O)O)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3574.1	Semi standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=NCCCCCC(=O)N(CCCCC(=O)O)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2883.3	Standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=NCCCCCC(=O)N(CCCCC(=O)O)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4002.2	Standard polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CCCCC(=O)O)C(=O)CCCCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3438.5	Semi standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CCCCC(=O)O)C(=O)CCCCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3088.3	Standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CCCCC(=O)O)C(=O)CCCCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4340.9	Standard polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCCCCCC(=O)NCCCCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3740.3	Semi standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCCCCCC(=O)NCCCCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3226.4	Standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCCCCCC(=O)NCCCCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3590.8	Standard polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NCCCCCC(=O)N(CCCCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3742.1	Semi standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NCCCCCC(=O)N(CCCCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3017.5	Standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NCCCCCC(=O)N(CCCCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3780.8	Standard polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCCCN(C(=O)CCCCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3624.2	Semi standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCCCN(C(=O)CCCCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3213.4	Standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCCCN(C(=O)CCCCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4250.6	Standard polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=NCCCCCC(=O)NCCCCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3760.8	Semi standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=NCCCCCC(=O)NCCCCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3365.2	Standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=NCCCCCC(=O)NCCCCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3475.3	Standard polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=NCCCCCC(=O)N(CCCCC(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3723.6	Semi standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=NCCCCCC(=O)N(CCCCC(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3224.0	Standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=NCCCCCC(=O)N(CCCCC(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3666.0	Standard polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCCNC(=O)CCCCCN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3923.9	Semi standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCCNC(=O)CCCCCN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3502.0	Standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCCNC(=O)CCCCCN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3334.5	Standard polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NCCCCCC(=O)N(CCCCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3890.1	Semi standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NCCCCCC(=O)N(CCCCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3344.9	Standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NCCCCCC(=O)N(CCCCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3524.1	Standard polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCCCC(=O)O)C(=O)CCCCCN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3900.4	Semi standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCCCC(=O)O)C(=O)CCCCCN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3496.1	Standard non polar	33892256
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCCCC(=O)O)C(=O)CCCCCN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3404.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fdo-7920000000-189fdc7f9d71acfaddfc	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	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

112660

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

126860

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 5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid (HMDB0258266)

MOL for HMDB0258266 (5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid)

3D MOL for HMDB0258266 (5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid)

3D SDF for HMDB0258266 (5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid)

3D-SDF for HMDB0258266 (5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid)

PDB for HMDB0258266 (5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid)

3D PDB for HMDB0258266 (5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid)

SMILES for HMDB0258266 (5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid)

INCHI for HMDB0258266 (5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid)

Structure for HMDB0258266 (5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid)

3D Structure for HMDB0258266 (5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra