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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:04:32 UTC

Update Date

2021-09-26 23:05:51 UTC

HMDB ID

HMDB0252929

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid

Description

2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid, also known as 4-(4-(4-(aminoiminomethyl)phenyl)-1-piperazinyl)-piperidineacetic acid, belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group. Based on a literature review very few articles have been published on 2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic 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


  Mrv1652309112113042D          

 25 27  0  0  0  0            999 V2000
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    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
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 O   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
  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
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END

HMDB0252929
     RDKit          3D
2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid
 52 54  0  0  0  0  0  0  0  0999 V2000
    7.7436    1.1346   -1.8303 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1237    1.4157   -0.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7852    2.1094    0.3018 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7323    1.0363   -0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0846    1.3584    0.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7584    1.0210    0.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0183    0.3480   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6830    0.0233    0.1678 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8984    0.4871    1.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2921    1.2348    0.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0170    0.4724   -0.2727 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8621   -0.5466    0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5233   -1.2416   -0.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8382   -1.8677   -0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8564   -0.8439   -0.2695 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7269   -1.3911    0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8247   -0.4989    1.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6199   -0.9413    2.0074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0629    0.7560    0.6394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1396    0.3255    0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9816   -0.0216    1.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1592   -0.0067   -1.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9460   -0.8527   -0.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6747    0.0396   -1.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0006    0.3704   -1.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3934    0.6445   -2.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5918    1.7139    0.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4253    3.0559    0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6479    1.8839    1.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3588    1.3099    1.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3825    1.1772    1.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4732   -0.4021    1.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1696    2.1043    0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8733    1.6630    1.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3295   -1.3338    0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6689   -0.5766   -1.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8578   -2.0644   -1.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6446   -2.4984    0.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1446   -2.5364   -1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1105   -1.7328    1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1869   -2.3110    0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0174    1.1124    0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7501    1.0734    0.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6969    0.8152   -0.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3034   -0.8065    1.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7395    0.8678    1.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6524   -0.5793   -2.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3190    0.8960   -1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5307   -1.4089   -1.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4890   -1.6358   -0.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1816   -0.4782   -2.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4681    0.0981   -2.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  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  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 15 20  1  0
 20 21  1  0
 11 22  1  0
 22 23  1  0
  7 24  1  0
 24 25  2  0
 25  4  1  0
 23  8  1  0
 21 12  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  5 29  1  0
  6 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 16 40  1  0
 16 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
M  END


  Mrv1652309112113042D          

 25 27  0  0  0  0            999 V2000
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    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
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 O   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
  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
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252929

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=N)C1=CC=C(C=C1)N1CCN(CC1)C1CCN(CC(O)=O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C18H27N5O2/c19-18(20)14-1-3-15(4-2-14)22-9-11-23(12-10-22)16-5-7-21(8-6-16)13-17(24)25/h1-4,16H,5-13H2,(H3,19,20)(H,24,25)

> <INCHI_KEY>
QGEGSJUSWLLZLH-UHFFFAOYSA-N

> <FORMULA>
C18H27N5O2

> <MOLECULAR_WEIGHT>
345.447

> <EXACT_MASS>
345.216475129

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
38.45249855189692

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl}acetic acid

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
-1.3155229875474375

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8929903085501465

> <JCHEM_PKA_STRONGEST_BASIC>
12.499890991664941

> <JCHEM_POLAR_SURFACE_AREA>
96.89

> <JCHEM_REFRACTIVITY>
109.7449

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl}acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252929
     RDKit          3D
2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid
 52 54  0  0  0  0  0  0  0  0999 V2000
    7.7436    1.1346   -1.8303 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1237    1.4157   -0.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7852    2.1094    0.3018 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7323    1.0363   -0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0846    1.3584    0.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7584    1.0210    0.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0183    0.3480   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6830    0.0233    0.1678 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8984    0.4871    1.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2921    1.2348    0.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0170    0.4724   -0.2727 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8621   -0.5466    0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5233   -1.2416   -0.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8382   -1.8677   -0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8564   -0.8439   -0.2695 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7269   -1.3911    0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8247   -0.4989    1.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6199   -0.9413    2.0074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0629    0.7560    0.6394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1396    0.3255    0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9816   -0.0216    1.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1592   -0.0067   -1.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9460   -0.8527   -0.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6747    0.0396   -1.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0006    0.3704   -1.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3934    0.6445   -2.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5918    1.7139    0.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4253    3.0559    0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6479    1.8839    1.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3588    1.3099    1.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3825    1.1772    1.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4732   -0.4021    1.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1696    2.1043    0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8733    1.6630    1.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3295   -1.3338    0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6689   -0.5766   -1.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8578   -2.0644   -1.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6446   -2.4984    0.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1446   -2.5364   -1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1105   -1.7328    1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1869   -2.3110    0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0174    1.1124    0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7501    1.0734    0.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6969    0.8152   -0.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3034   -0.8065    1.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7395    0.8678    1.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6524   -0.5793   -2.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3190    0.8960   -1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5307   -1.4089   -1.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4890   -1.6358   -0.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1816   -0.4782   -2.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4681    0.0981   -2.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  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  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 15 20  1  0
 20 21  1  0
 11 22  1  0
 22 23  1  0
  7 24  1  0
 24 25  2  0
 25  4  1  0
 23  8  1  0
 21 12  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  5 29  1  0
  6 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 16 40  1  0
 16 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  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       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.334 -10.010   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.334  -5.390   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       2.667   4.620   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0       0.000   4.620   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.000 -13.860   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.334 -11.550   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   22                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13   10   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19   16   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22    3   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0252929
HETATM    1  N1  UNL     1       7.744   1.135  -1.830  1.00  0.00           N  
HETATM    2  C1  UNL     1       7.124   1.416  -0.749  1.00  0.00           C  
HETATM    3  N2  UNL     1       7.785   2.109   0.302  1.00  0.00           N  
HETATM    4  C2  UNL     1       5.732   1.036  -0.561  1.00  0.00           C  
HETATM    5  C3  UNL     1       5.085   1.358   0.632  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.758   1.021   0.865  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.018   0.348  -0.080  1.00  0.00           C  
HETATM    8  N3  UNL     1       1.683   0.023   0.168  1.00  0.00           N  
HETATM    9  C6  UNL     1       0.898   0.487   1.291  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.292   1.235   0.680  1.00  0.00           C  
HETATM   11  N4  UNL     1      -1.017   0.472  -0.273  1.00  0.00           N  
HETATM   12  C8  UNL     1      -1.862  -0.547   0.243  1.00  0.00           C  
HETATM   13  C9  UNL     1      -2.523  -1.242  -0.950  1.00  0.00           C  
HETATM   14  C10 UNL     1      -3.838  -1.868  -0.545  1.00  0.00           C  
HETATM   15  N5  UNL     1      -4.856  -0.844  -0.269  1.00  0.00           N  
HETATM   16  C11 UNL     1      -5.727  -1.391   0.723  1.00  0.00           C  
HETATM   17  C12 UNL     1      -6.825  -0.499   1.126  1.00  0.00           C  
HETATM   18  O1  UNL     1      -7.620  -0.941   2.007  1.00  0.00           O  
HETATM   19  O2  UNL     1      -7.063   0.756   0.639  1.00  0.00           O  
HETATM   20  C13 UNL     1      -4.140   0.326   0.178  1.00  0.00           C  
HETATM   21  C14 UNL     1      -2.982  -0.022   1.101  1.00  0.00           C  
HETATM   22  C15 UNL     1      -0.159  -0.007  -1.319  1.00  0.00           C  
HETATM   23  C16 UNL     1       0.946  -0.853  -0.722  1.00  0.00           C  
HETATM   24  C17 UNL     1       3.675   0.040  -1.250  1.00  0.00           C  
HETATM   25  C18 UNL     1       5.001   0.370  -1.497  1.00  0.00           C  
HETATM   26  H1  UNL     1       7.393   0.644  -2.659  1.00  0.00           H  
HETATM   27  H2  UNL     1       8.592   1.714   0.813  1.00  0.00           H  
HETATM   28  H3  UNL     1       7.425   3.056   0.551  1.00  0.00           H  
HETATM   29  H4  UNL     1       5.648   1.884   1.380  1.00  0.00           H  
HETATM   30  H5  UNL     1       3.359   1.310   1.806  1.00  0.00           H  
HETATM   31  H6  UNL     1       1.383   1.177   1.966  1.00  0.00           H  
HETATM   32  H7  UNL     1       0.473  -0.402   1.842  1.00  0.00           H  
HETATM   33  H8  UNL     1       0.170   2.104   0.128  1.00  0.00           H  
HETATM   34  H9  UNL     1      -0.873   1.663   1.490  1.00  0.00           H  
HETATM   35  H10 UNL     1      -1.330  -1.334   0.827  1.00  0.00           H  
HETATM   36  H11 UNL     1      -2.669  -0.577  -1.799  1.00  0.00           H  
HETATM   37  H12 UNL     1      -1.858  -2.064  -1.255  1.00  0.00           H  
HETATM   38  H13 UNL     1      -3.645  -2.498   0.346  1.00  0.00           H  
HETATM   39  H14 UNL     1      -4.145  -2.536  -1.367  1.00  0.00           H  
HETATM   40  H15 UNL     1      -5.111  -1.733   1.585  1.00  0.00           H  
HETATM   41  H16 UNL     1      -6.187  -2.311   0.294  1.00  0.00           H  
HETATM   42  H17 UNL     1      -8.017   1.112   0.503  1.00  0.00           H  
HETATM   43  H18 UNL     1      -4.750   1.073   0.681  1.00  0.00           H  
HETATM   44  H19 UNL     1      -3.697   0.815  -0.719  1.00  0.00           H  
HETATM   45  H20 UNL     1      -3.303  -0.807   1.845  1.00  0.00           H  
HETATM   46  H21 UNL     1      -2.740   0.868   1.680  1.00  0.00           H  
HETATM   47  H22 UNL     1      -0.652  -0.579  -2.101  1.00  0.00           H  
HETATM   48  H23 UNL     1       0.319   0.896  -1.779  1.00  0.00           H  
HETATM   49  H24 UNL     1       1.531  -1.409  -1.438  1.00  0.00           H  
HETATM   50  H25 UNL     1       0.489  -1.636  -0.042  1.00  0.00           H  
HETATM   51  H26 UNL     1       3.182  -0.478  -2.041  1.00  0.00           H  
HETATM   52  H27 UNL     1       5.468   0.098  -2.446  1.00  0.00           H  
CONECT    1    2    2   26
CONECT    2    3    4
CONECT    3   27   28
CONECT    4    5    5   25
CONECT    5    6   29
CONECT    6    7    7   30
CONECT    7    8   24
CONECT    8    9   23
CONECT    9   10   31   32
CONECT   10   11   33   34
CONECT   11   12   22
CONECT   12   13   21   35
CONECT   13   14   36   37
CONECT   14   15   38   39
CONECT   15   16   20
CONECT   16   17   40   41
CONECT   17   18   18   19
CONECT   19   42
CONECT   20   21   43   44
CONECT   21   45   46
CONECT   22   23   47   48
CONECT   23   49   50
CONECT   24   25   25   51
CONECT   25   52
END

HMDB0252929
     RDKit          3D
2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid
 52 54  0  0  0  0  0  0  0  0999 V2000
    7.7436    1.1346   -1.8303 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1237    1.4157   -0.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7852    2.1094    0.3018 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7323    1.0363   -0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0846    1.3584    0.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7584    1.0210    0.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0183    0.3480   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6830    0.0233    0.1678 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8984    0.4871    1.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2921    1.2348    0.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0170    0.4724   -0.2727 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8621   -0.5466    0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5233   -1.2416   -0.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8382   -1.8677   -0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8564   -0.8439   -0.2695 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7269   -1.3911    0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8247   -0.4989    1.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6199   -0.9413    2.0074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0629    0.7560    0.6394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1396    0.3255    0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9816   -0.0216    1.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1592   -0.0067   -1.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9460   -0.8527   -0.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6747    0.0396   -1.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0006    0.3704   -1.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3934    0.6445   -2.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5918    1.7139    0.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4253    3.0559    0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6479    1.8839    1.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3588    1.3099    1.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3825    1.1772    1.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4732   -0.4021    1.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1696    2.1043    0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8733    1.6630    1.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3295   -1.3338    0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6689   -0.5766   -1.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8578   -2.0644   -1.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6446   -2.4984    0.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1446   -2.5364   -1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1105   -1.7328    1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1869   -2.3110    0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0174    1.1124    0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7501    1.0734    0.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6969    0.8152   -0.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3034   -0.8065    1.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7395    0.8678    1.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6524   -0.5793   -2.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3190    0.8960   -1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5307   -1.4089   -1.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4890   -1.6358   -0.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1816   -0.4782   -2.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4681    0.0981   -2.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  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  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 15 20  1  0
 20 21  1  0
 11 22  1  0
 22 23  1  0
  7 24  1  0
 24 25  2  0
 25  4  1  0
 23  8  1  0
 21 12  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  5 29  1  0
  6 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 16 40  1  0
 16 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate	Generator
4-(4-(4-(Aminoiminomethyl)phenyl)-1-piperazinyl)-piperidineacetic acid	MeSH
4-(4-(4-(Aminoiminomethyl)phenyl)-1-piperazinyl)-piperidineacetic acid hydrochloride trihydrate	MeSH

Chemical Formula

C₁₈H₂₇N₅O₂

Average Molecular Weight

345.447

Monoisotopic Molecular Weight

345.216475129

IUPAC Name

2-{4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl}acetic acid

Traditional Name

{4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl}acetic acid

CAS Registry Number

Not Available

SMILES

NC(=N)C1=CC=C(C=C1)N1CCN(CC1)C1CCN(CC(O)=O)CC1

InChI Identifier

InChI=1S/C18H27N5O2/c19-18(20)14-1-3-15(4-2-14)22-9-11-23(12-10-22)16-5-7-21(8-6-16)13-17(24)25/h1-4,16H,5-13H2,(H3,19,20)(H,24,25)

InChI Key

QGEGSJUSWLLZLH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

Phenylpiperazines

Alternative Parents

Substituents

Phenylpiperazine
N-arylpiperazine
Alpha-amino acid
Alpha-amino acid or derivatives
Tertiary aliphatic/aromatic amine
Aniline or substituted anilines
Dialkylarylamine
4-aminopiperidine
N-alkylpiperazine
Monocyclic benzene moiety
Piperidine
Benzenoid
Tertiary aliphatic amine
Tertiary amine
Amino acid
Amino acid or derivatives
Carboximidamide
Amidine
Azacycle
Carboxylic acid amidine
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organonitrogen compound
Carbonyl group
Organic nitrogen compound
Organopnictogen compound
Organooxygen compound
Amine
Hydrocarbon derivative
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	0.26	ALOGPS
logP	-1.3	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	1.89	ChemAxon
pKa (Strongest Basic)	12.5	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.89 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	109.74 m³·mol⁻¹	ChemAxon
Polarizability	38.45 Å³	ChemAxon
Number of Rings	3	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]+	181.464	30932474
DeepCCS	[M-H]-	179.106	30932474
DeepCCS	[M-2H]-	213.164	30932474
DeepCCS	[M+Na]+	188.391	30932474
AllCCS	[M+H]+	181.6	32859911
AllCCS	[M+H-H2O]+	178.9	32859911
AllCCS	[M+NH4]+	184.0	32859911
AllCCS	[M+Na]+	184.7	32859911
AllCCS	[M-H]-	181.8	32859911
AllCCS	[M+Na-2H]-	182.2	32859911
AllCCS	[M+HCOO]-	182.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid	NC(=N)C1=CC=C(C=C1)N1CCN(CC1)C1CCN(CC(O)=O)CC1	3025.5	Standard polar	33892256
2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid	NC(=N)C1=CC=C(C=C1)N1CCN(CC1)C1CCN(CC(O)=O)CC1	2893.6	Standard non polar	33892256
2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid	NC(=N)C1=CC=C(C=C1)N1CCN(CC1)C1CCN(CC(O)=O)CC1	3710.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid,2TMS,isomer #1	C[Si](C)(C)NC(=N)C1=CC=C(N2CCN(C3CCN(CC(=O)O[Si](C)(C)C)CC3)CC2)C=C1	3561.2	Semi standard non polar	33892256
2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid,2TMS,isomer #1	C[Si](C)(C)NC(=N)C1=CC=C(N2CCN(C3CCN(CC(=O)O[Si](C)(C)C)CC3)CC2)C=C1	3263.6	Standard non polar	33892256
2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid,2TMS,isomer #1	C[Si](C)(C)NC(=N)C1=CC=C(N2CCN(C3CCN(CC(=O)O[Si](C)(C)C)CC3)CC2)C=C1	4700.6	Standard polar	33892256
2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid,2TMS,isomer #2	C[Si](C)(C)N=C(N)C1=CC=C(N2CCN(C3CCN(CC(=O)O[Si](C)(C)C)CC3)CC2)C=C1	3497.7	Semi standard non polar	33892256
2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid,2TMS,isomer #2	C[Si](C)(C)N=C(N)C1=CC=C(N2CCN(C3CCN(CC(=O)O[Si](C)(C)C)CC3)CC2)C=C1	3251.9	Standard non polar	33892256
2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid,2TMS,isomer #2	C[Si](C)(C)N=C(N)C1=CC=C(N2CCN(C3CCN(CC(=O)O[Si](C)(C)C)CC3)CC2)C=C1	5065.3	Standard polar	33892256
2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid,2TMS,isomer #3	C[Si](C)(C)N(C(=N)C1=CC=C(N2CCN(C3CCN(CC(=O)O)CC3)CC2)C=C1)[Si](C)(C)C	3658.5	Semi standard non polar	33892256
2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid,2TMS,isomer #3	C[Si](C)(C)N(C(=N)C1=CC=C(N2CCN(C3CCN(CC(=O)O)CC3)CC2)C=C1)[Si](C)(C)C	3413.8	Standard non polar	33892256
2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid,2TMS,isomer #3	C[Si](C)(C)N(C(=N)C1=CC=C(N2CCN(C3CCN(CC(=O)O)CC3)CC2)C=C1)[Si](C)(C)C	4779.3	Standard polar	33892256
2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid,2TMS,isomer #4	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(N2CCN(C3CCN(CC(=O)O)CC3)CC2)C=C1	3537.7	Semi standard non polar	33892256
2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid,2TMS,isomer #4	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(N2CCN(C3CCN(CC(=O)O)CC3)CC2)C=C1	3392.7	Standard non polar	33892256
2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid,2TMS,isomer #4	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(N2CCN(C3CCN(CC(=O)O)CC3)CC2)C=C1	4749.5	Standard polar	33892256
2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CN1CCC(N2CCN(C3=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C3)CC2)CC1	3567.5	Semi standard non polar	33892256
2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CN1CCC(N2CCN(C3=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C3)CC2)CC1	3409.0	Standard non polar	33892256
2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CN1CCC(N2CCN(C3=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C3)CC2)CC1	4543.8	Standard polar	33892256
2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid,3TMS,isomer #2	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(N2CCN(C3CCN(CC(=O)O[Si](C)(C)C)CC3)CC2)C=C1	3501.0	Semi standard non polar	33892256
2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid,3TMS,isomer #2	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(N2CCN(C3CCN(CC(=O)O[Si](C)(C)C)CC3)CC2)C=C1	3373.3	Standard non polar	33892256
2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid,3TMS,isomer #2	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(N2CCN(C3CCN(CC(=O)O[Si](C)(C)C)CC3)CC2)C=C1	4487.3	Standard polar	33892256
2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid,3TMS,isomer #3	C[Si](C)(C)N=C(C1=CC=C(N2CCN(C3CCN(CC(=O)O)CC3)CC2)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3579.3	Semi standard non polar	33892256
2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid,3TMS,isomer #3	C[Si](C)(C)N=C(C1=CC=C(N2CCN(C3CCN(CC(=O)O)CC3)CC2)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3524.6	Standard non polar	33892256
2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid,3TMS,isomer #3	C[Si](C)(C)N=C(C1=CC=C(N2CCN(C3CCN(CC(=O)O)CC3)CC2)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4445.7	Standard polar	33892256
2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid,4TMS,isomer #1	C[Si](C)(C)N=C(C1=CC=C(N2CCN(C3CCN(CC(=O)O[Si](C)(C)C)CC3)CC2)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3517.9	Semi standard non polar	33892256
2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid,4TMS,isomer #1	C[Si](C)(C)N=C(C1=CC=C(N2CCN(C3CCN(CC(=O)O[Si](C)(C)C)CC3)CC2)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3493.7	Standard non polar	33892256
2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid,4TMS,isomer #1	C[Si](C)(C)N=C(C1=CC=C(N2CCN(C3CCN(CC(=O)O[Si](C)(C)C)CC3)CC2)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4137.0	Standard polar	33892256
2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C(N2CCN(C3CCN(CC(=O)O[Si](C)(C)C(C)(C)C)CC3)CC2)C=C1	4056.6	Semi standard non polar	33892256
2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C(N2CCN(C3CCN(CC(=O)O[Si](C)(C)C(C)(C)C)CC3)CC2)C=C1	3754.5	Standard non polar	33892256
2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C(N2CCN(C3CCN(CC(=O)O[Si](C)(C)C(C)(C)C)CC3)CC2)C=C1	4657.5	Standard polar	33892256
2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(N2CCN(C3CCN(CC(=O)O[Si](C)(C)C(C)(C)C)CC3)CC2)C=C1	3949.4	Semi standard non polar	33892256
2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(N2CCN(C3CCN(CC(=O)O[Si](C)(C)C(C)(C)C)CC3)CC2)C=C1	3729.2	Standard non polar	33892256
2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(N2CCN(C3CCN(CC(=O)O[Si](C)(C)C(C)(C)C)CC3)CC2)C=C1	5044.5	Standard polar	33892256
2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=N)C1=CC=C(N2CCN(C3CCN(CC(=O)O)CC3)CC2)C=C1)[Si](C)(C)C(C)(C)C	4090.4	Semi standard non polar	33892256
2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=N)C1=CC=C(N2CCN(C3CCN(CC(=O)O)CC3)CC2)C=C1)[Si](C)(C)C(C)(C)C	3853.9	Standard non polar	33892256
2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=N)C1=CC=C(N2CCN(C3CCN(CC(=O)O)CC3)CC2)C=C1)[Si](C)(C)C(C)(C)C	4754.8	Standard polar	33892256
2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(N2CCN(C3CCN(CC(=O)O)CC3)CC2)C=C1	4007.5	Semi standard non polar	33892256
2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(N2CCN(C3CCN(CC(=O)O)CC3)CC2)C=C1	3880.9	Standard non polar	33892256
2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(N2CCN(C3CCN(CC(=O)O)CC3)CC2)C=C1	4696.8	Standard polar	33892256
2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN1CCC(N2CCN(C3=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)CC2)CC1	4190.8	Semi standard non polar	33892256
2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN1CCC(N2CCN(C3=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)CC2)CC1	4072.6	Standard non polar	33892256
2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN1CCC(N2CCN(C3=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)CC2)CC1	4498.2	Standard polar	33892256
2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(N2CCN(C3CCN(CC(=O)O[Si](C)(C)C(C)(C)C)CC3)CC2)C=C1	4123.6	Semi standard non polar	33892256
2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(N2CCN(C3CCN(CC(=O)O[Si](C)(C)C(C)(C)C)CC3)CC2)C=C1	4068.4	Standard non polar	33892256
2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(N2CCN(C3CCN(CC(=O)O[Si](C)(C)C(C)(C)C)CC3)CC2)C=C1	4477.8	Standard polar	33892256
2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(C1=CC=C(N2CCN(C3CCN(CC(=O)O)CC3)CC2)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4229.7	Semi standard non polar	33892256
2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(C1=CC=C(N2CCN(C3CCN(CC(=O)O)CC3)CC2)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4167.7	Standard non polar	33892256
2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(C1=CC=C(N2CCN(C3CCN(CC(=O)O)CC3)CC2)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4447.7	Standard polar	33892256
2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(C1=CC=C(N2CCN(C3CCN(CC(=O)O[Si](C)(C)C(C)(C)C)CC3)CC2)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4347.3	Semi standard non polar	33892256
2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(C1=CC=C(N2CCN(C3CCN(CC(=O)O[Si](C)(C)C(C)(C)C)CC3)CC2)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4312.2	Standard non polar	33892256
2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(C1=CC=C(N2CCN(C3CCN(CC(=O)O[Si](C)(C)C(C)(C)C)CC3)CC2)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4216.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udl-2898000000-5af1e2bdba6f0ad6c085	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	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 - 2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid 10V, Positive-QTOF	splash10-0002-0009000000-9d092ea04717965c74d7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid 20V, Positive-QTOF	splash10-0002-0009000000-fee1eb89f7e29477997b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid 40V, Positive-QTOF	splash10-00ll-5922000000-d06182eba588f2b22737	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid 10V, Negative-QTOF	splash10-0006-0009000000-49b0910a610f2aff9337	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid 20V, Negative-QTOF	splash10-0k96-0029000000-a1d15010fdd9c2a9008d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid 40V, Negative-QTOF	splash10-06r6-6952000000-3a457f81480ce89b5100	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

151526

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

173614

PDB ID

Not Available

ChEBI ID

92207

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 2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid (HMDB0252929)

MOL for HMDB0252929 (2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid)

3D MOL for HMDB0252929 (2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid)

3D SDF for HMDB0252929 (2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid)

3D-SDF for HMDB0252929 (2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid)

PDB for HMDB0252929 (2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid)

3D PDB for HMDB0252929 (2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid)

SMILES for HMDB0252929 (2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid)

INCHI for HMDB0252929 (2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid)

Structure for HMDB0252929 (2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid)

3D Structure for HMDB0252929 (2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra