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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:31:20 UTC

Update Date

2021-09-26 23:05:17 UTC

HMDB ID

HMDB0252596

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Gallamonum

Description

Gallamonum, also known as flaxedil, belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Based on a literature review a small amount of articles have been published on Gallamonum. This compound has been identified in human blood as reported by (PMID: 31557052 ). Gallamonum is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Gallamonum 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


  Mrv1652306231722442D          

 30 30  0  0  0  0            999 V2000
   -3.2191    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816    4.0954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    0.5230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    0.5230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    1.2375    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
  3  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  2  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
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END

HMDB0252596
     RDKit          3D
Gallamonum
 75 75  0  0  0  0  0  0  0  0999 V2000
   -4.6556   -3.8473    0.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3589   -2.5392    0.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8251   -1.5545    1.4232 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8870   -1.7434    2.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3189   -1.6733    3.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8235   -0.6925    0.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5385   -1.4414    0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5329   -0.5900    0.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2641   -1.0330   -0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0348   -2.3657   -0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3021   -2.7695   -0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2103   -1.8464   -0.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9428   -0.5102   -1.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8380    0.3913   -1.5206 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1406    0.3283   -1.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2678    0.1259   -1.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4800   -0.9367   -0.1412 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8008   -1.0297    1.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1654   -2.3155    1.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1225   -2.0834   -0.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5860   -1.7737   -1.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6346   -0.1138   -0.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3760    1.2338   -0.8668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1296    1.8341   -2.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2368    3.3281   -1.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0950    3.6699   -0.6777 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4720    3.4059   -0.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3275    3.7908    0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8804    5.0016   -0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2787    6.0866   -1.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2819   -4.0920   -0.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8325   -3.9701    1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3891   -4.6805    0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4430   -2.6892    0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3765   -2.1216   -0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3733   -0.8541    3.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3559   -2.6198    3.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8967   -2.5777    3.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8177   -0.8237    2.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2840   -1.5954    4.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2252   -0.1988   -0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6330    0.1112    1.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8011   -2.2528   -0.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2408   -1.9218    1.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7390   -3.0075    0.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5381   -3.8100   -0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2081   -2.2046   -1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2566   -0.3136   -2.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3462    1.3636   -2.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3568    1.0827   -0.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2219    0.2206   -1.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7369   -0.8534    1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2800   -0.2212    1.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7286   -2.2800    2.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6645   -3.1769    1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2456   -2.4367    1.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1375   -2.8986    0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6239   -2.5045   -1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1338   -2.7352   -0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9683   -1.1482   -0.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6798   -1.2742   -1.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1171    1.4520   -2.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6312    1.7206   -2.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7725    3.7637   -1.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6998    3.7724   -2.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6100    2.3265   -1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8900    3.9395   -1.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5949    4.8525    0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2708    3.2073    0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8083    3.5324    1.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2215    5.1209   -0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3767    5.2095    0.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3497    6.3476   -1.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8750    5.8802   -2.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7468    7.0218   -0.8339 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
  3  6  1  0
  6  7  1  0
  7  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  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 13 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 22  9  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
 10 45  1  0
 11 46  1  0
 12 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 21 61  1  0
 24 62  1  0
 24 63  1  0
 25 64  1  0
 25 65  1  0
 27 66  1  0
 27 67  1  0
 28 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  0
 30 74  1  0
 30 75  1  0
M  END


  Mrv1652306231722442D          

 30 30  0  0  0  0            999 V2000
   -3.2191    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816    4.0954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    0.5230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    0.5230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    1.2375    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
  3  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  2  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
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252596

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN(CC)CCOC1=CC=CC(OCCN(CC)CC)=C1OCCN(CC)CC

> <INCHI_IDENTIFIER>
InChI=1S/C24H45N3O3/c1-7-25(8-2)16-19-28-22-14-13-15-23(29-20-17-26(9-3)10-4)24(22)30-21-18-27(11-5)12-6/h13-15H,7-12,16-21H2,1-6H3

> <INCHI_KEY>
ICLWTJIMXVISSR-UHFFFAOYSA-N

> <FORMULA>
C24H45N3O3

> <MOLECULAR_WEIGHT>
423.642

> <EXACT_MASS>
423.346092321

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
51.530397764713996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{2,3-bis[2-(diethylamino)ethoxy]phenoxy}ethyl)diethylamine

> <ALOGPS_LOGP>
4.55

> <JCHEM_LOGP>
3.697013314

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_BASIC>
9.706732996167881

> <JCHEM_POLAR_SURFACE_AREA>
37.410000000000004

> <JCHEM_REFRACTIVITY>
127.9965

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gallamine triethiodide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252596
     RDKit          3D
Gallamonum
 75 75  0  0  0  0  0  0  0  0999 V2000
   -4.6556   -3.8473    0.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3589   -2.5392    0.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8251   -1.5545    1.4232 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8870   -1.7434    2.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3189   -1.6733    3.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8235   -0.6925    0.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5385   -1.4414    0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5329   -0.5900    0.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2641   -1.0330   -0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0348   -2.3657   -0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3021   -2.7695   -0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2103   -1.8464   -0.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9428   -0.5102   -1.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8380    0.3913   -1.5206 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1406    0.3283   -1.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2678    0.1259   -1.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4800   -0.9367   -0.1412 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8008   -1.0297    1.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1654   -2.3155    1.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1225   -2.0834   -0.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5860   -1.7737   -1.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6346   -0.1138   -0.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3760    1.2338   -0.8668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1296    1.8341   -2.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2368    3.3281   -1.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0950    3.6699   -0.6777 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4720    3.4059   -0.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3275    3.7908    0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8804    5.0016   -0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2787    6.0866   -1.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2819   -4.0920   -0.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8325   -3.9701    1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3891   -4.6805    0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4430   -2.6892    0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3765   -2.1216   -0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3733   -0.8541    3.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3559   -2.6198    3.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8967   -2.5777    3.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8177   -0.8237    2.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2840   -1.5954    4.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2252   -0.1988   -0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6330    0.1112    1.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8011   -2.2528   -0.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2408   -1.9218    1.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7390   -3.0075    0.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5381   -3.8100   -0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2081   -2.2046   -1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2566   -0.3136   -2.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3462    1.3636   -2.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3568    1.0827   -0.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2219    0.2206   -1.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7369   -0.8534    1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2800   -0.2212    1.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7286   -2.2800    2.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6645   -3.1769    1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2456   -2.4367    1.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1375   -2.8986    0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6239   -2.5045   -1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1338   -2.7352   -0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9683   -1.1482   -0.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6798   -1.2742   -1.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1171    1.4520   -2.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6312    1.7206   -2.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7725    3.7637   -1.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6998    3.7724   -2.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6100    2.3265   -1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8900    3.9395   -1.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5949    4.8525    0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2708    3.2073    0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8083    3.5324    1.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2215    5.1209   -0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3767    5.2095    0.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3497    6.3476   -1.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8750    5.8802   -2.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7468    7.0218   -0.8339 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
  3  6  1  0
  6  7  1  0
  7  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  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 13 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 22  9  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
 10 45  1  0
 11 46  1  0
 12 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 21 61  1  0
 24 62  1  0
 24 63  1  0
 25 64  1  0
 25 65  1  0
 27 66  1  0
 27 67  1  0
 28 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  0
 30 74  1  0
 30 75  1  0
M  END

HEADER    PROTEIN                                 23-JUN-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-JUN-17         0                                  
HETATM    1  C   UNK     0      -6.009   8.978   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.239   7.645   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -3.699   7.645   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -2.929   8.978   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.389   8.978   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.929   6.311   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.389   6.311   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.619   4.977   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.921   4.977   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.691   6.311   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.231   6.311   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   4.977   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.231   3.644   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.691   3.644   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.921   2.310   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.619   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.389   0.976   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      -2.929   0.976   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -3.699   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.239   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.699  -0.357   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.239  -0.357   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.541   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.311   0.976   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       7.851   0.976   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       8.621  -0.357   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.161  -0.357   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.621   2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.161   2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   23                                                  
CONECT   14   13    9   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22                                                       
CONECT   22   21                                                            
CONECT   23   13   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   30                                                       
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   60    0
END

COMPND    HMDB0252596
HETATM    1  C1  UNL     1      -4.656  -3.847   0.535  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.359  -2.539   0.576  1.00  0.00           C  
HETATM    3  N1  UNL     1      -4.825  -1.555   1.423  1.00  0.00           N  
HETATM    4  C3  UNL     1      -4.887  -1.743   2.822  1.00  0.00           C  
HETATM    5  C4  UNL     1      -6.319  -1.673   3.305  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.823  -0.692   0.914  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.538  -1.441   0.640  1.00  0.00           C  
HETATM    8  O1  UNL     1      -1.533  -0.590   0.133  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.264  -1.033  -0.202  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.035  -2.366  -0.036  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.302  -2.770  -0.379  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.210  -1.846  -0.865  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.943  -0.510  -1.042  1.00  0.00           C  
HETATM   14  O2  UNL     1       2.838   0.391  -1.521  1.00  0.00           O  
HETATM   15  C12 UNL     1       4.141   0.328  -1.897  1.00  0.00           C  
HETATM   16  C13 UNL     1       5.268   0.126  -1.002  1.00  0.00           C  
HETATM   17  N2  UNL     1       5.480  -0.937  -0.141  1.00  0.00           N  
HETATM   18  C14 UNL     1       4.801  -1.030   1.084  1.00  0.00           C  
HETATM   19  C15 UNL     1       5.165  -2.316   1.807  1.00  0.00           C  
HETATM   20  C16 UNL     1       6.123  -2.083  -0.670  1.00  0.00           C  
HETATM   21  C17 UNL     1       7.586  -1.774  -1.009  1.00  0.00           C  
HETATM   22  C18 UNL     1       0.635  -0.114  -0.685  1.00  0.00           C  
HETATM   23  O3  UNL     1       0.376   1.234  -0.867  1.00  0.00           O  
HETATM   24  C19 UNL     1      -0.130   1.834  -2.019  1.00  0.00           C  
HETATM   25  C20 UNL     1      -0.237   3.328  -1.763  1.00  0.00           C  
HETATM   26  N3  UNL     1      -1.095   3.670  -0.678  1.00  0.00           N  
HETATM   27  C21 UNL     1      -2.472   3.406  -0.936  1.00  0.00           C  
HETATM   28  C22 UNL     1      -3.328   3.791   0.249  1.00  0.00           C  
HETATM   29  C23 UNL     1      -0.880   5.002  -0.223  1.00  0.00           C  
HETATM   30  C24 UNL     1      -1.279   6.087  -1.172  1.00  0.00           C  
HETATM   31  H1  UNL     1      -4.282  -4.092  -0.503  1.00  0.00           H  
HETATM   32  H2  UNL     1      -3.832  -3.970   1.243  1.00  0.00           H  
HETATM   33  H3  UNL     1      -5.389  -4.681   0.748  1.00  0.00           H  
HETATM   34  H4  UNL     1      -6.443  -2.689   0.833  1.00  0.00           H  
HETATM   35  H5  UNL     1      -5.377  -2.122  -0.468  1.00  0.00           H  
HETATM   36  H6  UNL     1      -4.373  -0.854   3.294  1.00  0.00           H  
HETATM   37  H7  UNL     1      -4.356  -2.620   3.218  1.00  0.00           H  
HETATM   38  H8  UNL     1      -6.897  -2.578   3.046  1.00  0.00           H  
HETATM   39  H9  UNL     1      -6.818  -0.824   2.808  1.00  0.00           H  
HETATM   40  H10 UNL     1      -6.284  -1.595   4.408  1.00  0.00           H  
HETATM   41  H11 UNL     1      -4.225  -0.199  -0.004  1.00  0.00           H  
HETATM   42  H12 UNL     1      -3.633   0.111   1.654  1.00  0.00           H  
HETATM   43  H13 UNL     1      -2.801  -2.253  -0.084  1.00  0.00           H  
HETATM   44  H14 UNL     1      -2.241  -1.922   1.581  1.00  0.00           H  
HETATM   45  H15 UNL     1      -0.739  -3.007   0.350  1.00  0.00           H  
HETATM   46  H16 UNL     1       1.538  -3.810  -0.249  1.00  0.00           H  
HETATM   47  H17 UNL     1       3.208  -2.205  -1.129  1.00  0.00           H  
HETATM   48  H18 UNL     1       4.257  -0.314  -2.861  1.00  0.00           H  
HETATM   49  H19 UNL     1       4.346   1.364  -2.395  1.00  0.00           H  
HETATM   50  H20 UNL     1       5.357   1.083  -0.374  1.00  0.00           H  
HETATM   51  H21 UNL     1       6.222   0.221  -1.651  1.00  0.00           H  
HETATM   52  H22 UNL     1       3.737  -0.853   1.143  1.00  0.00           H  
HETATM   53  H23 UNL     1       5.280  -0.221   1.752  1.00  0.00           H  
HETATM   54  H24 UNL     1       4.729  -2.280   2.862  1.00  0.00           H  
HETATM   55  H25 UNL     1       4.665  -3.177   1.352  1.00  0.00           H  
HETATM   56  H26 UNL     1       6.246  -2.437   1.976  1.00  0.00           H  
HETATM   57  H27 UNL     1       6.137  -2.899   0.060  1.00  0.00           H  
HETATM   58  H28 UNL     1       5.624  -2.504  -1.574  1.00  0.00           H  
HETATM   59  H29 UNL     1       8.134  -2.735  -0.959  1.00  0.00           H  
HETATM   60  H30 UNL     1       7.968  -1.148  -0.168  1.00  0.00           H  
HETATM   61  H31 UNL     1       7.680  -1.274  -1.987  1.00  0.00           H  
HETATM   62  H32 UNL     1      -1.117   1.452  -2.326  1.00  0.00           H  
HETATM   63  H33 UNL     1       0.631   1.721  -2.843  1.00  0.00           H  
HETATM   64  H34 UNL     1       0.773   3.764  -1.643  1.00  0.00           H  
HETATM   65  H35 UNL     1      -0.700   3.772  -2.691  1.00  0.00           H  
HETATM   66  H36 UNL     1      -2.610   2.327  -1.130  1.00  0.00           H  
HETATM   67  H37 UNL     1      -2.890   3.940  -1.818  1.00  0.00           H  
HETATM   68  H38 UNL     1      -3.595   4.853   0.240  1.00  0.00           H  
HETATM   69  H39 UNL     1      -4.271   3.207   0.180  1.00  0.00           H  
HETATM   70  H40 UNL     1      -2.808   3.532   1.203  1.00  0.00           H  
HETATM   71  H41 UNL     1       0.221   5.121  -0.037  1.00  0.00           H  
HETATM   72  H42 UNL     1      -1.377   5.209   0.745  1.00  0.00           H  
HETATM   73  H43 UNL     1      -2.350   6.348  -1.168  1.00  0.00           H  
HETATM   74  H44 UNL     1      -0.875   5.880  -2.181  1.00  0.00           H  
HETATM   75  H45 UNL     1      -0.747   7.022  -0.834  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   34   35
CONECT    3    4    6
CONECT    4    5   36   37
CONECT    5   38   39   40
CONECT    6    7   41   42
CONECT    7    8   43   44
CONECT    8    9
CONECT    9   10   10   22
CONECT   10   11   45
CONECT   11   12   12   46
CONECT   12   13   47
CONECT   13   14   22   22
CONECT   14   15
CONECT   15   16   48   49
CONECT   16   17   50   51
CONECT   17   18   20
CONECT   18   19   52   53
CONECT   19   54   55   56
CONECT   20   21   57   58
CONECT   21   59   60   61
CONECT   22   23
CONECT   23   24
CONECT   24   25   62   63
CONECT   25   26   64   65
CONECT   26   27   29
CONECT   27   28   66   67
CONECT   28   68   69   70
CONECT   29   30   71   72
CONECT   30   73   74   75
END

HMDB0252596
     RDKit          3D
Gallamonum
 75 75  0  0  0  0  0  0  0  0999 V2000
   -4.6556   -3.8473    0.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3589   -2.5392    0.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8251   -1.5545    1.4232 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8870   -1.7434    2.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3189   -1.6733    3.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8235   -0.6925    0.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5385   -1.4414    0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5329   -0.5900    0.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2641   -1.0330   -0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0348   -2.3657   -0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3021   -2.7695   -0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2103   -1.8464   -0.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9428   -0.5102   -1.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8380    0.3913   -1.5206 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1406    0.3283   -1.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2678    0.1259   -1.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4800   -0.9367   -0.1412 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8008   -1.0297    1.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1654   -2.3155    1.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1225   -2.0834   -0.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5860   -1.7737   -1.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6346   -0.1138   -0.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3760    1.2338   -0.8668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1296    1.8341   -2.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2368    3.3281   -1.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0950    3.6699   -0.6777 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4720    3.4059   -0.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3275    3.7908    0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8804    5.0016   -0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2787    6.0866   -1.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2819   -4.0920   -0.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8325   -3.9701    1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3891   -4.6805    0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4430   -2.6892    0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3765   -2.1216   -0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3733   -0.8541    3.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3559   -2.6198    3.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8967   -2.5777    3.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8177   -0.8237    2.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2840   -1.5954    4.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2252   -0.1988   -0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6330    0.1112    1.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8011   -2.2528   -0.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2408   -1.9218    1.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7390   -3.0075    0.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5381   -3.8100   -0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2081   -2.2046   -1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2566   -0.3136   -2.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3462    1.3636   -2.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3568    1.0827   -0.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2219    0.2206   -1.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7369   -0.8534    1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2800   -0.2212    1.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7286   -2.2800    2.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6645   -3.1769    1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2456   -2.4367    1.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1375   -2.8986    0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6239   -2.5045   -1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1338   -2.7352   -0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9683   -1.1482   -0.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6798   -1.2742   -1.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1171    1.4520   -2.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6312    1.7206   -2.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7725    3.7637   -1.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6998    3.7724   -2.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6100    2.3265   -1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8900    3.9395   -1.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5949    4.8525    0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2708    3.2073    0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8083    3.5324    1.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2215    5.1209   -0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3767    5.2095    0.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3497    6.3476   -1.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8750    5.8802   -2.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7468    7.0218   -0.8339 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
  3  6  1  0
  6  7  1  0
  7  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  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 13 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 22  9  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
 10 45  1  0
 11 46  1  0
 12 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 21 61  1  0
 24 62  1  0
 24 63  1  0
 25 64  1  0
 25 65  1  0
 27 66  1  0
 27 67  1  0
 28 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  0
 30 74  1  0
 30 75  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,2',2''-(Benzene-1,2,3-triyltri(oxy))tris(N,N-diethylethylamine)	ChEBI
2-(2,6-Bis(2-(diethylamino)ethoxy)phenoxy)-N,N-diethylethanamine	ChEBI
Gallamine triethyl iodide	MeSH
Triethochloride, gallamine	MeSH
Gallamine triethochloride	MeSH
Gallamonium iodide	MeSH
Iodide, gallamine triethyl	MeSH
Flaxedil	MeSH
Gallamine triethiodide	MeSH
Iodide, gallamonium	MeSH
Triethiodide, gallamine	MeSH
Triethyl iodide, gallamine	MeSH
Gallamonum	ChEBI

Chemical Formula

C₂₄H₄₅N₃O₃

Average Molecular Weight

423.642

Monoisotopic Molecular Weight

423.346092321

IUPAC Name

(2-{2,3-bis[2-(diethylamino)ethoxy]phenoxy}ethyl)diethylamine

Traditional Name

gallamine triethiodide

CAS Registry Number

Not Available

SMILES

CCN(CC)CCOC1=CC=CC(OCCN(CC)CC)=C1OCCN(CC)CC

InChI Identifier

InChI=1S/C24H45N3O3/c1-7-25(8-2)16-19-28-22-14-13-15-23(29-20-17-26(9-3)10-4)24(22)30-21-18-27(11-5)12-6/h13-15H,7-12,16-21H2,1-6H3

InChI Key

ICLWTJIMXVISSR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Tertiary aliphatic amine
Tertiary amine
Ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

tertiary amine (CHEBI:503442 )

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	4.55	ALOGPS
logP	3.7	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Basic)	9.71	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	37.41 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	128 m³·mol⁻¹	ChemAxon
Polarizability	51.53 Å³	ChemAxon
Number of Rings	1	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]+	199.409	30932474
DeepCCS	[M-H]-	197.041	30932474
DeepCCS	[M-2H]-	230.954	30932474
DeepCCS	[M+Na]+	206.306	30932474
AllCCS	[M+H]+	204.6	32859911
AllCCS	[M+H-H2O]+	202.6	32859911
AllCCS	[M+NH4]+	206.5	32859911
AllCCS	[M+Na]+	207.0	32859911
AllCCS	[M-H]-	205.7	32859911
AllCCS	[M+Na-2H]-	207.2	32859911
AllCCS	[M+HCOO]-	209.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	9.8396 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.94 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	567.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	162.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	158.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	164.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	66.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	290.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	294.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	695.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	619.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	53.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	611.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	193.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	246.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	448.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	706.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	175.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gallamonum	CCN(CC)CCOC1=CC=CC(OCCN(CC)CC)=C1OCCN(CC)CC	3237.3	Standard polar	33892256
Gallamonum	CCN(CC)CCOC1=CC=CC(OCCN(CC)CC)=C1OCCN(CC)CC	2786.1	Standard non polar	33892256
Gallamonum	CCN(CC)CCOC1=CC=CC(OCCN(CC)CC)=C1OCCN(CC)CC	2697.5	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 - Gallamonum GC-MS (Non-derivatized) - 70eV, Positive	splash10-059i-9005200000-b9e8698036d4e0b14612	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gallamonum 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 - Gallamonum 10V, Positive-QTOF	splash10-00di-1103900000-04a649806c2b9922fb69	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gallamonum 20V, Positive-QTOF	splash10-0udi-4923200000-2306064a2e56ac6c81b9	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gallamonum 40V, Positive-QTOF	splash10-0udi-8904000000-a9570f88ac3ecb8fce16	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gallamonum 10V, Negative-QTOF	splash10-00di-1006900000-53a580da5f3fae195cd0	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gallamonum 20V, Negative-QTOF	splash10-00di-2469200000-39e90eb603bcef4e4c7d	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gallamonum 40V, Negative-QTOF	splash10-01b9-3932000000-46e59264d0f8aa8c316f	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gallamonum 10V, Positive-QTOF	splash10-00di-0100900000-5bbc59653e06588999ef	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gallamonum 20V, Positive-QTOF	splash10-0fk9-0566900000-d619063f41cfe1684562	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gallamonum 40V, Positive-QTOF	splash10-0udi-5920000000-46bcb11d7c129f243500	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gallamonum 10V, Negative-QTOF	splash10-00di-0012900000-43ef54e2745193c521b1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gallamonum 20V, Negative-QTOF	splash10-00di-0090000000-fbeaf26951ea67d7dd20	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gallamonum 40V, Negative-QTOF	splash10-0fk9-0090000000-8ddd25617761e84805cb	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

DB13584

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

60750

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Gallamine triethiodide

METLIN ID

Not Available

PubChem Compound

67425

PDB ID

Not Available

ChEBI ID

503442

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 Gallamonum (HMDB0252596)

MOL for HMDB0252596 (Gallamonum)

3D MOL for HMDB0252596 (Gallamonum)

3D SDF for HMDB0252596 (Gallamonum)

3D-SDF for HMDB0252596 (Gallamonum)

PDB for HMDB0252596 (Gallamonum)

3D PDB for HMDB0252596 (Gallamonum)

SMILES for HMDB0252596 (Gallamonum)

INCHI for HMDB0252596 (Gallamonum)

Structure for HMDB0252596 (Gallamonum)

3D Structure for HMDB0252596 (Gallamonum)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra