Hmdb loader

Showing metabocard for Melagatran (HMDB0254416)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 13:43:17 UTC
Update Date2021-09-26 23:08:23 UTC
HMDB IDHMDB0254416
Secondary Accession NumbersNone
Metabolite Identification
Common NameMelagatran
DescriptionMelagatran belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review a significant number of articles have been published on Melagatran. This compound has been identified in human blood as reported by (PMID: 31557052 ). Melagatran is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Melagatran 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0254416 (Melagatran)


  Mrv1652309112115432D          

 31 33  0  0  0  0            999 V2000
   -2.0550   -0.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2300   -0.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8175   -1.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2300   -1.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0550   -1.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4675   -1.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8175   -2.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2300   -3.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0550   -3.1614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8175   -3.8758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0206   -4.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2341   -4.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0310   -4.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7455   -5.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7455   -5.9102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4599   -4.6727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1744   -5.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1744   -5.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4599   -6.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4599   -7.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1744   -7.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8889   -7.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8889   -6.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1744   -8.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4599   -8.7977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8889   -8.7977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0075   -2.4469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4200   -3.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450   -3.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6575   -3.8758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6575   -2.4469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  7 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
Download

3D MOL for HMDB0254416 (Melagatran)

HMDB0254416
     RDKit          3D
Melagatran
 62 64  0  0  0  0  0  0  0  0999 V2000
    8.9875   -1.6117   -0.3002 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1035   -1.0674    0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3994   -0.7377    1.7800 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7895   -0.7886   -0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7861   -0.1979    0.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5538    0.0519    0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2369   -0.2570   -1.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8749    0.0366   -1.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0452    0.3862   -0.6145 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5500   -0.6269    0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8527   -1.8312   -0.0376 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7391   -0.3450    1.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1361   -1.5463    2.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8332   -0.4159    2.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6546    0.0793    1.2279 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3829    0.6850    0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6913    0.9907   -0.8685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7958    1.0430    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1301    2.3544   -0.2846 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7935    2.8147   -1.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5470    2.1730   -2.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4333    1.3152   -2.5173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2443    2.5514   -4.0058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7509    0.4752    1.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0936    1.0587    0.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1760    0.2551    0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1262   -1.2282    0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7247   -1.6505    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7796   -1.0363    1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2367   -0.8410   -1.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4862   -1.0993   -1.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9285   -1.8087    0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7423    0.2472    1.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3185   -1.3563    2.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0568    0.0324    1.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7814    0.5081    0.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4562   -0.8246   -2.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9552    0.9080   -2.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8858    1.4116   -0.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2776    0.3087    2.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4205   -2.2213    1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7498   -1.9442    2.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2370    0.1778    3.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7787   -0.7611    2.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1215    0.4093   -0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1170    3.0661    0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0873    3.9213   -1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7294    2.7184   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0516    1.8177   -4.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3936    0.7692    2.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0127    2.0005    0.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4576    1.4727    1.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3111    0.3745   -0.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1639    0.5964    0.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2856   -1.4656    1.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8588   -1.7215   -0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5886   -1.3814   -0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6575   -2.7611    0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7676   -1.4332    0.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0028   -1.3971    2.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0079   -1.0920   -3.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -1.5611   -2.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 18 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  7 30  1  0
 30 31  2  0
 31  4  1  0
 15 12  1  0
 29 24  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  5 35  1  0
  6 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 25 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
 27 56  1  0
 28 57  1  0
 28 58  1  0
 29 59  1  0
 29 60  1  0
 30 61  1  0
 31 62  1  0
M  END
Download

3D SDF for HMDB0254416 (Melagatran)


  Mrv1652309112115432D          

 31 33  0  0  0  0            999 V2000
   -2.0550   -0.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2300   -0.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8175   -1.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2300   -1.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0550   -1.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4675   -1.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8175   -2.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2300   -3.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0550   -3.1614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8175   -3.8758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0206   -4.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2341   -4.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0310   -4.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7455   -5.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7455   -5.9102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4599   -4.6727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1744   -5.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1744   -5.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4599   -6.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4599   -7.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1744   -7.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8889   -7.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8889   -6.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1744   -8.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4599   -8.7977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8889   -8.7977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0075   -2.4469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4200   -3.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450   -3.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6575   -3.8758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6575   -2.4469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  7 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254416

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=N)C1=CC=C(CNC(=O)C2CCN2C(=O)C(NCC(O)=O)C2CCCCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H31N5O4/c23-20(24)16-8-6-14(7-9-16)12-26-21(30)17-10-11-27(17)22(31)19(25-13-18(28)29)15-4-2-1-3-5-15/h6-9,15,17,19,25H,1-5,10-13H2,(H3,23,24)(H,26,30)(H,28,29)

> <INCHI_KEY>
DKWNMCUOEDMMIN-UHFFFAOYSA-N

> <FORMULA>
C22H31N5O4

> <MOLECULAR_WEIGHT>
429.521

> <EXACT_MASS>
429.237604498

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
47.08815154971007

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[2-(2-{[(4-carbamimidoylphenyl)methyl]carbamoyl}azetidin-1-yl)-1-cyclohexyl-2-oxoethyl]amino}acetic acid

> <ALOGPS_LOGP>
-0.51

> <JCHEM_LOGP>
-1.2909625764159367

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.354823812885822

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.199211575516977

> <JCHEM_PKA_STRONGEST_BASIC>
11.483674261136965

> <JCHEM_POLAR_SURFACE_AREA>
148.60999999999999

> <JCHEM_REFRACTIVITY>
125.69879999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[2-(2-{[(4-carbamimidoylphenyl)methyl]carbamoyl}azetidin-1-yl)-1-cyclohexyl-2-oxoethyl]amino}acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0254416 (Melagatran)

HMDB0254416
     RDKit          3D
Melagatran
 62 64  0  0  0  0  0  0  0  0999 V2000
    8.9875   -1.6117   -0.3002 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1035   -1.0674    0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3994   -0.7377    1.7800 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7895   -0.7886   -0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7861   -0.1979    0.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5538    0.0519    0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2369   -0.2570   -1.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8749    0.0366   -1.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0452    0.3862   -0.6145 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5500   -0.6269    0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8527   -1.8312   -0.0376 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7391   -0.3450    1.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1361   -1.5463    2.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8332   -0.4159    2.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6546    0.0793    1.2279 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3829    0.6850    0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6913    0.9907   -0.8685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7958    1.0430    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1301    2.3544   -0.2846 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7935    2.8147   -1.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5470    2.1730   -2.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4333    1.3152   -2.5173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2443    2.5514   -4.0058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7509    0.4752    1.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0936    1.0587    0.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1760    0.2551    0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1262   -1.2282    0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7247   -1.6505    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7796   -1.0363    1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2367   -0.8410   -1.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4862   -1.0993   -1.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9285   -1.8087    0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7423    0.2472    1.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3185   -1.3563    2.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0568    0.0324    1.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7814    0.5081    0.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4562   -0.8246   -2.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9552    0.9080   -2.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8858    1.4116   -0.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2776    0.3087    2.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4205   -2.2213    1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7498   -1.9442    2.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2370    0.1778    3.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7787   -0.7611    2.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1215    0.4093   -0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1170    3.0661    0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0873    3.9213   -1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7294    2.7184   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0516    1.8177   -4.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3936    0.7692    2.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0127    2.0005    0.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4576    1.4727    1.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3111    0.3745   -0.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1639    0.5964    0.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2856   -1.4656    1.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8588   -1.7215   -0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5886   -1.3814   -0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6575   -2.7611    0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7676   -1.4332    0.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0028   -1.3971    2.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0079   -1.0920   -3.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -1.5611   -2.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 18 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  7 30  1  0
 30 31  2  0
 31  4  1  0
 15 12  1  0
 29 24  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  5 35  1  0
  6 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 25 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
 27 56  1  0
 28 57  1  0
 28 58  1  0
 29 59  1  0
 29 60  1  0
 30 61  1  0
 31 62  1  0
M  END
Download

PDB for HMDB0254416 (Melagatran)

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      -3.836  -0.566   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.296  -0.566   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.526  -1.900   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.296  -3.234   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.836  -3.234   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.606  -1.900   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.526  -4.568   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.296  -5.901   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.836  -5.901   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      -1.526  -7.235   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -0.038  -7.633   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.437  -9.121   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.925  -8.722   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.258  -9.492   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.258 -11.032   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      -4.592  -8.722   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -5.926  -9.492   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.926 -11.032   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.592 -11.802   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.592 -13.342   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.926 -14.112   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.259 -13.342   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.259 -11.802   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.926 -15.652   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      -4.592 -16.422   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      -7.259 -16.422   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0       0.014  -4.568   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       0.784  -5.901   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.324  -5.901   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.094  -7.235   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       3.094  -4.568   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8   27                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   10   14                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27    7   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END
Download

3D PDB for HMDB0254416 (Melagatran)

COMPND    HMDB0254416
HETATM    1  N1  UNL     1       8.987  -1.612  -0.300  1.00  0.00           N  
HETATM    2  C1  UNL     1       8.103  -1.067   0.440  1.00  0.00           C  
HETATM    3  N2  UNL     1       8.399  -0.738   1.780  1.00  0.00           N  
HETATM    4  C2  UNL     1       6.790  -0.789  -0.109  1.00  0.00           C  
HETATM    5  C3  UNL     1       5.786  -0.198   0.657  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.554   0.052   0.100  1.00  0.00           C  
HETATM    7  C5  UNL     1       4.237  -0.257  -1.216  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.875   0.037  -1.777  1.00  0.00           C  
HETATM    9  N3  UNL     1       2.045   0.386  -0.614  1.00  0.00           N  
HETATM   10  C7  UNL     1       1.550  -0.627   0.242  1.00  0.00           C  
HETATM   11  O1  UNL     1       1.853  -1.831  -0.038  1.00  0.00           O  
HETATM   12  C8  UNL     1       0.739  -0.345   1.392  1.00  0.00           C  
HETATM   13  C9  UNL     1       0.136  -1.546   2.138  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.833  -0.416   2.568  1.00  0.00           C  
HETATM   15  N4  UNL     1      -0.655   0.079   1.228  1.00  0.00           N  
HETATM   16  C11 UNL     1      -1.383   0.685   0.199  1.00  0.00           C  
HETATM   17  O2  UNL     1      -0.691   0.991  -0.869  1.00  0.00           O  
HETATM   18  C12 UNL     1      -2.796   1.043   0.121  1.00  0.00           C  
HETATM   19  N5  UNL     1      -3.130   2.354  -0.285  1.00  0.00           N  
HETATM   20  C13 UNL     1      -2.794   2.815  -1.568  1.00  0.00           C  
HETATM   21  C14 UNL     1      -3.547   2.173  -2.692  1.00  0.00           C  
HETATM   22  O3  UNL     1      -4.433   1.315  -2.517  1.00  0.00           O  
HETATM   23  O4  UNL     1      -3.244   2.551  -4.006  1.00  0.00           O  
HETATM   24  C15 UNL     1      -3.751   0.475   1.109  1.00  0.00           C  
HETATM   25  C16 UNL     1      -5.094   1.059   0.862  1.00  0.00           C  
HETATM   26  C17 UNL     1      -6.176   0.255   0.288  1.00  0.00           C  
HETATM   27  C18 UNL     1      -6.126  -1.228   0.538  1.00  0.00           C  
HETATM   28  C19 UNL     1      -4.725  -1.651   0.102  1.00  0.00           C  
HETATM   29  C20 UNL     1      -3.780  -1.036   1.070  1.00  0.00           C  
HETATM   30  C21 UNL     1       5.237  -0.841  -1.964  1.00  0.00           C  
HETATM   31  C22 UNL     1       6.486  -1.099  -1.416  1.00  0.00           C  
HETATM   32  H1  UNL     1       9.928  -1.809   0.099  1.00  0.00           H  
HETATM   33  H2  UNL     1       8.742   0.247   1.984  1.00  0.00           H  
HETATM   34  H3  UNL     1       8.319  -1.356   2.603  1.00  0.00           H  
HETATM   35  H4  UNL     1       6.057   0.032   1.678  1.00  0.00           H  
HETATM   36  H5  UNL     1       3.781   0.508   0.697  1.00  0.00           H  
HETATM   37  H6  UNL     1       2.456  -0.825  -2.333  1.00  0.00           H  
HETATM   38  H7  UNL     1       2.955   0.908  -2.450  1.00  0.00           H  
HETATM   39  H8  UNL     1       1.886   1.412  -0.485  1.00  0.00           H  
HETATM   40  H9  UNL     1       1.278   0.309   2.149  1.00  0.00           H  
HETATM   41  H10 UNL     1      -0.420  -2.221   1.491  1.00  0.00           H  
HETATM   42  H11 UNL     1       0.750  -1.944   2.941  1.00  0.00           H  
HETATM   43  H12 UNL     1      -0.237   0.178   3.335  1.00  0.00           H  
HETATM   44  H13 UNL     1      -1.779  -0.761   2.925  1.00  0.00           H  
HETATM   45  H14 UNL     1      -3.121   0.409  -0.860  1.00  0.00           H  
HETATM   46  H15 UNL     1      -3.117   3.066   0.462  1.00  0.00           H  
HETATM   47  H16 UNL     1      -3.087   3.921  -1.617  1.00  0.00           H  
HETATM   48  H17 UNL     1      -1.729   2.718  -1.830  1.00  0.00           H  
HETATM   49  H18 UNL     1      -3.052   1.818  -4.669  1.00  0.00           H  
HETATM   50  H19 UNL     1      -3.394   0.769   2.119  1.00  0.00           H  
HETATM   51  H20 UNL     1      -5.013   2.000   0.235  1.00  0.00           H  
HETATM   52  H21 UNL     1      -5.458   1.473   1.849  1.00  0.00           H  
HETATM   53  H22 UNL     1      -6.311   0.374  -0.815  1.00  0.00           H  
HETATM   54  H23 UNL     1      -7.164   0.596   0.735  1.00  0.00           H  
HETATM   55  H24 UNL     1      -6.286  -1.466   1.618  1.00  0.00           H  
HETATM   56  H25 UNL     1      -6.859  -1.722  -0.098  1.00  0.00           H  
HETATM   57  H26 UNL     1      -4.589  -1.381  -0.946  1.00  0.00           H  
HETATM   58  H27 UNL     1      -4.657  -2.761   0.244  1.00  0.00           H  
HETATM   59  H28 UNL     1      -2.768  -1.433   0.809  1.00  0.00           H  
HETATM   60  H29 UNL     1      -4.003  -1.397   2.081  1.00  0.00           H  
HETATM   61  H30 UNL     1       5.008  -1.092  -3.003  1.00  0.00           H  
HETATM   62  H31 UNL     1       7.262  -1.561  -2.022  1.00  0.00           H  
CONECT    1    2    2   32
CONECT    2    3    4
CONECT    3   33   34
CONECT    4    5    5   31
CONECT    5    6   35
CONECT    6    7    7   36
CONECT    7    8   30
CONECT    8    9   37   38
CONECT    9   10   39
CONECT   10   11   11   12
CONECT   12   13   15   40
CONECT   13   14   41   42
CONECT   14   15   43   44
CONECT   15   16
CONECT   16   17   17   18
CONECT   18   19   24   45
CONECT   19   20   46
CONECT   20   21   47   48
CONECT   21   22   22   23
CONECT   23   49
CONECT   24   25   29   50
CONECT   25   26   51   52
CONECT   26   27   53   54
CONECT   27   28   55   56
CONECT   28   29   57   58
CONECT   29   59   60
CONECT   30   31   31   61
CONECT   31   62
END
Download

SMILES for HMDB0254416 (Melagatran)

NC(=N)C1=CC=C(CNC(=O)C2CCN2C(=O)C(NCC(O)=O)C2CCCCC2)C=C1
Download

INCHI for HMDB0254416 (Melagatran)

InChI=1S/C22H31N5O4/c23-20(24)16-8-6-14(7-9-16)12-26-21(30)17-10-11-27(17)22(31)19(25-13-18(28)29)15-4-2-1-3-5-15/h6-9,15,17,19,25H,1-5,10-13H2,(H3,23,24)(H,26,30)(H,28,29)
Download
View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC22H31N5O4
Average Molecular Weight429.521
Monoisotopic Molecular Weight429.237604498
IUPAC Name2-{[2-(2-{[(4-carbamimidoylphenyl)methyl]carbamoyl}azetidin-1-yl)-1-cyclohexyl-2-oxoethyl]amino}acetic acid
Traditional Name{[2-(2-{[(4-carbamimidoylphenyl)methyl]carbamoyl}azetidin-1-yl)-1-cyclohexyl-2-oxoethyl]amino}acetic acid
CAS Registry NumberNot Available
SMILES
NC(=N)C1=CC=C(CNC(=O)C2CCN2C(=O)C(NCC(O)=O)C2CCCCC2)C=C1
InChI Identifier
InChI=1S/C22H31N5O4/c23-20(24)16-8-6-14(7-9-16)12-26-21(30)17-10-11-27(17)22(31)19(25-13-18(28)29)15-4-2-1-3-5-15/h6-9,15,17,19,25H,1-5,10-13H2,(H3,23,24)(H,26,30)(H,28,29)
InChI KeyDKWNMCUOEDMMIN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentDipeptides
Alternative Parents
Substituents
  • Alpha-dipeptide
  • Alpha-amino acid amide
  • Alpha-amino acid
  • Alpha-amino acid or derivatives
  • Monocyclic benzene moiety
  • Benzenoid
  • Tertiary carboxylic acid amide
  • Amino acid or derivatives
  • Amino acid
  • Azetidine
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Amidine
  • Azacycle
  • Carboxylic acid amidine
  • Organoheterocyclic compound
  • Carboxylic acid
  • Secondary aliphatic amine
  • Monocarboxylic acid or derivatives
  • Secondary amine
  • Carboximidamide
  • Carbonyl group
  • Organopnictogen compound
  • Organic nitrogen compound
  • Amine
  • Organic oxide
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.51ALOGPS
logP-1.3ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)3.2ChemAxon
pKa (Strongest Basic)11.48ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area148.61 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity125.7 m³·mol⁻¹ChemAxon
Polarizability47.09 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+202.61130932474
DeepCCS[M-H]-200.25330932474
DeepCCS[M-2H]-234.25930932474
DeepCCS[M+Na]+209.48830932474
AllCCS[M+H]+199.832859911
AllCCS[M+H-H2O]+197.832859911
AllCCS[M+NH4]+201.632859911
AllCCS[M+Na]+202.132859911
AllCCS[M-H]-196.832859911
AllCCS[M+Na-2H]-197.532859911
AllCCS[M+HCOO]-198.432859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20229.9744 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20226.16 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid880.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid178.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid134.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid170.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid87.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid289.6 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid326.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)1058.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid694.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid190.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid765.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid182.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid252.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate451.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA546.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water198.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
MelagatranNC(=N)C1=CC=C(CNC(=O)C2CCN2C(=O)C(NCC(O)=O)C2CCCCC2)C=C14089.0Standard polar33892256
MelagatranNC(=N)C1=CC=C(CNC(=O)C2CCN2C(=O)C(NCC(O)=O)C2CCCCC2)C=C13566.0Standard non polar33892256
MelagatranNC(=N)C1=CC=C(CNC(=O)C2CCN2C(=O)C(NCC(O)=O)C2CCCCC2)C=C14155.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Melagatran,2TMS,isomer #1C[Si](C)(C)NC(=N)C1=CC=C(CNC(=O)C2CCN2C(=O)C(NCC(=O)O[Si](C)(C)C)C2CCCCC2)C=C14035.9Semi standard non polar33892256
Melagatran,2TMS,isomer #1C[Si](C)(C)NC(=N)C1=CC=C(CNC(=O)C2CCN2C(=O)C(NCC(=O)O[Si](C)(C)C)C2CCCCC2)C=C13593.6Standard non polar33892256
Melagatran,2TMS,isomer #1C[Si](C)(C)NC(=N)C1=CC=C(CNC(=O)C2CCN2C(=O)C(NCC(=O)O[Si](C)(C)C)C2CCCCC2)C=C15563.1Standard polar33892256
Melagatran,2TMS,isomer #10C[Si](C)(C)N=C(N)C1=CC=C(CNC(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O)[Si](C)(C)C)C=C13960.5Semi standard non polar33892256
Melagatran,2TMS,isomer #10C[Si](C)(C)N=C(N)C1=CC=C(CNC(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O)[Si](C)(C)C)C=C13521.7Standard non polar33892256
Melagatran,2TMS,isomer #10C[Si](C)(C)N=C(N)C1=CC=C(CNC(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O)[Si](C)(C)C)C=C15936.2Standard polar33892256
Melagatran,2TMS,isomer #11C[Si](C)(C)N(CC1=CC=C(C(=N)N)C=C1)C(=O)C1CCN1C(=O)C(C1CCCCC1)N(CC(=O)O)[Si](C)(C)C3876.9Semi standard non polar33892256
Melagatran,2TMS,isomer #11C[Si](C)(C)N(CC1=CC=C(C(=N)N)C=C1)C(=O)C1CCN1C(=O)C(C1CCCCC1)N(CC(=O)O)[Si](C)(C)C3405.2Standard non polar33892256
Melagatran,2TMS,isomer #11C[Si](C)(C)N(CC1=CC=C(C(=N)N)C=C1)C(=O)C1CCN1C(=O)C(C1CCCCC1)N(CC(=O)O)[Si](C)(C)C5698.1Standard polar33892256
Melagatran,2TMS,isomer #2C[Si](C)(C)OC(=O)CN(C(C(=O)N1CCC1C(=O)NCC1=CC=C(C(=N)N)C=C1)C1CCCCC1)[Si](C)(C)C3887.2Semi standard non polar33892256
Melagatran,2TMS,isomer #2C[Si](C)(C)OC(=O)CN(C(C(=O)N1CCC1C(=O)NCC1=CC=C(C(=N)N)C=C1)C1CCCCC1)[Si](C)(C)C3415.7Standard non polar33892256
Melagatran,2TMS,isomer #2C[Si](C)(C)OC(=O)CN(C(C(=O)N1CCC1C(=O)NCC1=CC=C(C(=N)N)C=C1)C1CCCCC1)[Si](C)(C)C5851.2Standard polar33892256
Melagatran,2TMS,isomer #3C[Si](C)(C)OC(=O)CNC(C(=O)N1CCC1C(=O)N(CC1=CC=C(C(=N)N)C=C1)[Si](C)(C)C)C1CCCCC13805.2Semi standard non polar33892256
Melagatran,2TMS,isomer #3C[Si](C)(C)OC(=O)CNC(C(=O)N1CCC1C(=O)N(CC1=CC=C(C(=N)N)C=C1)[Si](C)(C)C)C1CCCCC13413.5Standard non polar33892256
Melagatran,2TMS,isomer #3C[Si](C)(C)OC(=O)CNC(C(=O)N1CCC1C(=O)N(CC1=CC=C(C(=N)N)C=C1)[Si](C)(C)C)C1CCCCC15742.1Standard polar33892256
Melagatran,2TMS,isomer #4C[Si](C)(C)N=C(N)C1=CC=C(CNC(=O)C2CCN2C(=O)C(NCC(=O)O[Si](C)(C)C)C2CCCCC2)C=C13903.5Semi standard non polar33892256
Melagatran,2TMS,isomer #4C[Si](C)(C)N=C(N)C1=CC=C(CNC(=O)C2CCN2C(=O)C(NCC(=O)O[Si](C)(C)C)C2CCCCC2)C=C13539.0Standard non polar33892256
Melagatran,2TMS,isomer #4C[Si](C)(C)N=C(N)C1=CC=C(CNC(=O)C2CCN2C(=O)C(NCC(=O)O[Si](C)(C)C)C2CCCCC2)C=C15966.5Standard polar33892256
Melagatran,2TMS,isomer #5C[Si](C)(C)N(C(=N)C1=CC=C(CNC(=O)C2CCN2C(=O)C(NCC(=O)O)C2CCCCC2)C=C1)[Si](C)(C)C4197.2Semi standard non polar33892256
Melagatran,2TMS,isomer #5C[Si](C)(C)N(C(=N)C1=CC=C(CNC(=O)C2CCN2C(=O)C(NCC(=O)O)C2CCCCC2)C=C1)[Si](C)(C)C3658.6Standard non polar33892256
Melagatran,2TMS,isomer #5C[Si](C)(C)N(C(=N)C1=CC=C(CNC(=O)C2CCN2C(=O)C(NCC(=O)O)C2CCCCC2)C=C1)[Si](C)(C)C5713.8Standard polar33892256
Melagatran,2TMS,isomer #6C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(CNC(=O)C2CCN2C(=O)C(NCC(=O)O)C2CCCCC2)C=C14057.7Semi standard non polar33892256
Melagatran,2TMS,isomer #6C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(CNC(=O)C2CCN2C(=O)C(NCC(=O)O)C2CCCCC2)C=C13612.3Standard non polar33892256
Melagatran,2TMS,isomer #6C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(CNC(=O)C2CCN2C(=O)C(NCC(=O)O)C2CCCCC2)C=C15659.7Standard polar33892256
Melagatran,2TMS,isomer #7C[Si](C)(C)NC(=N)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(NCC(=O)O)C2CCCCC2)[Si](C)(C)C)C=C14019.9Semi standard non polar33892256
Melagatran,2TMS,isomer #7C[Si](C)(C)NC(=N)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(NCC(=O)O)C2CCCCC2)[Si](C)(C)C)C=C13529.5Standard non polar33892256
Melagatran,2TMS,isomer #7C[Si](C)(C)NC(=N)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(NCC(=O)O)C2CCCCC2)[Si](C)(C)C)C=C15469.3Standard polar33892256
Melagatran,2TMS,isomer #8C[Si](C)(C)NC(=N)C1=CC=C(CNC(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O)[Si](C)(C)C)C=C14074.6Semi standard non polar33892256
Melagatran,2TMS,isomer #8C[Si](C)(C)NC(=N)C1=CC=C(CNC(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O)[Si](C)(C)C)C=C13543.2Standard non polar33892256
Melagatran,2TMS,isomer #8C[Si](C)(C)NC(=N)C1=CC=C(CNC(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O)[Si](C)(C)C)C=C15562.1Standard polar33892256
Melagatran,2TMS,isomer #9C[Si](C)(C)N=C(N)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(NCC(=O)O)C2CCCCC2)[Si](C)(C)C)C=C13881.8Semi standard non polar33892256
Melagatran,2TMS,isomer #9C[Si](C)(C)N=C(N)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(NCC(=O)O)C2CCCCC2)[Si](C)(C)C)C=C13484.8Standard non polar33892256
Melagatran,2TMS,isomer #9C[Si](C)(C)N=C(N)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(NCC(=O)O)C2CCCCC2)[Si](C)(C)C)C=C15877.4Standard polar33892256
Melagatran,3TMS,isomer #1C[Si](C)(C)OC(=O)CNC(C(=O)N1CCC1C(=O)NCC1=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C1)C1CCCCC14025.8Semi standard non polar33892256
Melagatran,3TMS,isomer #1C[Si](C)(C)OC(=O)CNC(C(=O)N1CCC1C(=O)NCC1=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C1)C1CCCCC13690.5Standard non polar33892256
Melagatran,3TMS,isomer #1C[Si](C)(C)OC(=O)CNC(C(=O)N1CCC1C(=O)NCC1=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C1)C1CCCCC15336.6Standard polar33892256
Melagatran,3TMS,isomer #10C[Si](C)(C)N(CC(=O)O)C(C(=O)N1CCC1C(=O)NCC1=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C1)C1CCCCC14068.0Semi standard non polar33892256
Melagatran,3TMS,isomer #10C[Si](C)(C)N(CC(=O)O)C(C(=O)N1CCC1C(=O)NCC1=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C1)C1CCCCC13653.9Standard non polar33892256
Melagatran,3TMS,isomer #10C[Si](C)(C)N(CC(=O)O)C(C(=O)N1CCC1C(=O)NCC1=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C1)C1CCCCC15345.5Standard polar33892256
Melagatran,3TMS,isomer #11C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(NCC(=O)O)C2CCCCC2)[Si](C)(C)C)C=C13902.6Semi standard non polar33892256
Melagatran,3TMS,isomer #11C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(NCC(=O)O)C2CCCCC2)[Si](C)(C)C)C=C13590.0Standard non polar33892256
Melagatran,3TMS,isomer #11C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(NCC(=O)O)C2CCCCC2)[Si](C)(C)C)C=C15187.7Standard polar33892256
Melagatran,3TMS,isomer #12C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(CNC(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O)[Si](C)(C)C)C=C13975.9Semi standard non polar33892256
Melagatran,3TMS,isomer #12C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(CNC(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O)[Si](C)(C)C)C=C13614.3Standard non polar33892256
Melagatran,3TMS,isomer #12C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(CNC(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O)[Si](C)(C)C)C=C15280.9Standard polar33892256
Melagatran,3TMS,isomer #13C[Si](C)(C)NC(=N)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C=C13935.1Semi standard non polar33892256
Melagatran,3TMS,isomer #13C[Si](C)(C)NC(=N)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C=C13534.4Standard non polar33892256
Melagatran,3TMS,isomer #13C[Si](C)(C)NC(=N)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C=C15091.0Standard polar33892256
Melagatran,3TMS,isomer #14C[Si](C)(C)N=C(N)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C=C13802.1Semi standard non polar33892256
Melagatran,3TMS,isomer #14C[Si](C)(C)N=C(N)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C=C13515.1Standard non polar33892256
Melagatran,3TMS,isomer #14C[Si](C)(C)N=C(N)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C=C15611.7Standard polar33892256
Melagatran,3TMS,isomer #2C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(CNC(=O)C2CCN2C(=O)C(NCC(=O)O[Si](C)(C)C)C2CCCCC2)C=C13906.5Semi standard non polar33892256
Melagatran,3TMS,isomer #2C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(CNC(=O)C2CCN2C(=O)C(NCC(=O)O[Si](C)(C)C)C2CCCCC2)C=C13639.0Standard non polar33892256
Melagatran,3TMS,isomer #2C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(CNC(=O)C2CCN2C(=O)C(NCC(=O)O[Si](C)(C)C)C2CCCCC2)C=C15277.2Standard polar33892256
Melagatran,3TMS,isomer #3C[Si](C)(C)NC(=N)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(NCC(=O)O[Si](C)(C)C)C2CCCCC2)[Si](C)(C)C)C=C13874.4Semi standard non polar33892256
Melagatran,3TMS,isomer #3C[Si](C)(C)NC(=N)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(NCC(=O)O[Si](C)(C)C)C2CCCCC2)[Si](C)(C)C)C=C13555.4Standard non polar33892256
Melagatran,3TMS,isomer #3C[Si](C)(C)NC(=N)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(NCC(=O)O[Si](C)(C)C)C2CCCCC2)[Si](C)(C)C)C=C15074.5Standard polar33892256
Melagatran,3TMS,isomer #4C[Si](C)(C)NC(=N)C1=CC=C(CNC(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C13947.9Semi standard non polar33892256
Melagatran,3TMS,isomer #4C[Si](C)(C)NC(=N)C1=CC=C(CNC(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C13539.8Standard non polar33892256
Melagatran,3TMS,isomer #4C[Si](C)(C)NC(=N)C1=CC=C(CNC(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C15227.4Standard polar33892256
Melagatran,3TMS,isomer #5C[Si](C)(C)OC(=O)CN(C(C(=O)N1CCC1C(=O)N(CC1=CC=C(C(=N)N)C=C1)[Si](C)(C)C)C1CCCCC1)[Si](C)(C)C3763.0Semi standard non polar33892256
Melagatran,3TMS,isomer #5C[Si](C)(C)OC(=O)CN(C(C(=O)N1CCC1C(=O)N(CC1=CC=C(C(=N)N)C=C1)[Si](C)(C)C)C1CCCCC1)[Si](C)(C)C3411.6Standard non polar33892256
Melagatran,3TMS,isomer #5C[Si](C)(C)OC(=O)CN(C(C(=O)N1CCC1C(=O)N(CC1=CC=C(C(=N)N)C=C1)[Si](C)(C)C)C1CCCCC1)[Si](C)(C)C5458.8Standard polar33892256
Melagatran,3TMS,isomer #6C[Si](C)(C)N=C(N)C1=CC=C(CNC(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C13837.0Semi standard non polar33892256
Melagatran,3TMS,isomer #6C[Si](C)(C)N=C(N)C1=CC=C(CNC(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C13517.7Standard non polar33892256
Melagatran,3TMS,isomer #6C[Si](C)(C)N=C(N)C1=CC=C(CNC(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C15743.1Standard polar33892256
Melagatran,3TMS,isomer #7C[Si](C)(C)N=C(N)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(NCC(=O)O[Si](C)(C)C)C2CCCCC2)[Si](C)(C)C)C=C13756.2Semi standard non polar33892256
Melagatran,3TMS,isomer #7C[Si](C)(C)N=C(N)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(NCC(=O)O[Si](C)(C)C)C2CCCCC2)[Si](C)(C)C)C=C13520.4Standard non polar33892256
Melagatran,3TMS,isomer #7C[Si](C)(C)N=C(N)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(NCC(=O)O[Si](C)(C)C)C2CCCCC2)[Si](C)(C)C)C=C15644.3Standard polar33892256
Melagatran,3TMS,isomer #8C[Si](C)(C)N=C(C1=CC=C(CNC(=O)C2CCN2C(=O)C(NCC(=O)O)C2CCCCC2)C=C1)N([Si](C)(C)C)[Si](C)(C)C4031.0Semi standard non polar33892256
Melagatran,3TMS,isomer #8C[Si](C)(C)N=C(C1=CC=C(CNC(=O)C2CCN2C(=O)C(NCC(=O)O)C2CCCCC2)C=C1)N([Si](C)(C)C)[Si](C)(C)C3698.2Standard non polar33892256
Melagatran,3TMS,isomer #8C[Si](C)(C)N=C(C1=CC=C(CNC(=O)C2CCN2C(=O)C(NCC(=O)O)C2CCCCC2)C=C1)N([Si](C)(C)C)[Si](C)(C)C5258.1Standard polar33892256
Melagatran,3TMS,isomer #9C[Si](C)(C)N(CC1=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C1)C(=O)C1CCN1C(=O)C(NCC(=O)O)C1CCCCC13980.4Semi standard non polar33892256
Melagatran,3TMS,isomer #9C[Si](C)(C)N(CC1=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C1)C(=O)C1CCN1C(=O)C(NCC(=O)O)C1CCCCC13642.8Standard non polar33892256
Melagatran,3TMS,isomer #9C[Si](C)(C)N(CC1=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C1)C(=O)C1CCN1C(=O)C(NCC(=O)O)C1CCCCC15256.2Standard polar33892256
Melagatran,4TMS,isomer #1C[Si](C)(C)OC(=O)CN(C(C(=O)N1CCC1C(=O)NCC1=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C1)C1CCCCC1)[Si](C)(C)C3962.1Semi standard non polar33892256
Melagatran,4TMS,isomer #1C[Si](C)(C)OC(=O)CN(C(C(=O)N1CCC1C(=O)NCC1=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C1)C1CCCCC1)[Si](C)(C)C3647.7Standard non polar33892256
Melagatran,4TMS,isomer #1C[Si](C)(C)OC(=O)CN(C(C(=O)N1CCC1C(=O)NCC1=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C1)C1CCCCC1)[Si](C)(C)C5030.0Standard polar33892256
Melagatran,4TMS,isomer #10C[Si](C)(C)N(CC1=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C1)C(=O)C1CCN1C(=O)C(C1CCCCC1)N(CC(=O)O)[Si](C)(C)C3936.8Semi standard non polar33892256
Melagatran,4TMS,isomer #10C[Si](C)(C)N(CC1=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C1)C(=O)C1CCN1C(=O)C(C1CCCCC1)N(CC(=O)O)[Si](C)(C)C3640.1Standard non polar33892256
Melagatran,4TMS,isomer #10C[Si](C)(C)N(CC1=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C1)C(=O)C1CCN1C(=O)C(C1CCCCC1)N(CC(=O)O)[Si](C)(C)C4931.5Standard polar33892256
Melagatran,4TMS,isomer #11C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C=C13845.5Semi standard non polar33892256
Melagatran,4TMS,isomer #11C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C=C13605.6Standard non polar33892256
Melagatran,4TMS,isomer #11C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C=C14871.3Standard polar33892256
Melagatran,4TMS,isomer #2C[Si](C)(C)OC(=O)CNC(C(=O)N1CCC1C(=O)N(CC1=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C)C1CCCCC13883.0Semi standard non polar33892256
Melagatran,4TMS,isomer #2C[Si](C)(C)OC(=O)CNC(C(=O)N1CCC1C(=O)N(CC1=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C)C1CCCCC13662.4Standard non polar33892256
Melagatran,4TMS,isomer #2C[Si](C)(C)OC(=O)CNC(C(=O)N1CCC1C(=O)N(CC1=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C)C1CCCCC14886.8Standard polar33892256
Melagatran,4TMS,isomer #3C[Si](C)(C)N=C(C1=CC=C(CNC(=O)C2CCN2C(=O)C(NCC(=O)O[Si](C)(C)C)C2CCCCC2)C=C1)N([Si](C)(C)C)[Si](C)(C)C3908.5Semi standard non polar33892256
Melagatran,4TMS,isomer #3C[Si](C)(C)N=C(C1=CC=C(CNC(=O)C2CCN2C(=O)C(NCC(=O)O[Si](C)(C)C)C2CCCCC2)C=C1)N([Si](C)(C)C)[Si](C)(C)C3727.8Standard non polar33892256
Melagatran,4TMS,isomer #3C[Si](C)(C)N=C(C1=CC=C(CNC(=O)C2CCN2C(=O)C(NCC(=O)O[Si](C)(C)C)C2CCCCC2)C=C1)N([Si](C)(C)C)[Si](C)(C)C4892.2Standard polar33892256
Melagatran,4TMS,isomer #4C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(NCC(=O)O[Si](C)(C)C)C2CCCCC2)[Si](C)(C)C)C=C13779.1Semi standard non polar33892256
Melagatran,4TMS,isomer #4C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(NCC(=O)O[Si](C)(C)C)C2CCCCC2)[Si](C)(C)C)C=C13619.9Standard non polar33892256
Melagatran,4TMS,isomer #4C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(NCC(=O)O[Si](C)(C)C)C2CCCCC2)[Si](C)(C)C)C=C14839.6Standard polar33892256
Melagatran,4TMS,isomer #5C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(CNC(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C13866.2Semi standard non polar33892256
Melagatran,4TMS,isomer #5C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(CNC(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C13607.2Standard non polar33892256
Melagatran,4TMS,isomer #5C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(CNC(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C14974.0Standard polar33892256
Melagatran,4TMS,isomer #6C[Si](C)(C)NC(=N)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C13841.2Semi standard non polar33892256
Melagatran,4TMS,isomer #6C[Si](C)(C)NC(=N)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C13534.1Standard non polar33892256
Melagatran,4TMS,isomer #6C[Si](C)(C)NC(=N)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C14785.3Standard polar33892256
Melagatran,4TMS,isomer #7C[Si](C)(C)N=C(N)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C13723.1Semi standard non polar33892256
Melagatran,4TMS,isomer #7C[Si](C)(C)N=C(N)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C13521.2Standard non polar33892256
Melagatran,4TMS,isomer #7C[Si](C)(C)N=C(N)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C15431.4Standard polar33892256
Melagatran,4TMS,isomer #8C[Si](C)(C)N=C(C1=CC=C(CN(C(=O)C2CCN2C(=O)C(NCC(=O)O)C2CCCCC2)[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C3880.9Semi standard non polar33892256
Melagatran,4TMS,isomer #8C[Si](C)(C)N=C(C1=CC=C(CN(C(=O)C2CCN2C(=O)C(NCC(=O)O)C2CCCCC2)[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C3683.5Standard non polar33892256
Melagatran,4TMS,isomer #8C[Si](C)(C)N=C(C1=CC=C(CN(C(=O)C2CCN2C(=O)C(NCC(=O)O)C2CCCCC2)[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C4830.3Standard polar33892256
Melagatran,4TMS,isomer #9C[Si](C)(C)N=C(C1=CC=C(CNC(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O)[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C3959.6Semi standard non polar33892256
Melagatran,4TMS,isomer #9C[Si](C)(C)N=C(C1=CC=C(CNC(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O)[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C3702.1Standard non polar33892256
Melagatran,4TMS,isomer #9C[Si](C)(C)N=C(C1=CC=C(CNC(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O)[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C4920.6Standard polar33892256
Melagatran,5TMS,isomer #1C[Si](C)(C)OC(=O)CN(C(C(=O)N1CCC1C(=O)N(CC1=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C)C1CCCCC1)[Si](C)(C)C3897.8Semi standard non polar33892256
Melagatran,5TMS,isomer #1C[Si](C)(C)OC(=O)CN(C(C(=O)N1CCC1C(=O)N(CC1=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C)C1CCCCC1)[Si](C)(C)C3634.0Standard non polar33892256
Melagatran,5TMS,isomer #1C[Si](C)(C)OC(=O)CN(C(C(=O)N1CCC1C(=O)N(CC1=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C)C1CCCCC1)[Si](C)(C)C4584.9Standard polar33892256
Melagatran,5TMS,isomer #2C[Si](C)(C)N=C(C1=CC=C(CNC(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C3883.9Semi standard non polar33892256
Melagatran,5TMS,isomer #2C[Si](C)(C)N=C(C1=CC=C(CNC(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C3701.1Standard non polar33892256
Melagatran,5TMS,isomer #2C[Si](C)(C)N=C(C1=CC=C(CNC(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C4617.3Standard polar33892256
Melagatran,5TMS,isomer #3C[Si](C)(C)N=C(C1=CC=C(CN(C(=O)C2CCN2C(=O)C(NCC(=O)O[Si](C)(C)C)C2CCCCC2)[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C3795.8Semi standard non polar33892256
Melagatran,5TMS,isomer #3C[Si](C)(C)N=C(C1=CC=C(CN(C(=O)C2CCN2C(=O)C(NCC(=O)O[Si](C)(C)C)C2CCCCC2)[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C3716.7Standard non polar33892256
Melagatran,5TMS,isomer #3C[Si](C)(C)N=C(C1=CC=C(CN(C(=O)C2CCN2C(=O)C(NCC(=O)O[Si](C)(C)C)C2CCCCC2)[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C4475.8Standard polar33892256
Melagatran,5TMS,isomer #4C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C13765.1Semi standard non polar33892256
Melagatran,5TMS,isomer #4C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C13606.7Standard non polar33892256
Melagatran,5TMS,isomer #4C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C14572.7Standard polar33892256
Melagatran,5TMS,isomer #5C[Si](C)(C)N=C(C1=CC=C(CN(C(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C3864.4Semi standard non polar33892256
Melagatran,5TMS,isomer #5C[Si](C)(C)N=C(C1=CC=C(CN(C(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C3698.2Standard non polar33892256
Melagatran,5TMS,isomer #5C[Si](C)(C)N=C(C1=CC=C(CN(C(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C4534.1Standard polar33892256
Melagatran,6TMS,isomer #1C[Si](C)(C)N=C(C1=CC=C(CN(C(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C3824.9Semi standard non polar33892256
Melagatran,6TMS,isomer #1C[Si](C)(C)N=C(C1=CC=C(CN(C(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C3705.2Standard non polar33892256
Melagatran,6TMS,isomer #1C[Si](C)(C)N=C(C1=CC=C(CN(C(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C4251.1Standard polar33892256
Melagatran,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C(CNC(=O)C2CCN2C(=O)C(NCC(=O)O[Si](C)(C)C(C)(C)C)C2CCCCC2)C=C14566.8Semi standard non polar33892256
Melagatran,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C(CNC(=O)C2CCN2C(=O)C(NCC(=O)O[Si](C)(C)C(C)(C)C)C2CCCCC2)C=C13939.9Standard non polar33892256
Melagatran,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C(CNC(=O)C2CCN2C(=O)C(NCC(=O)O[Si](C)(C)C(C)(C)C)C2CCCCC2)C=C15426.6Standard polar33892256
Melagatran,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(CNC(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C=C14496.5Semi standard non polar33892256
Melagatran,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(CNC(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C=C13865.3Standard non polar33892256
Melagatran,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(CNC(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C=C15854.6Standard polar33892256
Melagatran,2TBDMS,isomer #11CC(C)(C)[Si](C)(C)N(CC1=CC=C(C(=N)N)C=C1)C(=O)C1CCN1C(=O)C(C1CCCCC1)N(CC(=O)O)[Si](C)(C)C(C)(C)C4402.9Semi standard non polar33892256
Melagatran,2TBDMS,isomer #11CC(C)(C)[Si](C)(C)N(CC1=CC=C(C(=N)N)C=C1)C(=O)C1CCN1C(=O)C(C1CCCCC1)N(CC(=O)O)[Si](C)(C)C(C)(C)C3766.1Standard non polar33892256
Melagatran,2TBDMS,isomer #11CC(C)(C)[Si](C)(C)N(CC1=CC=C(C(=N)N)C=C1)C(=O)C1CCN1C(=O)C(C1CCCCC1)N(CC(=O)O)[Si](C)(C)C(C)(C)C5637.0Standard polar33892256
Melagatran,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CN(C(C(=O)N1CCC1C(=O)NCC1=CC=C(C(=N)N)C=C1)C1CCCCC1)[Si](C)(C)C(C)(C)C4419.9Semi standard non polar33892256
Melagatran,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CN(C(C(=O)N1CCC1C(=O)NCC1=CC=C(C(=N)N)C=C1)C1CCCCC1)[Si](C)(C)C(C)(C)C3798.4Standard non polar33892256
Melagatran,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CN(C(C(=O)N1CCC1C(=O)NCC1=CC=C(C(=N)N)C=C1)C1CCCCC1)[Si](C)(C)C(C)(C)C5733.6Standard polar33892256
Melagatran,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CNC(C(=O)N1CCC1C(=O)N(CC1=CC=C(C(=N)N)C=C1)[Si](C)(C)C(C)(C)C)C1CCCCC14336.0Semi standard non polar33892256
Melagatran,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CNC(C(=O)N1CCC1C(=O)N(CC1=CC=C(C(=N)N)C=C1)[Si](C)(C)C(C)(C)C)C1CCCCC13786.8Standard non polar33892256
Melagatran,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CNC(C(=O)N1CCC1C(=O)N(CC1=CC=C(C(=N)N)C=C1)[Si](C)(C)C(C)(C)C)C1CCCCC15640.8Standard polar33892256
Melagatran,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(CNC(=O)C2CCN2C(=O)C(NCC(=O)O[Si](C)(C)C(C)(C)C)C2CCCCC2)C=C14441.5Semi standard non polar33892256
Melagatran,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(CNC(=O)C2CCN2C(=O)C(NCC(=O)O[Si](C)(C)C(C)(C)C)C2CCCCC2)C=C13894.4Standard non polar33892256
Melagatran,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(CNC(=O)C2CCN2C(=O)C(NCC(=O)O[Si](C)(C)C(C)(C)C)C2CCCCC2)C=C15849.8Standard polar33892256
Melagatran,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C(=N)C1=CC=C(CNC(=O)C2CCN2C(=O)C(NCC(=O)O)C2CCCCC2)C=C1)[Si](C)(C)C(C)(C)C4643.4Semi standard non polar33892256
Melagatran,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C(=N)C1=CC=C(CNC(=O)C2CCN2C(=O)C(NCC(=O)O)C2CCCCC2)C=C1)[Si](C)(C)C(C)(C)C3979.4Standard non polar33892256
Melagatran,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C(=N)C1=CC=C(CNC(=O)C2CCN2C(=O)C(NCC(=O)O)C2CCCCC2)C=C1)[Si](C)(C)C(C)(C)C5551.6Standard polar33892256
Melagatran,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(CNC(=O)C2CCN2C(=O)C(NCC(=O)O)C2CCCCC2)C=C14523.6Semi standard non polar33892256
Melagatran,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(CNC(=O)C2CCN2C(=O)C(NCC(=O)O)C2CCCCC2)C=C13962.3Standard non polar33892256
Melagatran,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(CNC(=O)C2CCN2C(=O)C(NCC(=O)O)C2CCCCC2)C=C15502.3Standard polar33892256
Melagatran,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(NCC(=O)O)C2CCCCC2)[Si](C)(C)C(C)(C)C)C=C14525.3Semi standard non polar33892256
Melagatran,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(NCC(=O)O)C2CCCCC2)[Si](C)(C)C(C)(C)C)C=C13889.7Standard non polar33892256
Melagatran,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(NCC(=O)O)C2CCCCC2)[Si](C)(C)C(C)(C)C)C=C15367.8Standard polar33892256
Melagatran,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C(CNC(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C=C14605.9Semi standard non polar33892256
Melagatran,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C(CNC(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C=C13901.1Standard non polar33892256
Melagatran,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C(CNC(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C=C15462.7Standard polar33892256
Melagatran,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(NCC(=O)O)C2CCCCC2)[Si](C)(C)C(C)(C)C)C=C14398.7Semi standard non polar33892256
Melagatran,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(NCC(=O)O)C2CCCCC2)[Si](C)(C)C(C)(C)C)C=C13838.0Standard non polar33892256
Melagatran,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(NCC(=O)O)C2CCCCC2)[Si](C)(C)C(C)(C)C)C=C15798.3Standard polar33892256
Melagatran,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CNC(C(=O)N1CCC1C(=O)NCC1=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C1CCCCC14676.4Semi standard non polar33892256
Melagatran,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CNC(C(=O)N1CCC1C(=O)NCC1=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C1CCCCC14154.0Standard non polar33892256
Melagatran,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CNC(C(=O)N1CCC1C(=O)NCC1=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C1CCCCC15198.3Standard polar33892256
Melagatran,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)N(CC(=O)O)C(C(=O)N1CCC1C(=O)NCC1=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C1CCCCC14762.9Semi standard non polar33892256
Melagatran,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)N(CC(=O)O)C(C(=O)N1CCC1C(=O)NCC1=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C1CCCCC14122.8Standard non polar33892256
Melagatran,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)N(CC(=O)O)C(C(=O)N1CCC1C(=O)NCC1=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C1CCCCC15239.6Standard polar33892256
Melagatran,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(NCC(=O)O)C2CCCCC2)[Si](C)(C)C(C)(C)C)C=C14547.0Semi standard non polar33892256
Melagatran,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(NCC(=O)O)C2CCCCC2)[Si](C)(C)C(C)(C)C)C=C14084.9Standard non polar33892256
Melagatran,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(NCC(=O)O)C2CCCCC2)[Si](C)(C)C(C)(C)C)C=C15132.4Standard polar33892256
Melagatran,3TBDMS,isomer #12CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(CNC(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C=C14662.1Semi standard non polar33892256
Melagatran,3TBDMS,isomer #12CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(CNC(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C=C14088.7Standard non polar33892256
Melagatran,3TBDMS,isomer #12CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(CNC(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C=C15211.9Standard polar33892256
Melagatran,3TBDMS,isomer #13CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C14630.9Semi standard non polar33892256
Melagatran,3TBDMS,isomer #13CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C14018.5Standard non polar33892256
Melagatran,3TBDMS,isomer #13CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C15087.0Standard polar33892256
Melagatran,3TBDMS,isomer #14CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C14519.8Semi standard non polar33892256
Melagatran,3TBDMS,isomer #14CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C13987.7Standard non polar33892256
Melagatran,3TBDMS,isomer #14CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C15581.4Standard polar33892256
Melagatran,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(CNC(=O)C2CCN2C(=O)C(NCC(=O)O[Si](C)(C)C(C)(C)C)C2CCCCC2)C=C14575.0Semi standard non polar33892256
Melagatran,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(CNC(=O)C2CCN2C(=O)C(NCC(=O)O[Si](C)(C)C(C)(C)C)C2CCCCC2)C=C14137.6Standard non polar33892256
Melagatran,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(CNC(=O)C2CCN2C(=O)C(NCC(=O)O[Si](C)(C)C(C)(C)C)C2CCCCC2)C=C15168.5Standard polar33892256
Melagatran,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(NCC(=O)O[Si](C)(C)C(C)(C)C)C2CCCCC2)[Si](C)(C)C(C)(C)C)C=C14574.7Semi standard non polar33892256
Melagatran,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(NCC(=O)O[Si](C)(C)C(C)(C)C)C2CCCCC2)[Si](C)(C)C(C)(C)C)C=C14049.5Standard non polar33892256
Melagatran,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(NCC(=O)O[Si](C)(C)C(C)(C)C)C2CCCCC2)[Si](C)(C)C(C)(C)C)C=C15035.1Standard polar33892256
Melagatran,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C(CNC(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C14655.6Semi standard non polar33892256
Melagatran,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C(CNC(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C14049.1Standard non polar33892256
Melagatran,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C(CNC(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C15151.4Standard polar33892256
Melagatran,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)CN(C(C(=O)N1CCC1C(=O)N(CC1=CC=C(C(=N)N)C=C1)[Si](C)(C)C(C)(C)C)C1CCCCC1)[Si](C)(C)C(C)(C)C4444.0Semi standard non polar33892256
Melagatran,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)CN(C(C(=O)N1CCC1C(=O)N(CC1=CC=C(C(=N)N)C=C1)[Si](C)(C)C(C)(C)C)C1CCCCC1)[Si](C)(C)C(C)(C)C3916.4Standard non polar33892256
Melagatran,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)CN(C(C(=O)N1CCC1C(=O)N(CC1=CC=C(C(=N)N)C=C1)[Si](C)(C)C(C)(C)C)C1CCCCC1)[Si](C)(C)C(C)(C)C5408.8Standard polar33892256
Melagatran,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(CNC(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C14568.9Semi standard non polar33892256
Melagatran,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(CNC(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C14007.2Standard non polar33892256
Melagatran,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(CNC(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C15652.8Standard polar33892256
Melagatran,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(NCC(=O)O[Si](C)(C)C(C)(C)C)C2CCCCC2)[Si](C)(C)C(C)(C)C)C=C14461.4Semi standard non polar33892256
Melagatran,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(NCC(=O)O[Si](C)(C)C(C)(C)C)C2CCCCC2)[Si](C)(C)C(C)(C)C)C=C14008.1Standard non polar33892256
Melagatran,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(NCC(=O)O[Si](C)(C)C(C)(C)C)C2CCCCC2)[Si](C)(C)C(C)(C)C)C=C15575.0Standard polar33892256
Melagatran,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)N=C(C1=CC=C(CNC(=O)C2CCN2C(=O)C(NCC(=O)O)C2CCCCC2)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4692.8Semi standard non polar33892256
Melagatran,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)N=C(C1=CC=C(CNC(=O)C2CCN2C(=O)C(NCC(=O)O)C2CCCCC2)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4189.7Standard non polar33892256
Melagatran,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)N=C(C1=CC=C(CNC(=O)C2CCN2C(=O)C(NCC(=O)O)C2CCCCC2)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5154.5Standard polar33892256
Melagatran,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)N(CC1=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C(=O)C1CCN1C(=O)C(NCC(=O)O)C1CCCCC14652.7Semi standard non polar33892256
Melagatran,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)N(CC1=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C(=O)C1CCN1C(=O)C(NCC(=O)O)C1CCCCC14119.9Standard non polar33892256
Melagatran,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)N(CC1=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C(=O)C1CCN1C(=O)C(NCC(=O)O)C1CCCCC15156.2Standard polar33892256
Melagatran,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CN(C(C(=O)N1CCC1C(=O)NCC1=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C1CCCCC1)[Si](C)(C)C(C)(C)C4781.8Semi standard non polar33892256
Melagatran,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CN(C(C(=O)N1CCC1C(=O)NCC1=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C1CCCCC1)[Si](C)(C)C(C)(C)C4258.9Standard non polar33892256
Melagatran,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CN(C(C(=O)N1CCC1C(=O)NCC1=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C1CCCCC1)[Si](C)(C)C(C)(C)C4960.0Standard polar33892256
Melagatran,4TBDMS,isomer #10CC(C)(C)[Si](C)(C)N(CC1=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C(=O)C1CCN1C(=O)C(C1CCCCC1)N(CC(=O)O)[Si](C)(C)C(C)(C)C4752.1Semi standard non polar33892256
Melagatran,4TBDMS,isomer #10CC(C)(C)[Si](C)(C)N(CC1=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C(=O)C1CCN1C(=O)C(C1CCCCC1)N(CC(=O)O)[Si](C)(C)C(C)(C)C4223.8Standard non polar33892256
Melagatran,4TBDMS,isomer #10CC(C)(C)[Si](C)(C)N(CC1=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C(=O)C1CCN1C(=O)C(C1CCCCC1)N(CC(=O)O)[Si](C)(C)C(C)(C)C4902.0Standard polar33892256
Melagatran,4TBDMS,isomer #11CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C14659.5Semi standard non polar33892256
Melagatran,4TBDMS,isomer #11CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C14185.7Standard non polar33892256
Melagatran,4TBDMS,isomer #11CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C14929.3Standard polar33892256
Melagatran,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CNC(C(=O)N1CCC1C(=O)N(CC1=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)C1CCCCC14683.0Semi standard non polar33892256
Melagatran,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CNC(C(=O)N1CCC1C(=O)N(CC1=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)C1CCCCC14260.2Standard non polar33892256
Melagatran,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CNC(C(=O)N1CCC1C(=O)N(CC1=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)C1CCCCC14839.9Standard polar33892256
Melagatran,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(C1=CC=C(CNC(=O)C2CCN2C(=O)C(NCC(=O)O[Si](C)(C)C(C)(C)C)C2CCCCC2)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4716.8Semi standard non polar33892256
Melagatran,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(C1=CC=C(CNC(=O)C2CCN2C(=O)C(NCC(=O)O[Si](C)(C)C(C)(C)C)C2CCCCC2)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4334.8Standard non polar33892256
Melagatran,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(C1=CC=C(CNC(=O)C2CCN2C(=O)C(NCC(=O)O[Si](C)(C)C(C)(C)C)C2CCCCC2)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4883.9Standard polar33892256
Melagatran,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(NCC(=O)O[Si](C)(C)C(C)(C)C)C2CCCCC2)[Si](C)(C)C(C)(C)C)C=C14592.8Semi standard non polar33892256
Melagatran,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(NCC(=O)O[Si](C)(C)C(C)(C)C)C2CCCCC2)[Si](C)(C)C(C)(C)C)C=C14227.6Standard non polar33892256
Melagatran,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(NCC(=O)O[Si](C)(C)C(C)(C)C)C2CCCCC2)[Si](C)(C)C(C)(C)C)C=C14872.5Standard polar33892256
Melagatran,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(CNC(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C14708.1Semi standard non polar33892256
Melagatran,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(CNC(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C14208.9Standard non polar33892256
Melagatran,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(CNC(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C14978.8Standard polar33892256
Melagatran,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C14681.1Semi standard non polar33892256
Melagatran,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C14161.0Standard non polar33892256
Melagatran,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C14827.2Standard polar33892256
Melagatran,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C14628.1Semi standard non polar33892256
Melagatran,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C14117.2Standard non polar33892256
Melagatran,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(CN(C(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C15413.5Standard polar33892256
Melagatran,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)N=C(C1=CC=C(CN(C(=O)C2CCN2C(=O)C(NCC(=O)O)C2CCCCC2)[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4700.7Semi standard non polar33892256
Melagatran,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)N=C(C1=CC=C(CN(C(=O)C2CCN2C(=O)C(NCC(=O)O)C2CCCCC2)[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4296.4Standard non polar33892256
Melagatran,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)N=C(C1=CC=C(CN(C(=O)C2CCN2C(=O)C(NCC(=O)O)C2CCCCC2)[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4852.3Standard polar33892256
Melagatran,4TBDMS,isomer #9CC(C)(C)[Si](C)(C)N=C(C1=CC=C(CNC(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4798.0Semi standard non polar33892256
Melagatran,4TBDMS,isomer #9CC(C)(C)[Si](C)(C)N=C(C1=CC=C(CNC(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4282.9Standard non polar33892256
Melagatran,4TBDMS,isomer #9CC(C)(C)[Si](C)(C)N=C(C1=CC=C(CNC(=O)C2CCN2C(=O)C(C2CCCCC2)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4936.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Melagatran GC-MS (Non-derivatized) - 70eV, Positivesplash10-00e9-5921000000-871cc01dd11ec2b7186e2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Melagatran GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Melagatran GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Melagatran GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Melagatran GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Melagatran GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Melagatran GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Melagatran GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Melagatran GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Melagatran GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Melagatran GC-MS (TBDMS_1_4) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Melagatran GC-MS (TBDMS_1_5) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melagatran 10V, Positive-QTOFsplash10-001i-0820900000-778d9fba44cc69a0ccda2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melagatran 20V, Positive-QTOFsplash10-001i-3572900000-559f7feeed6f8c2690022021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melagatran 40V, Positive-QTOFsplash10-00lr-3910000000-b49c80984b6f9a98a8182021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melagatran 10V, Negative-QTOFsplash10-004i-0100900000-d4abd3f11fe08af5446a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melagatran 20V, Negative-QTOFsplash10-004i-3545900000-ca177ac762db9e2753fd2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melagatran 40V, Negative-QTOFsplash10-002f-8920100000-765085bd55d3ab64286e2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID3676237
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkXimelagatran
METLIN IDNot Available
PubChem Compound4478247
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]