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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:37:22 UTC

Update Date

2021-09-26 22:58:34 UTC

HMDB ID

HMDB0248345

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Amocarzine

Description

Amocarzine, also known as phenthiourezine, belongs to the class of organic compounds known as n-phenylthioureas. N-phenylthioureas are compounds containing a N-phenylthiourea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a thiourea group. Based on a literature review a significant number of articles have been published on Amocarzine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Amocarzine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Amocarzine 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

  Mrv1652309112103372D          

 26 28  0  0  0  0            999 V2000
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 O   0  5  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
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 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
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  CHG  2  24   1  26  -1
M  END

HMDB0248345
     RDKit          3D
Amocarzine
 47 49  0  0  0  0  0  0  0  0999 V2000
   -7.6078    0.1628    1.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1799    0.2425    1.5430 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5534    1.3170    0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0680    1.1364    0.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7831   -0.1756    0.1472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4760   -0.5179   -0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1133   -2.0156   -0.8103 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4685    0.4624   -0.2210 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1432    0.2219   -0.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2272   -0.5934   -1.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5545   -0.7852   -2.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5558   -0.1541   -1.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8857   -0.3656   -1.6558 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0318   -0.2652   -0.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0275   -0.4142    0.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860   -0.2772    1.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3902    0.0116    0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5860    0.1533    1.4294 N   0  0  0  0  0  4  0  0  0  0  0  0
    8.5792    0.0195    2.6660 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7657    0.4395    0.8144 O   0  0  0  0  0  1  0  0  0  0  0  0
    7.4299    0.1656   -0.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2802    0.0281   -1.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1867    0.6731   -0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679    0.8609    0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8350   -1.1518    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5518   -1.0346    1.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1686    0.4958    2.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8663    0.8488    0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9349   -0.8433    1.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0096    1.3988   -0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7230    2.2976    1.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5843    1.2954    1.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6633    1.9439   -0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7060    1.4409    0.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5326   -1.0917   -2.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8205   -1.4452   -2.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0725   -0.6329   -2.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1084   -0.6619    1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1733   -0.3965    2.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3789    0.3973   -1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2936    0.1469   -2.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9659    1.1919    0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6057    1.5112    0.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3950   -2.1624   -0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5042   -0.9128   -0.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7812   -1.1439    2.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3246   -1.8218    1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 17 21  1  0
 21 22  2  0
 12 23  1  0
 23 24  2  0
  5 25  1  0
 25 26  1  0
 26  2  1  0
 24  9  1  0
 22 14  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  8 34  1  0
 10 35  1  0
 11 36  1  0
 13 37  1  0
 15 38  1  0
 16 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
 25 45  1  0
 26 46  1  0
 26 47  1  0
M  CHG  2  18   1  20  -1
M  END

  Mrv1652309112103372D          

 26 28  0  0  0  0            999 V2000
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 O   0  5  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
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 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
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  CHG  2  24   1  26  -1
M  END
> <DATABASE_ID>
HMDB0248345

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1CCN(CC1)C(=S)NC1=CC=C(NC2=CC=C(C=C2)[N+]([O-])=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H21N5O2S/c1-21-10-12-22(13-11-21)18(26)20-16-4-2-14(3-5-16)19-15-6-8-17(9-7-15)23(24)25/h2-9,19H,10-13H2,1H3,(H,20,26)

> <INCHI_KEY>
UFLRJROFPAGRPN-UHFFFAOYSA-N

> <FORMULA>
C18H21N5O2S

> <MOLECULAR_WEIGHT>
371.46

> <EXACT_MASS>
371.14159611

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
39.96233646267609

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methyl-N-{4-[(4-nitrophenyl)amino]phenyl}piperazine-1-carbothioamide

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
3.441661909

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.47467680346971

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.004982036738795

> <JCHEM_PKA_STRONGEST_BASIC>
7.045278312772033

> <JCHEM_POLAR_SURFACE_AREA>
73.67999999999999

> <JCHEM_REFRACTIVITY>
108.2388

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amocarzine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248345
     RDKit          3D
Amocarzine
 47 49  0  0  0  0  0  0  0  0999 V2000
   -7.6078    0.1628    1.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1799    0.2425    1.5430 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5534    1.3170    0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0680    1.1364    0.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7831   -0.1756    0.1472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4760   -0.5179   -0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1133   -2.0156   -0.8103 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4685    0.4624   -0.2210 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1432    0.2219   -0.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2272   -0.5934   -1.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5545   -0.7852   -2.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5558   -0.1541   -1.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8857   -0.3656   -1.6558 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0318   -0.2652   -0.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0275   -0.4142    0.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860   -0.2772    1.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3902    0.0116    0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5860    0.1533    1.4294 N   0  0  0  0  0  4  0  0  0  0  0  0
    8.5792    0.0195    2.6660 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7657    0.4395    0.8144 O   0  0  0  0  0  1  0  0  0  0  0  0
    7.4299    0.1656   -0.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2802    0.0281   -1.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1867    0.6731   -0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679    0.8609    0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8350   -1.1518    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5518   -1.0346    1.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1686    0.4958    2.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8663    0.8488    0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9349   -0.8433    1.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0096    1.3988   -0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7230    2.2976    1.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5843    1.2954    1.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6633    1.9439   -0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7060    1.4409    0.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5326   -1.0917   -2.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8205   -1.4452   -2.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0725   -0.6329   -2.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1084   -0.6619    1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1733   -0.3965    2.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3789    0.3973   -1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2936    0.1469   -2.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9659    1.1919    0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6057    1.5112    0.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3950   -2.1624   -0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5042   -0.9128   -0.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7812   -1.1439    2.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3246   -1.8218    1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 17 21  1  0
 21 22  2  0
 12 23  1  0
 23 24  2  0
  5 25  1  0
 25 26  1  0
 26  2  1  0
 24  9  1  0
 22 14  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  8 34  1  0
 10 35  1  0
 11 36  1  0
 13 37  1  0
 15 38  1  0
 16 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
 25 45  1  0
 26 46  1  0
 26 47  1  0
M  CHG  2  18   1  20  -1
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      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      10.669  -4.620   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      10.669  -7.700   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0       9.336 -10.010   0.000  0.00  0.00           S+0
HETATM   10  N   UNK     0      12.003 -10.010   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      12.003 -16.170   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669 -18.480   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336 -19.250   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       6.668 -19.250   0.000  0.00  0.00           N+1
HETATM   25  O   UNK     0       6.668 -20.790   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.335 -18.480   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17   14   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0248345
HETATM    1  C1  UNL     1      -7.608   0.163   1.307  1.00  0.00           C  
HETATM    2  N1  UNL     1      -6.180   0.242   1.543  1.00  0.00           N  
HETATM    3  C2  UNL     1      -5.553   1.317   0.856  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.068   1.136   0.638  1.00  0.00           C  
HETATM    5  N2  UNL     1      -3.783  -0.176   0.147  1.00  0.00           N  
HETATM    6  C4  UNL     1      -2.476  -0.518  -0.286  1.00  0.00           C  
HETATM    7  S1  UNL     1      -2.113  -2.016  -0.810  1.00  0.00           S  
HETATM    8  N3  UNL     1      -1.469   0.462  -0.221  1.00  0.00           N  
HETATM    9  C5  UNL     1      -0.143   0.222  -0.650  1.00  0.00           C  
HETATM   10  C6  UNL     1       0.227  -0.593  -1.691  1.00  0.00           C  
HETATM   11  C7  UNL     1       1.555  -0.785  -2.004  1.00  0.00           C  
HETATM   12  C8  UNL     1       2.556  -0.154  -1.271  1.00  0.00           C  
HETATM   13  N4  UNL     1       3.886  -0.366  -1.656  1.00  0.00           N  
HETATM   14  C9  UNL     1       5.032  -0.265  -0.847  1.00  0.00           C  
HETATM   15  C10 UNL     1       5.027  -0.414   0.527  1.00  0.00           C  
HETATM   16  C11 UNL     1       6.186  -0.277   1.267  1.00  0.00           C  
HETATM   17  C12 UNL     1       7.390   0.012   0.668  1.00  0.00           C  
HETATM   18  N5  UNL     1       8.586   0.153   1.429  1.00  0.00           N1+
HETATM   19  O1  UNL     1       8.579   0.019   2.666  1.00  0.00           O  
HETATM   20  O2  UNL     1       9.766   0.439   0.814  1.00  0.00           O1-
HETATM   21  C13 UNL     1       7.430   0.166  -0.701  1.00  0.00           C  
HETATM   22  C14 UNL     1       6.280   0.028  -1.416  1.00  0.00           C  
HETATM   23  C15 UNL     1       2.187   0.673  -0.220  1.00  0.00           C  
HETATM   24  C16 UNL     1       0.868   0.861   0.089  1.00  0.00           C  
HETATM   25  C17 UNL     1      -4.835  -1.152   0.098  1.00  0.00           C  
HETATM   26  C18 UNL     1      -5.552  -1.035   1.451  1.00  0.00           C  
HETATM   27  H1  UNL     1      -8.169   0.496   2.209  1.00  0.00           H  
HETATM   28  H2  UNL     1      -7.866   0.849   0.492  1.00  0.00           H  
HETATM   29  H3  UNL     1      -7.935  -0.843   1.020  1.00  0.00           H  
HETATM   30  H4  UNL     1      -6.010   1.399  -0.166  1.00  0.00           H  
HETATM   31  H5  UNL     1      -5.723   2.298   1.343  1.00  0.00           H  
HETATM   32  H6  UNL     1      -3.584   1.295   1.633  1.00  0.00           H  
HETATM   33  H7  UNL     1      -3.663   1.944  -0.024  1.00  0.00           H  
HETATM   34  H8  UNL     1      -1.706   1.441   0.171  1.00  0.00           H  
HETATM   35  H9  UNL     1      -0.533  -1.092  -2.313  1.00  0.00           H  
HETATM   36  H10 UNL     1       1.821  -1.445  -2.842  1.00  0.00           H  
HETATM   37  H11 UNL     1       4.073  -0.633  -2.671  1.00  0.00           H  
HETATM   38  H12 UNL     1       4.108  -0.662   1.047  1.00  0.00           H  
HETATM   39  H13 UNL     1       6.173  -0.397   2.359  1.00  0.00           H  
HETATM   40  H14 UNL     1       8.379   0.397  -1.216  1.00  0.00           H  
HETATM   41  H15 UNL     1       6.294   0.147  -2.502  1.00  0.00           H  
HETATM   42  H16 UNL     1       2.966   1.192   0.351  1.00  0.00           H  
HETATM   43  H17 UNL     1       0.606   1.511   0.916  1.00  0.00           H  
HETATM   44  H18 UNL     1      -4.395  -2.162  -0.020  1.00  0.00           H  
HETATM   45  H19 UNL     1      -5.504  -0.913  -0.731  1.00  0.00           H  
HETATM   46  H20 UNL     1      -4.781  -1.144   2.244  1.00  0.00           H  
HETATM   47  H21 UNL     1      -6.325  -1.822   1.551  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   26
CONECT    3    4   30   31
CONECT    4    5   32   33
CONECT    5    6   25
CONECT    6    7    7    8
CONECT    8    9   34
CONECT    9   10   10   24
CONECT   10   11   35
CONECT   11   12   12   36
CONECT   12   13   23
CONECT   13   14   37
CONECT   14   15   15   22
CONECT   15   16   38
CONECT   16   17   17   39
CONECT   17   18   21
CONECT   18   19   19   20
CONECT   21   22   22   40
CONECT   22   41
CONECT   23   24   24   42
CONECT   24   43
CONECT   25   26   44   45
CONECT   26   46   47
END

HMDB0248345
     RDKit          3D
Amocarzine
 47 49  0  0  0  0  0  0  0  0999 V2000
   -7.6078    0.1628    1.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1799    0.2425    1.5430 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5534    1.3170    0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0680    1.1364    0.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7831   -0.1756    0.1472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4760   -0.5179   -0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1133   -2.0156   -0.8103 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4685    0.4624   -0.2210 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1432    0.2219   -0.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2272   -0.5934   -1.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5545   -0.7852   -2.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5558   -0.1541   -1.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8857   -0.3656   -1.6558 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0318   -0.2652   -0.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0275   -0.4142    0.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860   -0.2772    1.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3902    0.0116    0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5860    0.1533    1.4294 N   0  0  0  0  0  4  0  0  0  0  0  0
    8.5792    0.0195    2.6660 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7657    0.4395    0.8144 O   0  0  0  0  0  1  0  0  0  0  0  0
    7.4299    0.1656   -0.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2802    0.0281   -1.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1867    0.6731   -0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679    0.8609    0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8350   -1.1518    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5518   -1.0346    1.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1686    0.4958    2.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8663    0.8488    0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9349   -0.8433    1.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0096    1.3988   -0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7230    2.2976    1.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5843    1.2954    1.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6633    1.9439   -0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7060    1.4409    0.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5326   -1.0917   -2.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8205   -1.4452   -2.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0725   -0.6329   -2.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1084   -0.6619    1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1733   -0.3965    2.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3789    0.3973   -1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2936    0.1469   -2.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9659    1.1919    0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6057    1.5112    0.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3950   -2.1624   -0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5042   -0.9128   -0.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7812   -1.1439    2.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3246   -1.8218    1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 17 21  1  0
 21 22  2  0
 12 23  1  0
 23 24  2  0
  5 25  1  0
 25 26  1  0
 26  2  1  0
 24  9  1  0
 22 14  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  8 34  1  0
 10 35  1  0
 11 36  1  0
 13 37  1  0
 15 38  1  0
 16 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
 25 45  1  0
 26 46  1  0
 26 47  1  0
M  CHG  2  18   1  20  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-Methyl-N-(4-((4-nitrophenyl)amino)phenyl)-1-piperazinecarbothioamide	ChEBI
Amocarzina	ChEBI
Amocarzinum	ChEBI
Phenthiourezine	ChEBI
Phenithiourezine	HMDB
4-Nitro-4'-(N-methyl)piperazinyl thiocarbonylidodiphenylamine	HMDB

Chemical Formula

C₁₈H₂₁N₅O₂S

Average Molecular Weight

371.46

Monoisotopic Molecular Weight

371.14159611

IUPAC Name

4-methyl-N-{4-[(4-nitrophenyl)amino]phenyl}piperazine-1-carbothioamide

Traditional Name

amocarzine

CAS Registry Number

Not Available

SMILES

CN1CCN(CC1)C(=S)NC1=CC=C(NC2=CC=C(C=C2)[N+]([O-])=O)C=C1

InChI Identifier

InChI=1S/C18H21N5O2S/c1-21-10-12-22(13-11-21)18(26)20-16-4-2-14(3-5-16)19-15-6-8-17(9-7-15)23(24)25/h2-9,19H,10-13H2,1H3,(H,20,26)

InChI Key

UFLRJROFPAGRPN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-phenylthioureas. N-phenylthioureas are compounds containing a N-phenylthiourea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a thiourea group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

N-phenylthioureas

Direct Parent

N-phenylthioureas

Alternative Parents

Substituents

N-phenylthiourea
Nitrobenzene
Nitroaromatic compound
Aniline or substituted anilines
N-methylpiperazine
N-alkylpiperazine
1,4-diazinane
Piperazine
C-nitro compound
Tertiary amine
Thiourea
Tertiary aliphatic amine
Organic nitro compound
Organoheterocyclic compound
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organic oxoazanium
Secondary amine
Amine
Organic oxide
Organosulfur compound
Organonitrogen compound
Organopnictogen compound
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic zwitterion
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

C-nitro compound (CHEBI:38946 )
N-methylpiperazine (CHEBI:38946 )

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	3.44	ALOGPS
logP	3.44	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	14	ChemAxon
pKa (Strongest Basic)	7.05	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	73.68 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	108.24 m³·mol⁻¹	ChemAxon
Polarizability	39.96 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	185.621	30932474
DeepCCS	[M-H]-	181.812	30932474
DeepCCS	[M-2H]-	218.11	30932474
DeepCCS	[M+Na]+	194.186	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Amocarzine	CN1CCN(CC1)C(=S)NC1=CC=C(NC2=CC=C(C=C2)[N+]([O-])=O)C=C1	5244.7	Standard polar	33892256
Amocarzine	CN1CCN(CC1)C(=S)NC1=CC=C(NC2=CC=C(C=C2)[N+]([O-])=O)C=C1	3310.4	Standard non polar	33892256
Amocarzine	CN1CCN(CC1)C(=S)NC1=CC=C(NC2=CC=C(C=C2)[N+]([O-])=O)C=C1	3941.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Amocarzine,1TMS,isomer #1	CN1CCN(C(=S)N(C2=CC=C(NC3=CC=C([N+](=O)[O-])C=C3)C=C2)[Si](C)(C)C)CC1	3653.6	Semi standard non polar	33892256
Amocarzine,1TMS,isomer #1	CN1CCN(C(=S)N(C2=CC=C(NC3=CC=C([N+](=O)[O-])C=C3)C=C2)[Si](C)(C)C)CC1	3164.6	Standard non polar	33892256
Amocarzine,1TMS,isomer #1	CN1CCN(C(=S)N(C2=CC=C(NC3=CC=C([N+](=O)[O-])C=C3)C=C2)[Si](C)(C)C)CC1	4631.6	Standard polar	33892256
Amocarzine,1TMS,isomer #2	CN1CCN(C(=S)NC2=CC=C(N(C3=CC=C([N+](=O)[O-])C=C3)[Si](C)(C)C)C=C2)CC1	3686.1	Semi standard non polar	33892256
Amocarzine,1TMS,isomer #2	CN1CCN(C(=S)NC2=CC=C(N(C3=CC=C([N+](=O)[O-])C=C3)[Si](C)(C)C)C=C2)CC1	3210.7	Standard non polar	33892256
Amocarzine,1TMS,isomer #2	CN1CCN(C(=S)NC2=CC=C(N(C3=CC=C([N+](=O)[O-])C=C3)[Si](C)(C)C)C=C2)CC1	4811.4	Standard polar	33892256
Amocarzine,2TMS,isomer #1	CN1CCN(C(=S)N(C2=CC=C(N(C3=CC=C([N+](=O)[O-])C=C3)[Si](C)(C)C)C=C2)[Si](C)(C)C)CC1	3487.5	Semi standard non polar	33892256
Amocarzine,2TMS,isomer #1	CN1CCN(C(=S)N(C2=CC=C(N(C3=CC=C([N+](=O)[O-])C=C3)[Si](C)(C)C)C=C2)[Si](C)(C)C)CC1	3083.2	Standard non polar	33892256
Amocarzine,2TMS,isomer #1	CN1CCN(C(=S)N(C2=CC=C(N(C3=CC=C([N+](=O)[O-])C=C3)[Si](C)(C)C)C=C2)[Si](C)(C)C)CC1	4288.2	Standard polar	33892256
Amocarzine,1TBDMS,isomer #1	CN1CCN(C(=S)N(C2=CC=C(NC3=CC=C([N+](=O)[O-])C=C3)C=C2)[Si](C)(C)C(C)(C)C)CC1	3864.4	Semi standard non polar	33892256
Amocarzine,1TBDMS,isomer #1	CN1CCN(C(=S)N(C2=CC=C(NC3=CC=C([N+](=O)[O-])C=C3)C=C2)[Si](C)(C)C(C)(C)C)CC1	3367.1	Standard non polar	33892256
Amocarzine,1TBDMS,isomer #1	CN1CCN(C(=S)N(C2=CC=C(NC3=CC=C([N+](=O)[O-])C=C3)C=C2)[Si](C)(C)C(C)(C)C)CC1	4638.4	Standard polar	33892256
Amocarzine,1TBDMS,isomer #2	CN1CCN(C(=S)NC2=CC=C(N(C3=CC=C([N+](=O)[O-])C=C3)[Si](C)(C)C(C)(C)C)C=C2)CC1	3893.5	Semi standard non polar	33892256
Amocarzine,1TBDMS,isomer #2	CN1CCN(C(=S)NC2=CC=C(N(C3=CC=C([N+](=O)[O-])C=C3)[Si](C)(C)C(C)(C)C)C=C2)CC1	3401.6	Standard non polar	33892256
Amocarzine,1TBDMS,isomer #2	CN1CCN(C(=S)NC2=CC=C(N(C3=CC=C([N+](=O)[O-])C=C3)[Si](C)(C)C(C)(C)C)C=C2)CC1	4822.6	Standard polar	33892256
Amocarzine,2TBDMS,isomer #1	CN1CCN(C(=S)N(C2=CC=C(N(C3=CC=C([N+](=O)[O-])C=C3)[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)CC1	3891.3	Semi standard non polar	33892256
Amocarzine,2TBDMS,isomer #1	CN1CCN(C(=S)N(C2=CC=C(N(C3=CC=C([N+](=O)[O-])C=C3)[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)CC1	3421.4	Standard non polar	33892256
Amocarzine,2TBDMS,isomer #1	CN1CCN(C(=S)N(C2=CC=C(N(C3=CC=C([N+](=O)[O-])C=C3)[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)CC1	4273.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Amocarzine GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fr-9265000000-bdfa093e3453e57665e9	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amocarzine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

4576536

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5464102

PDB ID

Not Available

ChEBI ID

38946

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 Amocarzine (HMDB0248345)

MOL for HMDB0248345 (Amocarzine)

3D MOL for HMDB0248345 (Amocarzine)

3D SDF for HMDB0248345 (Amocarzine)

3D-SDF for HMDB0248345 (Amocarzine)

PDB for HMDB0248345 (Amocarzine)

3D PDB for HMDB0248345 (Amocarzine)

SMILES for HMDB0248345 (Amocarzine)

INCHI for HMDB0248345 (Amocarzine)

Structure for HMDB0248345 (Amocarzine)

3D Structure for HMDB0248345 (Amocarzine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra