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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:47:02 UTC

Update Date

2021-09-26 22:58:45 UTC

HMDB ID

HMDB0248455

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Antalarmin

Description

Antalarmin belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond. Based on a literature review a significant number of articles have been published on Antalarmin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Antalarmin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Antalarmin 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


  Mrv1533004241520022D          

 28 30  0  0  0  0            999 V2000
   -1.1270   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -2.1730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -0.7441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -0.0296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1376   -2.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8912   -1.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8050   -0.9156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4181   -0.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2466    0.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597    0.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6443    0.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8158   -0.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2027   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3742   -1.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2574    1.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4619    0.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6057   -2.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9660   -2.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    0.6849    0.0000 C   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
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
 18 25  1  0  0  0  0
 15 26  1  0  0  0  0
 14 27  1  0  0  0  0
 10 28  1  0  0  0  0
M  END

HMDB0248455
     RDKit          3D
Antalarmin
 62 64  0  0  0  0  0  0  0  0999 V2000
    6.4381   -1.0546    0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2256   -1.1889    1.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694   -0.1254    1.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7785   -0.3333   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8118    0.5636   -0.6361 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1167    1.9435   -0.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1346    2.0029   -2.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5463    0.0140   -0.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4374   -0.9093   -1.9662 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2720   -1.4889   -2.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1997   -2.4888   -3.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8005   -1.1343   -1.5680 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7507   -0.2337   -0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4384    0.3698   -0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1712    1.2295    0.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0905    2.1246    1.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1978    1.1210    1.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8997    1.8834    2.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7584    0.2264    0.2324 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1153   -0.1663    0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8799    0.0771   -0.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3177    0.7505   -2.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2270   -0.2987   -0.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7888   -0.9339    0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2253   -1.3531    0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0250   -1.1790    1.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6991   -0.8048    1.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9102   -1.0943    2.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6201    0.0300    0.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1729   -1.5061   -0.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3009   -1.5724    1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4735   -1.0254    2.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7702   -2.2022    1.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6046    0.8787    1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3242   -0.2337    2.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7192   -0.1760   -0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4809   -1.4080   -0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1895    2.4639   -1.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5508    2.4549    0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1421    2.2804   -1.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8127    2.7934   -2.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1358    1.0569   -2.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7547   -3.0214   -3.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0629   -3.1544   -3.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2036   -1.8907   -4.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6666    2.4329    2.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.7126    1.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2487    3.0977    0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0033    1.7925    1.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5841    1.5500    3.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6828    2.9762    2.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2276    0.0104   -2.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3630    1.2728   -1.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0342    1.5285   -2.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8466   -0.1133   -1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7593   -0.5931   -0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6196   -1.2585    1.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3338   -2.3828   -0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4536   -1.6698    2.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1365   -2.1302    2.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8255   -1.0931    2.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1596   -0.4200    3.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 14  8  1  0
 27 20  1  0
 19 13  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  7 42  1  0
 11 43  1  0
 11 44  1  0
 11 45  1  0
 16 46  1  0
 16 47  1  0
 16 48  1  0
 18 49  1  0
 18 50  1  0
 18 51  1  0
 22 52  1  0
 22 53  1  0
 22 54  1  0
 23 55  1  0
 25 56  1  0
 25 57  1  0
 25 58  1  0
 26 59  1  0
 28 60  1  0
 28 61  1  0
 28 62  1  0
M  END


  Mrv1533004241520022D          

 28 30  0  0  0  0            999 V2000
   -1.1270   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -2.1730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -0.7441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -0.0296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1376   -2.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8912   -1.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8050   -0.9156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4181   -0.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2466    0.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597    0.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6443    0.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8158   -0.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2027   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3742   -1.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2574    1.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4619    0.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6057   -2.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9660   -2.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    0.6849    0.0000 C   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
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
 18 25  1  0  0  0  0
 15 26  1  0  0  0  0
 14 27  1  0  0  0  0
 10 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248455

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCN(CC)C1=NC(C)=NC2=C1C(C)=C(C)N2C1=C(C)C=C(C)C=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C24H34N4/c1-9-11-12-27(10-2)23-21-18(6)19(7)28(24(21)26-20(8)25-23)22-16(4)13-15(3)14-17(22)5/h13-14H,9-12H2,1-8H3

> <INCHI_KEY>
IXPROWGEHNVJOY-UHFFFAOYSA-N

> <FORMULA>
C24H34N4

> <MOLECULAR_WEIGHT>
378.564

> <EXACT_MASS>
378.278347111

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
46.880306974508166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-butyl-N-ethyl-2,5,6-trimethyl-7-(2,4,6-trimethylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

> <ALOGPS_LOGP>
6.17

> <JCHEM_LOGP>
7.512532941000002

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
5.601274561866912

> <JCHEM_POLAR_SURFACE_AREA>
33.95

> <JCHEM_REFRACTIVITY>
132.0582

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
antalarmin

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0248455
     RDKit          3D
Antalarmin
 62 64  0  0  0  0  0  0  0  0999 V2000
    6.4381   -1.0546    0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2256   -1.1889    1.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694   -0.1254    1.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7785   -0.3333   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8118    0.5636   -0.6361 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1167    1.9435   -0.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1346    2.0029   -2.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5463    0.0140   -0.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4374   -0.9093   -1.9662 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2720   -1.4889   -2.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1997   -2.4888   -3.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8005   -1.1343   -1.5680 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7507   -0.2337   -0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4384    0.3698   -0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1712    1.2295    0.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0905    2.1246    1.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1978    1.1210    1.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8997    1.8834    2.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7584    0.2264    0.2324 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1153   -0.1663    0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8799    0.0771   -0.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3177    0.7505   -2.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2270   -0.2987   -0.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7888   -0.9339    0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2253   -1.3531    0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0250   -1.1790    1.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6991   -0.8048    1.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9102   -1.0943    2.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6201    0.0300    0.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1729   -1.5061   -0.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3009   -1.5724    1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4735   -1.0254    2.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7702   -2.2022    1.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6046    0.8787    1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3242   -0.2337    2.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7192   -0.1760   -0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4809   -1.4080   -0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1895    2.4639   -1.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5508    2.4549    0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1421    2.2804   -1.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8127    2.7934   -2.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1358    1.0569   -2.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7547   -3.0214   -3.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0629   -3.1544   -3.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2036   -1.8907   -4.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6666    2.4329    2.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.7126    1.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2487    3.0977    0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0033    1.7925    1.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5841    1.5500    3.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6828    2.9762    2.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2276    0.0104   -2.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3630    1.2728   -1.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0342    1.5285   -2.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8466   -0.1133   -1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7593   -0.5931   -0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6196   -1.2585    1.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3338   -2.3828   -0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4536   -1.6698    2.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1365   -2.1302    2.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8255   -1.0931    2.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1596   -0.4200    3.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 14  8  1  0
 27 20  1  0
 19 13  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  7 42  1  0
 11 43  1  0
 11 44  1  0
 11 45  1  0
 16 46  1  0
 16 47  1  0
 16 48  1  0
 18 49  1  0
 18 50  1  0
 18 51  1  0
 22 52  1  0
 22 53  1  0
 22 54  1  0
 23 55  1  0
 25 56  1  0
 25 57  1  0
 25 58  1  0
 26 59  1  0
 28 60  1  0
 28 61  1  0
 28 62  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -2.104  -6.724   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.206  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.976  -4.056   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       2.516  -4.056   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       3.286  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.516  -6.724   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.286  -2.723   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.516  -1.389   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       3.286  -0.055   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       4.826  -0.055   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       5.596  -1.389   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.826  -2.723   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.857  -3.867   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.264  -3.241   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       7.103  -1.709   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       8.247  -0.679   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.927   0.828   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.071   1.858   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.536   1.382   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.856  -0.124   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.712  -1.155   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.032  -2.661   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.680   2.413   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.462   1.304   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.597  -4.011   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.537  -5.373   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.516   1.278   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   28                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12    8   14                                                  
CONECT   14   13   15   27                                                  
CONECT   15   14   16   26                                                  
CONECT   16   15   12   17                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19   25                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17   23                                                  
CONECT   23   22                                                            
CONECT   24   20                                                            
CONECT   25   18                                                            
CONECT   26   15                                                            
CONECT   27   14                                                            
CONECT   28   10                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0248455
HETATM    1  C1  UNL     1       6.438  -1.055   0.799  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.226  -1.189   1.683  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.169  -0.125   1.339  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.778  -0.333  -0.072  1.00  0.00           C  
HETATM    5  N1  UNL     1       2.812   0.564  -0.636  1.00  0.00           N  
HETATM    6  C5  UNL     1       3.117   1.944  -0.888  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.135   2.003  -2.023  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.546   0.014  -0.957  1.00  0.00           C  
HETATM    9  N2  UNL     1       1.437  -0.909  -1.966  1.00  0.00           N  
HETATM   10  C8  UNL     1       0.272  -1.489  -2.281  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.200  -2.489  -3.400  1.00  0.00           C  
HETATM   12  N3  UNL     1      -0.801  -1.134  -1.568  1.00  0.00           N  
HETATM   13  C10 UNL     1      -0.751  -0.234  -0.568  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.438   0.370  -0.235  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.171   1.229   0.792  1.00  0.00           C  
HETATM   16  C13 UNL     1       1.091   2.125   1.486  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.198   1.121   1.063  1.00  0.00           C  
HETATM   18  C15 UNL     1      -1.900   1.883   2.114  1.00  0.00           C  
HETATM   19  N4  UNL     1      -1.758   0.226   0.232  1.00  0.00           N  
HETATM   20  C16 UNL     1      -3.115  -0.166   0.202  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.880   0.077  -0.903  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.318   0.751  -2.090  1.00  0.00           C  
HETATM   23  C19 UNL     1      -5.227  -0.299  -0.966  1.00  0.00           C  
HETATM   24  C20 UNL     1      -5.789  -0.934   0.129  1.00  0.00           C  
HETATM   25  C21 UNL     1      -7.225  -1.353   0.106  1.00  0.00           C  
HETATM   26  C22 UNL     1      -5.025  -1.179   1.236  1.00  0.00           C  
HETATM   27  C23 UNL     1      -3.699  -0.805   1.287  1.00  0.00           C  
HETATM   28  C24 UNL     1      -2.910  -1.094   2.513  1.00  0.00           C  
HETATM   29  H1  UNL     1       6.620   0.030   0.634  1.00  0.00           H  
HETATM   30  H2  UNL     1       6.173  -1.506  -0.187  1.00  0.00           H  
HETATM   31  H3  UNL     1       7.301  -1.572   1.269  1.00  0.00           H  
HETATM   32  H4  UNL     1       5.474  -1.025   2.766  1.00  0.00           H  
HETATM   33  H5  UNL     1       4.770  -2.202   1.652  1.00  0.00           H  
HETATM   34  H6  UNL     1       4.605   0.879   1.472  1.00  0.00           H  
HETATM   35  H7  UNL     1       3.324  -0.234   2.060  1.00  0.00           H  
HETATM   36  H8  UNL     1       4.719  -0.176  -0.688  1.00  0.00           H  
HETATM   37  H9  UNL     1       3.481  -1.408  -0.216  1.00  0.00           H  
HETATM   38  H10 UNL     1       2.189   2.464  -1.179  1.00  0.00           H  
HETATM   39  H11 UNL     1       3.551   2.455   0.003  1.00  0.00           H  
HETATM   40  H12 UNL     1       5.142   2.280  -1.661  1.00  0.00           H  
HETATM   41  H13 UNL     1       3.813   2.793  -2.759  1.00  0.00           H  
HETATM   42  H14 UNL     1       4.136   1.057  -2.613  1.00  0.00           H  
HETATM   43  H15 UNL     1      -0.755  -3.021  -3.350  1.00  0.00           H  
HETATM   44  H16 UNL     1       1.063  -3.154  -3.434  1.00  0.00           H  
HETATM   45  H17 UNL     1       0.204  -1.891  -4.359  1.00  0.00           H  
HETATM   46  H18 UNL     1       0.667   2.433   2.500  1.00  0.00           H  
HETATM   47  H19 UNL     1       2.070   1.713   1.739  1.00  0.00           H  
HETATM   48  H20 UNL     1       1.249   3.098   0.934  1.00  0.00           H  
HETATM   49  H21 UNL     1      -3.003   1.792   1.979  1.00  0.00           H  
HETATM   50  H22 UNL     1      -1.584   1.550   3.137  1.00  0.00           H  
HETATM   51  H23 UNL     1      -1.683   2.976   2.015  1.00  0.00           H  
HETATM   52  H24 UNL     1      -3.228   0.010  -2.928  1.00  0.00           H  
HETATM   53  H25 UNL     1      -2.363   1.273  -1.877  1.00  0.00           H  
HETATM   54  H26 UNL     1      -4.034   1.528  -2.461  1.00  0.00           H  
HETATM   55  H27 UNL     1      -5.847  -0.113  -1.831  1.00  0.00           H  
HETATM   56  H28 UNL     1      -7.759  -0.593  -0.502  1.00  0.00           H  
HETATM   57  H29 UNL     1      -7.620  -1.259   1.144  1.00  0.00           H  
HETATM   58  H30 UNL     1      -7.334  -2.383  -0.278  1.00  0.00           H  
HETATM   59  H31 UNL     1      -5.454  -1.670   2.083  1.00  0.00           H  
HETATM   60  H32 UNL     1      -3.136  -2.130   2.872  1.00  0.00           H  
HETATM   61  H33 UNL     1      -1.825  -1.093   2.276  1.00  0.00           H  
HETATM   62  H34 UNL     1      -3.160  -0.420   3.358  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32   33
CONECT    3    4   34   35
CONECT    4    5   36   37
CONECT    5    6    8
CONECT    6    7   38   39
CONECT    7   40   41   42
CONECT    8    9    9   14
CONECT    9   10
CONECT   10   11   12   12
CONECT   11   43   44   45
CONECT   12   13
CONECT   13   14   14   19
CONECT   14   15
CONECT   15   16   17   17
CONECT   16   46   47   48
CONECT   17   18   19
CONECT   18   49   50   51
CONECT   19   20
CONECT   20   21   21   27
CONECT   21   22   23
CONECT   22   52   53   54
CONECT   23   24   24   55
CONECT   24   25   26
CONECT   25   56   57   58
CONECT   26   27   27   59
CONECT   27   28
CONECT   28   60   61   62
END

HMDB0248455
     RDKit          3D
Antalarmin
 62 64  0  0  0  0  0  0  0  0999 V2000
    6.4381   -1.0546    0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2256   -1.1889    1.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694   -0.1254    1.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7785   -0.3333   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8118    0.5636   -0.6361 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1167    1.9435   -0.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1346    2.0029   -2.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5463    0.0140   -0.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4374   -0.9093   -1.9662 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2720   -1.4889   -2.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1997   -2.4888   -3.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8005   -1.1343   -1.5680 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7507   -0.2337   -0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4384    0.3698   -0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1712    1.2295    0.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0905    2.1246    1.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1978    1.1210    1.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8997    1.8834    2.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7584    0.2264    0.2324 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1153   -0.1663    0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5508    2.4549    0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-Butyl-N-ethyl-(2,5,6-trimethyl-7-(2,4,6-trimethylphenyl)-7H-pyrrolo(2,3-D)pyrimidin-4-yl)amine	HMDB

Chemical Formula

C₂₄H₃₄N₄

Average Molecular Weight

378.564

Monoisotopic Molecular Weight

378.278347111

IUPAC Name

N-butyl-N-ethyl-2,5,6-trimethyl-7-(2,4,6-trimethylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

Traditional Name

antalarmin

CAS Registry Number

Not Available

SMILES

CCCCN(CC)C1=NC(C)=NC2=C1C(C)=C(C)N2C1=C(C)C=C(C)C=C1C

InChI Identifier

InChI=1S/C24H34N4/c1-9-11-12-27(10-2)23-21-18(6)19(7)28(24(21)26-20(8)25-23)22-16(4)13-15(3)14-17(22)5/h13-14H,9-12H2,1-8H3

InChI Key

IXPROWGEHNVJOY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrroles

Sub Class

Substituted pyrroles

Direct Parent

Phenylpyrroles

Alternative Parents

Substituents

1-phenylpyrrole
Pyrrolo[2,3-d]pyrimidine
Pyrrolopyrimidine
Dialkylarylamine
Aminopyrimidine
Monocyclic benzene moiety
Pyrimidine
Benzenoid
Imidolactam
Heteroaromatic compound
Azacycle
Hydrocarbon derivative
Organopnictogen compound
Organic nitrogen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	6.17	ALOGPS
logP	7.51	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Basic)	5.6	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	33.95 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	132.06 m³·mol⁻¹	ChemAxon
Polarizability	46.88 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	205.537	30932474
DeepCCS	[M-H]-	203.109	30932474
DeepCCS	[M-2H]-	237.47	30932474
DeepCCS	[M+Na]+	212.699	30932474
AllCCS	[M+H]+	196.0	32859911
AllCCS	[M+H-H2O]+	193.5	32859911
AllCCS	[M+NH4]+	198.3	32859911
AllCCS	[M+Na]+	198.9	32859911
AllCCS	[M-H]-	203.1	32859911
AllCCS	[M+Na-2H]-	203.3	32859911
AllCCS	[M+HCOO]-	203.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Antalarmin	CCCCN(CC)C1=NC(C)=NC2=C1C(C)=C(C)N2C1=C(C)C=C(C)C=C1C	3386.3	Standard polar	33892256
Antalarmin	CCCCN(CC)C1=NC(C)=NC2=C1C(C)=C(C)N2C1=C(C)C=C(C)C=C1C	2766.7	Standard non polar	33892256
Antalarmin	CCCCN(CC)C1=NC(C)=NC2=C1C(C)=C(C)N2C1=C(C)C=C(C)C=C1C	2864.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Antalarmin GC-MS (Non-derivatized) - 70eV, Positive	splash10-03mi-3119000000-d25523089e35617cfa77	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Antalarmin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Antalarmin 10V, Positive-QTOF	splash10-004i-0009000000-a31bd8826294645bae94	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Antalarmin 20V, Positive-QTOF	splash10-00b9-0009000000-48ed8eb5d30c86dcdf47	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Antalarmin 40V, Positive-QTOF	splash10-0gi4-0494000000-04804ae80164ac712a9f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Antalarmin 10V, Negative-QTOF	splash10-004i-0009000000-6d2800f166e3ea9c769b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Antalarmin 20V, Negative-QTOF	splash10-004j-0019000000-8c6382508607d957fd6c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Antalarmin 40V, Negative-QTOF	splash10-004i-0192000000-b17fd10d8d687ef16b27	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

154945

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Antalarmin

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

139557

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 Antalarmin (HMDB0248455)

MOL for HMDB0248455 (Antalarmin)

3D MOL for HMDB0248455 (Antalarmin)

3D SDF for HMDB0248455 (Antalarmin)

3D-SDF for HMDB0248455 (Antalarmin)

PDB for HMDB0248455 (Antalarmin)

3D PDB for HMDB0248455 (Antalarmin)

SMILES for HMDB0248455 (Antalarmin)

INCHI for HMDB0248455 (Antalarmin)

Structure for HMDB0248455 (Antalarmin)

3D Structure for HMDB0248455 (Antalarmin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra