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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 02:08:26 UTC

Update Date

2021-09-26 22:59:07 UTC

HMDB ID

HMDB0248696

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Atecegatran metoxil

Description

Atecegatran metoxil belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Based on a literature review very few articles have been published on Atecegatran metoxil. This compound has been identified in human blood as reported by (PMID: 31557052 ). Atecegatran metoxil is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Atecegatran metoxil 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

  Mrv1652309112104082D          

 34 36  0  0  0  0            999 V2000
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0123   -3.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8456   -3.0584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0206   -3.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3919   -2.3439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3919   -3.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169   -3.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6294   -4.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4544   -4.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8669   -3.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4544   -3.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6294   -3.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8669   -2.3439    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8669   -5.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6919   -5.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1044   -5.9162    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1044   -4.4873    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0206   -4.4873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 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
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 21 33  1  0  0  0  0
  4 34  1  0  0  0  0
M  END

HMDB0248779
     RDKit          3D
(2S)-1-[(2R)-2-[3-Chloro-5-(difluoromethoxy)phenyl]-2-hydroxyacetyl]-N-[[4-(N...
 57 59  0  0  0  0  0  0  0  0999 V2000
   -8.9713    0.7855    1.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0322    0.6070    0.0066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5475   -0.5481   -0.4663 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3848   -1.0113   -0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1955   -2.2932   -1.0580 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2298   -0.3460    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9742   -0.9752    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8547   -0.4064    0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8818    0.8273    1.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5941    1.3681    1.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4766    0.4931    1.3986 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1200    0.3881    0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3610    1.0928   -0.8090 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2703   -0.5071   -0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9669   -1.9585   -0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9794   -1.6823   -1.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7376   -0.4740   -1.5255 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5654    0.3537   -2.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7401    0.0334   -3.5441 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2613    1.5708   -1.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9517    2.1788   -2.9460 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2659    1.3256   -0.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9886    1.7083    0.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8620    1.5169    1.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4011    2.0478    3.1562 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0768    0.9147    1.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3974    0.5177    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5797   -0.0806   -0.2813 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5756   -0.3521    0.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8647   -1.7292    0.6715 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7219    0.3286    0.1946 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4804    0.7274   -1.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0628    1.4774    1.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2171    0.8837    0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4818    1.0117    2.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6990    1.5787    0.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5166   -0.1876    1.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4115   -2.4236   -2.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8457   -3.0655   -0.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9309   -1.9465   -0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9104   -0.9641    0.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7399    1.4760    2.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3598    2.3708    1.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0858   -0.0868    2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0286   -0.3597    0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0250   -2.3350    0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8281   -2.5872   -0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5200   -2.4728   -2.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0198   -1.5210   -2.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5152    2.3159   -1.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4501    2.1079   -3.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0480    2.1749    0.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7138    0.7971    2.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3987   -0.0678    1.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7116    0.4206   -2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1116    2.4464    1.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1493    1.4224    0.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 27 32  2  0
  9 33  1  0
 33 34  2  0
 34  6  1  0
 17 14  1  0
 32 22  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  5 38  1  0
  5 39  1  0
  7 40  1  0
  8 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 20 50  1  0
 21 51  1  0
 23 52  1  0
 26 53  1  0
 29 54  1  0
 32 55  1  0
 33 56  1  0
 34 57  1  0
M  END

  Mrv1652309112104082D          

 34 36  0  0  0  0            999 V2000
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0123   -3.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8456   -3.0584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0206   -3.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3919   -2.3439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3919   -3.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169   -3.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6294   -4.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4544   -4.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8669   -3.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4544   -3.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6294   -3.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8669   -2.3439    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8669   -5.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6919   -5.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1044   -5.9162    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1044   -4.4873    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0206   -4.4873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 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
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 21 33  1  0  0  0  0
  4 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248696

> <DATABASE_NAME>
hmdb

> <SMILES>
CON=C(N)C1=CC=C(CNC(=O)C2CCN2C(=O)C(O)C2=CC(OC(F)F)=CC(Cl)=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H23ClF2N4O5/c1-33-28-19(26)13-4-2-12(3-5-13)11-27-20(31)17-6-7-29(17)21(32)18(30)14-8-15(23)10-16(9-14)34-22(24)25/h2-5,8-10,17-18,22,30H,6-7,11H2,1H3,(H2,26,28)(H,27,31)

> <INCHI_KEY>
XSNMGLZVFNDDPW-UHFFFAOYSA-N

> <FORMULA>
C22H23ClF2N4O5

> <MOLECULAR_WEIGHT>
496.9

> <EXACT_MASS>
496.1325039

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
47.970310261962034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{2-[3-chloro-5-(difluoromethoxy)phenyl]-2-hydroxyacetyl}-N-{[4-(N'-methoxycarbamimidoyl)phenyl]methyl}azetidine-2-carboxamide

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
1.924205247333334

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.789995910901755

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.272861123422295

> <JCHEM_PKA_STRONGEST_BASIC>
6.487943527295689

> <JCHEM_POLAR_SURFACE_AREA>
126.48

> <JCHEM_REFRACTIVITY>
119.1586

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{2-[3-chloro-5-(difluoromethoxy)phenyl]-2-hydroxyacetyl}-N-{[4-(N'-methoxycarbamimidoyl)phenyl]methyl}azetidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248779
     RDKit          3D
(2S)-1-[(2R)-2-[3-Chloro-5-(difluoromethoxy)phenyl]-2-hydroxyacetyl]-N-[[4-(N...
 57 59  0  0  0  0  0  0  0  0999 V2000
   -8.9713    0.7855    1.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0322    0.6070    0.0066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5475   -0.5481   -0.4663 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3848   -1.0113   -0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1955   -2.2932   -1.0580 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2298   -0.3460    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9742   -0.9752    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8547   -0.4064    0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8818    0.8273    1.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5941    1.3681    1.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4766    0.4931    1.3986 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1200    0.3881    0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3610    1.0928   -0.8090 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2703   -0.5071   -0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9669   -1.9585   -0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9794   -1.6823   -1.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7376   -0.4740   -1.5255 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5654    0.3537   -2.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7401    0.0334   -3.5441 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2613    1.5708   -1.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9517    2.1788   -2.9460 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2659    1.3256   -0.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9886    1.7083    0.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8620    1.5169    1.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4011    2.0478    3.1562 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0768    0.9147    1.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3974    0.5177    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5797   -0.0806   -0.2813 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5756   -0.3521    0.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8647   -1.7292    0.6715 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7219    0.3286    0.1946 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4804    0.7274   -1.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0628    1.4774    1.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2171    0.8837    0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4818    1.0117    2.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6990    1.5787    0.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5166   -0.1876    1.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4115   -2.4236   -2.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8457   -3.0655   -0.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9309   -1.9465   -0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9104   -0.9641    0.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7399    1.4760    2.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3598    2.3708    1.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0858   -0.0868    2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0286   -0.3597    0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0250   -2.3350    0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8281   -2.5872   -0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5200   -2.4728   -2.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0198   -1.5210   -2.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5152    2.3159   -1.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4501    2.1079   -3.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0480    2.1749    0.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7138    0.7971    2.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3987   -0.0678    1.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7116    0.4206   -2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1116    2.4464    1.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1493    1.4224    0.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 27 32  2  0
  9 33  1  0
 33 34  2  0
 34  6  1  0
 17 14  1  0
 32 22  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  5 38  1  0
  5 39  1  0
  7 40  1  0
  8 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 20 50  1  0
 21 51  1  0
 23 52  1  0
 26 53  1  0
 29 54  1  0
 32 55  1  0
 33 56  1  0
 34 57  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0       9.336   3.850   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       4.001  -2.310   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.756  -5.709   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -6.798   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       1.578  -5.709   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       0.038  -5.709   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.732  -4.375   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.732  -7.043   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.272  -7.043   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.042  -8.376   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.582  -8.376   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.352  -7.043   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.582  -5.709   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.042  -5.709   0.000  0.00  0.00           C+0
HETATM   28 Cl   UNK     0      -5.352  -4.375   0.000  0.00  0.00          Cl+0
HETATM   29  O   UNK     0      -5.352  -9.710   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -6.892  -9.710   0.000  0.00  0.00           C+0
HETATM   31  F   UNK     0      -7.662 -11.044   0.000  0.00  0.00           F+0
HETATM   32  F   UNK     0      -7.662  -8.376   0.000  0.00  0.00           F+0
HETATM   33  O   UNK     0       0.038  -8.376   0.000  0.00  0.00           O+0
HETATM   34  N   UNK     0      10.669   1.540   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   34                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    8   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   15   19                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   33                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26   22                                                       
CONECT   28   26                                                            
CONECT   29   24   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   21                                                            
CONECT   34    4                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

COMPND    HMDB0248779
HETATM    1  C1  UNL     1      -8.971   0.786   1.028  1.00  0.00           C  
HETATM    2  O1  UNL     1      -8.032   0.607   0.007  1.00  0.00           O  
HETATM    3  N1  UNL     1      -7.547  -0.548  -0.466  1.00  0.00           N  
HETATM    4  C2  UNL     1      -6.385  -1.011  -0.464  1.00  0.00           C  
HETATM    5  N2  UNL     1      -6.196  -2.293  -1.058  1.00  0.00           N  
HETATM    6  C3  UNL     1      -5.230  -0.346   0.094  1.00  0.00           C  
HETATM    7  C4  UNL     1      -3.974  -0.975   0.032  1.00  0.00           C  
HETATM    8  C5  UNL     1      -2.855  -0.406   0.535  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.882   0.827   1.140  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.594   1.368   1.662  1.00  0.00           C  
HETATM   11  N3  UNL     1      -0.477   0.493   1.399  1.00  0.00           N  
HETATM   12  C8  UNL     1       0.120   0.388   0.117  1.00  0.00           C  
HETATM   13  O2  UNL     1      -0.361   1.093  -0.809  1.00  0.00           O  
HETATM   14  C9  UNL     1       1.270  -0.507  -0.164  1.00  0.00           C  
HETATM   15  C10 UNL     1       0.967  -1.958  -0.316  1.00  0.00           C  
HETATM   16  C11 UNL     1       0.979  -1.682  -1.778  1.00  0.00           C  
HETATM   17  N4  UNL     1       1.738  -0.474  -1.526  1.00  0.00           N  
HETATM   18  C12 UNL     1       2.565   0.354  -2.316  1.00  0.00           C  
HETATM   19  O3  UNL     1       2.740   0.033  -3.544  1.00  0.00           O  
HETATM   20  C13 UNL     1       3.261   1.571  -1.867  1.00  0.00           C  
HETATM   21  O4  UNL     1       3.952   2.179  -2.946  1.00  0.00           O  
HETATM   22  C14 UNL     1       4.266   1.326  -0.793  1.00  0.00           C  
HETATM   23  C15 UNL     1       3.989   1.708   0.500  1.00  0.00           C  
HETATM   24  C16 UNL     1       4.862   1.517   1.538  1.00  0.00           C  
HETATM   25 CL1  UNL     1       4.401   2.048   3.156  1.00  0.00          CL  
HETATM   26  C17 UNL     1       6.077   0.915   1.289  1.00  0.00           C  
HETATM   27  C18 UNL     1       6.397   0.518   0.023  1.00  0.00           C  
HETATM   28  O5  UNL     1       7.580  -0.081  -0.281  1.00  0.00           O  
HETATM   29  C19 UNL     1       8.576  -0.352   0.635  1.00  0.00           C  
HETATM   30  F1  UNL     1       8.865  -1.729   0.672  1.00  0.00           F  
HETATM   31  F2  UNL     1       9.722   0.329   0.195  1.00  0.00           F  
HETATM   32  C20 UNL     1       5.480   0.727  -1.023  1.00  0.00           C  
HETATM   33  C21 UNL     1      -4.063   1.477   1.227  1.00  0.00           C  
HETATM   34  C22 UNL     1      -5.217   0.884   0.704  1.00  0.00           C  
HETATM   35  H1  UNL     1      -8.482   1.012   2.006  1.00  0.00           H  
HETATM   36  H2  UNL     1      -9.699   1.579   0.774  1.00  0.00           H  
HETATM   37  H3  UNL     1      -9.517  -0.188   1.162  1.00  0.00           H  
HETATM   38  H4  UNL     1      -6.412  -2.424  -2.052  1.00  0.00           H  
HETATM   39  H5  UNL     1      -5.846  -3.066  -0.480  1.00  0.00           H  
HETATM   40  H6  UNL     1      -3.931  -1.947  -0.440  1.00  0.00           H  
HETATM   41  H7  UNL     1      -1.910  -0.964   0.447  1.00  0.00           H  
HETATM   42  H8  UNL     1      -1.740   1.476   2.765  1.00  0.00           H  
HETATM   43  H9  UNL     1      -1.360   2.371   1.259  1.00  0.00           H  
HETATM   44  H10 UNL     1      -0.086  -0.087   2.170  1.00  0.00           H  
HETATM   45  H11 UNL     1       2.029  -0.360   0.633  1.00  0.00           H  
HETATM   46  H12 UNL     1       0.025  -2.335   0.115  1.00  0.00           H  
HETATM   47  H13 UNL     1       1.828  -2.587  -0.014  1.00  0.00           H  
HETATM   48  H14 UNL     1       1.520  -2.473  -2.347  1.00  0.00           H  
HETATM   49  H15 UNL     1      -0.020  -1.521  -2.252  1.00  0.00           H  
HETATM   50  H16 UNL     1       2.515   2.316  -1.530  1.00  0.00           H  
HETATM   51  H17 UNL     1       3.450   2.108  -3.781  1.00  0.00           H  
HETATM   52  H18 UNL     1       3.048   2.175   0.695  1.00  0.00           H  
HETATM   53  H19 UNL     1       6.714   0.797   2.157  1.00  0.00           H  
HETATM   54  H20 UNL     1       8.399  -0.068   1.668  1.00  0.00           H  
HETATM   55  H21 UNL     1       5.712   0.421  -2.039  1.00  0.00           H  
HETATM   56  H22 UNL     1      -4.112   2.446   1.696  1.00  0.00           H  
HETATM   57  H23 UNL     1      -6.149   1.422   0.785  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3
CONECT    3    4    4
CONECT    4    5    6
CONECT    5   38   39
CONECT    6    7    7   34
CONECT    7    8   40
CONECT    8    9    9   41
CONECT    9   10   33
CONECT   10   11   42   43
CONECT   11   12   44
CONECT   12   13   13   14
CONECT   14   15   17   45
CONECT   15   16   46   47
CONECT   16   17   48   49
CONECT   17   18
CONECT   18   19   19   20
CONECT   20   21   22   50
CONECT   21   51
CONECT   22   23   23   32
CONECT   23   24   52
CONECT   24   25   26   26
CONECT   26   27   53
CONECT   27   28   32   32
CONECT   28   29
CONECT   29   30   31   54
CONECT   32   55
CONECT   33   34   34   56
CONECT   34   57
END

HMDB0248779
     RDKit          3D
(2S)-1-[(2R)-2-[3-Chloro-5-(difluoromethoxy)phenyl]-2-hydroxyacetyl]-N-[[4-(N...
 57 59  0  0  0  0  0  0  0  0999 V2000
   -8.9713    0.7855    1.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0322    0.6070    0.0066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5475   -0.5481   -0.4663 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3848   -1.0113   -0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1955   -2.2932   -1.0580 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2298   -0.3460    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9742   -0.9752    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8547   -0.4064    0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8818    0.8273    1.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5941    1.3681    1.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4766    0.4931    1.3986 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1200    0.3881    0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3610    1.0928   -0.8090 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2703   -0.5071   -0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9669   -1.9585   -0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9794   -1.6823   -1.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7376   -0.4740   -1.5255 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5654    0.3537   -2.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7401    0.0334   -3.5441 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2613    1.5708   -1.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9517    2.1788   -2.9460 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2659    1.3256   -0.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9886    1.7083    0.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8620    1.5169    1.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4011    2.0478    3.1562 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0768    0.9147    1.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3974    0.5177    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5797   -0.0806   -0.2813 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5756   -0.3521    0.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8647   -1.7292    0.6715 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7219    0.3286    0.1946 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4804    0.7274   -1.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0628    1.4774    1.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2171    0.8837    0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4818    1.0117    2.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6990    1.5787    0.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5166   -0.1876    1.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4115   -2.4236   -2.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8457   -3.0655   -0.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9309   -1.9465   -0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9104   -0.9641    0.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7399    1.4760    2.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3598    2.3708    1.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0858   -0.0868    2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0286   -0.3597    0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0250   -2.3350    0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8281   -2.5872   -0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5200   -2.4728   -2.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0198   -1.5210   -2.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5152    2.3159   -1.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4501    2.1079   -3.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0480    2.1749    0.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7138    0.7971    2.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3987   -0.0678    1.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7116    0.4206   -2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1116    2.4464    1.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1493    1.4224    0.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 27 32  2  0
  9 33  1  0
 33 34  2  0
 34  6  1  0
 17 14  1  0
 32 22  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  5 38  1  0
  5 39  1  0
  7 40  1  0
  8 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 20 50  1  0
 21 51  1  0
 23 52  1  0
 26 53  1  0
 29 54  1  0
 32 55  1  0
 33 56  1  0
 34 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-{2-[3-chloro-5-(difluoromethoxy)phenyl]-2-hydroxyacetyl}-N-{[4-(n'-methoxycarbamimidoyl)phenyl]methyl}azetidine-2-carboximidate	HMDB

Chemical Formula

C₂₂H₂₃ClF₂N₄O₅

Average Molecular Weight

496.9

Monoisotopic Molecular Weight

496.1325039

IUPAC Name

1-{2-[3-chloro-5-(difluoromethoxy)phenyl]-2-hydroxyacetyl}-N-{[4-(N'-methoxycarbamimidoyl)phenyl]methyl}azetidine-2-carboxamide

Traditional Name

1-{2-[3-chloro-5-(difluoromethoxy)phenyl]-2-hydroxyacetyl}-N-{[4-(N'-methoxycarbamimidoyl)phenyl]methyl}azetidine-2-carboxamide

CAS Registry Number

Not Available

SMILES

CON=C(N)C1=CC=C(CNC(=O)C2CCN2C(=O)C(O)C2=CC(OC(F)F)=CC(Cl)=C2)C=C1

InChI Identifier

InChI=1S/C22H23ClF2N4O5/c1-33-28-19(26)13-4-2-12(3-5-13)11-27-20(31)17-6-7-29(17)21(32)18(30)14-8-15(23)10-16(9-14)34-22(24)25/h2-5,8-10,17-18,22,30H,6-7,11H2,1H3,(H2,26,28)(H,27,31)

InChI Key

XSNMGLZVFNDDPW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Phenylacetamide
Phenoxy compound
Phenol ether
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Azetidine
Carboxamide group
Secondary alcohol
Secondary carboxylic acid amide
Amidine
Azacycle
Organoheterocyclic compound
Organohalogen compound
Aromatic alcohol
Alkyl halide
Alkyl fluoride
Carbonyl group
Hydrocarbon derivative
Alcohol
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organochloride
Organofluoride
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0248696)

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	2	ALOGPS
logP	1.92	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	12.27	ChemAxon
pKa (Strongest Basic)	6.49	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	126.48 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	119.16 m³·mol⁻¹	ChemAxon
Polarizability	47.97 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	206.644	30932474
DeepCCS	[M-H]-	204.249	30932474
DeepCCS	[M-2H]-	237.132	30932474
DeepCCS	[M+Na]+	212.662	30932474
AllCCS	[M+H]+	208.5	32859911
AllCCS	[M+H-H2O]+	206.7	32859911
AllCCS	[M+NH4]+	210.1	32859911
AllCCS	[M+Na]+	210.6	32859911
AllCCS	[M-H]-	205.5	32859911
AllCCS	[M+Na-2H]-	206.4	32859911
AllCCS	[M+HCOO]-	207.6	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Atecegatran metoxil,1TMS,isomer #1	CON=C(N)C1=CC=C(CNC(=O)C2CCN2C(=O)C(O[Si](C)(C)C)C2=CC(Cl)=CC(OC(F)F)=C2)C=C1	3631.8	Semi standard non polar	33892256
Atecegatran metoxil,1TMS,isomer #1	CON=C(N)C1=CC=C(CNC(=O)C2CCN2C(=O)C(O[Si](C)(C)C)C2=CC(Cl)=CC(OC(F)F)=C2)C=C1	3246.0	Standard non polar	33892256
Atecegatran metoxil,1TMS,isomer #1	CON=C(N)C1=CC=C(CNC(=O)C2CCN2C(=O)C(O[Si](C)(C)C)C2=CC(Cl)=CC(OC(F)F)=C2)C=C1	5674.1	Standard polar	33892256
Atecegatran metoxil,1TMS,isomer #2	CON=C(N[Si](C)(C)C)C1=CC=C(CNC(=O)C2CCN2C(=O)C(O)C2=CC(Cl)=CC(OC(F)F)=C2)C=C1	3732.5	Semi standard non polar	33892256
Atecegatran metoxil,1TMS,isomer #2	CON=C(N[Si](C)(C)C)C1=CC=C(CNC(=O)C2CCN2C(=O)C(O)C2=CC(Cl)=CC(OC(F)F)=C2)C=C1	3365.7	Standard non polar	33892256
Atecegatran metoxil,1TMS,isomer #2	CON=C(N[Si](C)(C)C)C1=CC=C(CNC(=O)C2CCN2C(=O)C(O)C2=CC(Cl)=CC(OC(F)F)=C2)C=C1	5504.0	Standard polar	33892256
Atecegatran metoxil,1TMS,isomer #3	CON=C(N)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(O)C2=CC(Cl)=CC(OC(F)F)=C2)[Si](C)(C)C)C=C1	3590.6	Semi standard non polar	33892256
Atecegatran metoxil,1TMS,isomer #3	CON=C(N)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(O)C2=CC(Cl)=CC(OC(F)F)=C2)[Si](C)(C)C)C=C1	3312.2	Standard non polar	33892256
Atecegatran metoxil,1TMS,isomer #3	CON=C(N)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(O)C2=CC(Cl)=CC(OC(F)F)=C2)[Si](C)(C)C)C=C1	5720.1	Standard polar	33892256
Atecegatran metoxil,2TMS,isomer #1	CON=C(N[Si](C)(C)C)C1=CC=C(CNC(=O)C2CCN2C(=O)C(O[Si](C)(C)C)C2=CC(Cl)=CC(OC(F)F)=C2)C=C1	3658.3	Semi standard non polar	33892256
Atecegatran metoxil,2TMS,isomer #1	CON=C(N[Si](C)(C)C)C1=CC=C(CNC(=O)C2CCN2C(=O)C(O[Si](C)(C)C)C2=CC(Cl)=CC(OC(F)F)=C2)C=C1	3304.8	Standard non polar	33892256
Atecegatran metoxil,2TMS,isomer #1	CON=C(N[Si](C)(C)C)C1=CC=C(CNC(=O)C2CCN2C(=O)C(O[Si](C)(C)C)C2=CC(Cl)=CC(OC(F)F)=C2)C=C1	4939.9	Standard polar	33892256
Atecegatran metoxil,2TMS,isomer #2	CON=C(N)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(O[Si](C)(C)C)C2=CC(Cl)=CC(OC(F)F)=C2)[Si](C)(C)C)C=C1	3526.8	Semi standard non polar	33892256
Atecegatran metoxil,2TMS,isomer #2	CON=C(N)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(O[Si](C)(C)C)C2=CC(Cl)=CC(OC(F)F)=C2)[Si](C)(C)C)C=C1	3253.8	Standard non polar	33892256
Atecegatran metoxil,2TMS,isomer #2	CON=C(N)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(O[Si](C)(C)C)C2=CC(Cl)=CC(OC(F)F)=C2)[Si](C)(C)C)C=C1	5238.6	Standard polar	33892256
Atecegatran metoxil,2TMS,isomer #3	CON=C(C1=CC=C(CNC(=O)C2CCN2C(=O)C(O)C2=CC(Cl)=CC(OC(F)F)=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3686.0	Semi standard non polar	33892256
Atecegatran metoxil,2TMS,isomer #3	CON=C(C1=CC=C(CNC(=O)C2CCN2C(=O)C(O)C2=CC(Cl)=CC(OC(F)F)=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3430.7	Standard non polar	33892256
Atecegatran metoxil,2TMS,isomer #3	CON=C(C1=CC=C(CNC(=O)C2CCN2C(=O)C(O)C2=CC(Cl)=CC(OC(F)F)=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C	5064.6	Standard polar	33892256
Atecegatran metoxil,2TMS,isomer #4	CON=C(N[Si](C)(C)C)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(O)C2=CC(Cl)=CC(OC(F)F)=C2)[Si](C)(C)C)C=C1	3616.3	Semi standard non polar	33892256
Atecegatran metoxil,2TMS,isomer #4	CON=C(N[Si](C)(C)C)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(O)C2=CC(Cl)=CC(OC(F)F)=C2)[Si](C)(C)C)C=C1	3334.8	Standard non polar	33892256
Atecegatran metoxil,2TMS,isomer #4	CON=C(N[Si](C)(C)C)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(O)C2=CC(Cl)=CC(OC(F)F)=C2)[Si](C)(C)C)C=C1	4949.1	Standard polar	33892256
Atecegatran metoxil,3TMS,isomer #1	CON=C(C1=CC=C(CNC(=O)C2CCN2C(=O)C(O[Si](C)(C)C)C2=CC(Cl)=CC(OC(F)F)=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3651.1	Semi standard non polar	33892256
Atecegatran metoxil,3TMS,isomer #1	CON=C(C1=CC=C(CNC(=O)C2CCN2C(=O)C(O[Si](C)(C)C)C2=CC(Cl)=CC(OC(F)F)=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3361.9	Standard non polar	33892256
Atecegatran metoxil,3TMS,isomer #1	CON=C(C1=CC=C(CNC(=O)C2CCN2C(=O)C(O[Si](C)(C)C)C2=CC(Cl)=CC(OC(F)F)=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4608.8	Standard polar	33892256
Atecegatran metoxil,3TMS,isomer #2	CON=C(N[Si](C)(C)C)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(O[Si](C)(C)C)C2=CC(Cl)=CC(OC(F)F)=C2)[Si](C)(C)C)C=C1	3567.6	Semi standard non polar	33892256
Atecegatran metoxil,3TMS,isomer #2	CON=C(N[Si](C)(C)C)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(O[Si](C)(C)C)C2=CC(Cl)=CC(OC(F)F)=C2)[Si](C)(C)C)C=C1	3290.3	Standard non polar	33892256
Atecegatran metoxil,3TMS,isomer #2	CON=C(N[Si](C)(C)C)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(O[Si](C)(C)C)C2=CC(Cl)=CC(OC(F)F)=C2)[Si](C)(C)C)C=C1	4478.3	Standard polar	33892256
Atecegatran metoxil,3TMS,isomer #3	CON=C(C1=CC=C(CN(C(=O)C2CCN2C(=O)C(O)C2=CC(Cl)=CC(OC(F)F)=C2)[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3584.1	Semi standard non polar	33892256
Atecegatran metoxil,3TMS,isomer #3	CON=C(C1=CC=C(CN(C(=O)C2CCN2C(=O)C(O)C2=CC(Cl)=CC(OC(F)F)=C2)[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3421.9	Standard non polar	33892256
Atecegatran metoxil,3TMS,isomer #3	CON=C(C1=CC=C(CN(C(=O)C2CCN2C(=O)C(O)C2=CC(Cl)=CC(OC(F)F)=C2)[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4619.4	Standard polar	33892256
Atecegatran metoxil,4TMS,isomer #1	CON=C(C1=CC=C(CN(C(=O)C2CCN2C(=O)C(O[Si](C)(C)C)C2=CC(Cl)=CC(OC(F)F)=C2)[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3587.1	Semi standard non polar	33892256
Atecegatran metoxil,4TMS,isomer #1	CON=C(C1=CC=C(CN(C(=O)C2CCN2C(=O)C(O[Si](C)(C)C)C2=CC(Cl)=CC(OC(F)F)=C2)[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3370.4	Standard non polar	33892256
Atecegatran metoxil,4TMS,isomer #1	CON=C(C1=CC=C(CN(C(=O)C2CCN2C(=O)C(O[Si](C)(C)C)C2=CC(Cl)=CC(OC(F)F)=C2)[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4209.3	Standard polar	33892256
Atecegatran metoxil,1TBDMS,isomer #1	CON=C(N)C1=CC=C(CNC(=O)C2CCN2C(=O)C(O[Si](C)(C)C(C)(C)C)C2=CC(Cl)=CC(OC(F)F)=C2)C=C1	3866.8	Semi standard non polar	33892256
Atecegatran metoxil,1TBDMS,isomer #1	CON=C(N)C1=CC=C(CNC(=O)C2CCN2C(=O)C(O[Si](C)(C)C(C)(C)C)C2=CC(Cl)=CC(OC(F)F)=C2)C=C1	3466.7	Standard non polar	33892256
Atecegatran metoxil,1TBDMS,isomer #1	CON=C(N)C1=CC=C(CNC(=O)C2CCN2C(=O)C(O[Si](C)(C)C(C)(C)C)C2=CC(Cl)=CC(OC(F)F)=C2)C=C1	5649.3	Standard polar	33892256
Atecegatran metoxil,1TBDMS,isomer #2	CON=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(CNC(=O)C2CCN2C(=O)C(O)C2=CC(Cl)=CC(OC(F)F)=C2)C=C1	3903.6	Semi standard non polar	33892256
Atecegatran metoxil,1TBDMS,isomer #2	CON=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(CNC(=O)C2CCN2C(=O)C(O)C2=CC(Cl)=CC(OC(F)F)=C2)C=C1	3555.4	Standard non polar	33892256
Atecegatran metoxil,1TBDMS,isomer #2	CON=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(CNC(=O)C2CCN2C(=O)C(O)C2=CC(Cl)=CC(OC(F)F)=C2)C=C1	5362.6	Standard polar	33892256
Atecegatran metoxil,1TBDMS,isomer #3	CON=C(N)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(O)C2=CC(Cl)=CC(OC(F)F)=C2)[Si](C)(C)C(C)(C)C)C=C1	3828.2	Semi standard non polar	33892256
Atecegatran metoxil,1TBDMS,isomer #3	CON=C(N)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(O)C2=CC(Cl)=CC(OC(F)F)=C2)[Si](C)(C)C(C)(C)C)C=C1	3494.6	Standard non polar	33892256
Atecegatran metoxil,1TBDMS,isomer #3	CON=C(N)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(O)C2=CC(Cl)=CC(OC(F)F)=C2)[Si](C)(C)C(C)(C)C)C=C1	5663.5	Standard polar	33892256
Atecegatran metoxil,2TBDMS,isomer #1	CON=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(CNC(=O)C2CCN2C(=O)C(O[Si](C)(C)C(C)(C)C)C2=CC(Cl)=CC(OC(F)F)=C2)C=C1	4015.6	Semi standard non polar	33892256
Atecegatran metoxil,2TBDMS,isomer #1	CON=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(CNC(=O)C2CCN2C(=O)C(O[Si](C)(C)C(C)(C)C)C2=CC(Cl)=CC(OC(F)F)=C2)C=C1	3670.4	Standard non polar	33892256
Atecegatran metoxil,2TBDMS,isomer #1	CON=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(CNC(=O)C2CCN2C(=O)C(O[Si](C)(C)C(C)(C)C)C2=CC(Cl)=CC(OC(F)F)=C2)C=C1	4914.4	Standard polar	33892256
Atecegatran metoxil,2TBDMS,isomer #2	CON=C(N)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(O[Si](C)(C)C(C)(C)C)C2=CC(Cl)=CC(OC(F)F)=C2)[Si](C)(C)C(C)(C)C)C=C1	3957.9	Semi standard non polar	33892256
Atecegatran metoxil,2TBDMS,isomer #2	CON=C(N)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(O[Si](C)(C)C(C)(C)C)C2=CC(Cl)=CC(OC(F)F)=C2)[Si](C)(C)C(C)(C)C)C=C1	3623.0	Standard non polar	33892256
Atecegatran metoxil,2TBDMS,isomer #2	CON=C(N)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(O[Si](C)(C)C(C)(C)C)C2=CC(Cl)=CC(OC(F)F)=C2)[Si](C)(C)C(C)(C)C)C=C1	5243.4	Standard polar	33892256
Atecegatran metoxil,2TBDMS,isomer #3	CON=C(C1=CC=C(CNC(=O)C2CCN2C(=O)C(O)C2=CC(Cl)=CC(OC(F)F)=C2)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4047.6	Semi standard non polar	33892256
Atecegatran metoxil,2TBDMS,isomer #3	CON=C(C1=CC=C(CNC(=O)C2CCN2C(=O)C(O)C2=CC(Cl)=CC(OC(F)F)=C2)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3777.1	Standard non polar	33892256
Atecegatran metoxil,2TBDMS,isomer #3	CON=C(C1=CC=C(CNC(=O)C2CCN2C(=O)C(O)C2=CC(Cl)=CC(OC(F)F)=C2)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4942.6	Standard polar	33892256
Atecegatran metoxil,2TBDMS,isomer #4	CON=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(O)C2=CC(Cl)=CC(OC(F)F)=C2)[Si](C)(C)C(C)(C)C)C=C1	3972.8	Semi standard non polar	33892256
Atecegatran metoxil,2TBDMS,isomer #4	CON=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(O)C2=CC(Cl)=CC(OC(F)F)=C2)[Si](C)(C)C(C)(C)C)C=C1	3684.6	Standard non polar	33892256
Atecegatran metoxil,2TBDMS,isomer #4	CON=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(O)C2=CC(Cl)=CC(OC(F)F)=C2)[Si](C)(C)C(C)(C)C)C=C1	4918.1	Standard polar	33892256
Atecegatran metoxil,3TBDMS,isomer #1	CON=C(C1=CC=C(CNC(=O)C2CCN2C(=O)C(O[Si](C)(C)C(C)(C)C)C2=CC(Cl)=CC(OC(F)F)=C2)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4174.5	Semi standard non polar	33892256
Atecegatran metoxil,3TBDMS,isomer #1	CON=C(C1=CC=C(CNC(=O)C2CCN2C(=O)C(O[Si](C)(C)C(C)(C)C)C2=CC(Cl)=CC(OC(F)F)=C2)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3882.1	Standard non polar	33892256
Atecegatran metoxil,3TBDMS,isomer #1	CON=C(C1=CC=C(CNC(=O)C2CCN2C(=O)C(O[Si](C)(C)C(C)(C)C)C2=CC(Cl)=CC(OC(F)F)=C2)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4616.4	Standard polar	33892256
Atecegatran metoxil,3TBDMS,isomer #2	CON=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(O[Si](C)(C)C(C)(C)C)C2=CC(Cl)=CC(OC(F)F)=C2)[Si](C)(C)C(C)(C)C)C=C1	4101.1	Semi standard non polar	33892256
Atecegatran metoxil,3TBDMS,isomer #2	CON=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(O[Si](C)(C)C(C)(C)C)C2=CC(Cl)=CC(OC(F)F)=C2)[Si](C)(C)C(C)(C)C)C=C1	3812.6	Standard non polar	33892256
Atecegatran metoxil,3TBDMS,isomer #2	CON=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(O[Si](C)(C)C(C)(C)C)C2=CC(Cl)=CC(OC(F)F)=C2)[Si](C)(C)C(C)(C)C)C=C1	4571.7	Standard polar	33892256
Atecegatran metoxil,3TBDMS,isomer #3	CON=C(C1=CC=C(CN(C(=O)C2CCN2C(=O)C(O)C2=CC(Cl)=CC(OC(F)F)=C2)[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4118.6	Semi standard non polar	33892256
Atecegatran metoxil,3TBDMS,isomer #3	CON=C(C1=CC=C(CN(C(=O)C2CCN2C(=O)C(O)C2=CC(Cl)=CC(OC(F)F)=C2)[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3918.1	Standard non polar	33892256
Atecegatran metoxil,3TBDMS,isomer #3	CON=C(C1=CC=C(CN(C(=O)C2CCN2C(=O)C(O)C2=CC(Cl)=CC(OC(F)F)=C2)[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4621.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Atecegatran metoxil GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-1090000000-651e3aaac732d7b810fa	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Atecegatran metoxil GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Atecegatran metoxil 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 - Atecegatran metoxil 10V, Positive-QTOF	splash10-000b-0090600000-5c31fd3c9d164bcb6b98	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Atecegatran metoxil 20V, Positive-QTOF	splash10-0535-0190400000-c35acc805c476d83db47	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Atecegatran metoxil 40V, Positive-QTOF	splash10-0159-0970100000-a108881e947ab03f748f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Atecegatran metoxil 10V, Negative-QTOF	splash10-0007-0320900000-41f4cf9e2577f6c26660	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Atecegatran metoxil 20V, Negative-QTOF	splash10-000f-1392700000-5890e7941caa271f7232	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Atecegatran metoxil 40V, Negative-QTOF	splash10-001r-3490200000-4d3ddefda817ee01bc7c	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

8360710

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10185208

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Atecegatran metoxil (HMDB0248696)

MOL for HMDB0248696 (Atecegatran metoxil)

3D MOL for HMDB0248696 (Atecegatran metoxil)

3D SDF for HMDB0248696 (Atecegatran metoxil)

3D-SDF for HMDB0248696 (Atecegatran metoxil)

PDB for HMDB0248696 (Atecegatran metoxil)

3D PDB for HMDB0248696 (Atecegatran metoxil)

SMILES for HMDB0248696 (Atecegatran metoxil)

INCHI for HMDB0248696 (Atecegatran metoxil)

Structure for HMDB0248696 (Atecegatran metoxil)

3D Structure for HMDB0248696 (Atecegatran metoxil)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra