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Showing metabocard for Sampatrilat (HMDB0257476)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 18:28:14 UTC
Update Date2021-09-26 23:13:53 UTC
HMDB IDHMDB0257476
Secondary Accession NumbersNone
Metabolite Identification
Common NameSampatrilat
Description3-[(6-amino-1-hydroxy-2-methanesulfonamidohexylidene)amino]-2-[(1-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}cyclopentyl)methyl]propanoic acid belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Based on a literature review very few articles have been published on 3-[(6-amino-1-hydroxy-2-methanesulfonamidohexylidene)amino]-2-[(1-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}cyclopentyl)methyl]propanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Sampatrilat is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Sampatrilat 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0257476 (Sampatrilat)


  Mrv1652309112120282D          

 40 41  0  0  0  0            999 V2000
    0.1862   -7.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9007   -7.5373    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3132   -8.2518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6151   -7.1248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6151   -6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9007   -5.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1862   -6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5283   -5.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2427   -6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9572   -5.8873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3296   -5.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3296   -5.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7585   -5.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4730   -6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4230   -6.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9079   -8.9584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 16 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
Download

3D MOL for HMDB0257476 (Sampatrilat)

HMDB0257476
     RDKit          3D
Sampatrilat
 80 81  0  0  0  0  0  0  0  0999 V2000
   -5.6256    3.3825    1.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2310    0.5583    1.2024 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0306    0.2871    0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7382   -2.1805    0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1176   -1.8853    0.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9917    0.3823    1.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6205    2.2971    1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
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 35 75  1  0
 36 76  1  0
 36 77  1  0
 37 78  1  0
 37 79  1  0
 40 80  1  0
M  END
Download

3D SDF for HMDB0257476 (Sampatrilat)


  Mrv1652309112120282D          

 40 41  0  0  0  0            999 V2000
    0.1862   -7.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9007   -7.5373    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4882   -6.8228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3132   -8.2518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6151   -7.1248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6151   -6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9007   -5.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1862   -6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5283   -5.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2427   -6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9572   -5.8873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3296   -5.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3296   -5.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0441   -6.2998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7585   -5.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4730   -6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4310   -7.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4230   -6.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2435   -8.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9079   -8.9584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0640   -8.1185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5489   -8.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3694   -8.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8543   -9.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6748   -9.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1597   -9.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8241  -10.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0036  -10.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5187  -10.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3090  -11.3695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2133   -9.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6982  -10.2070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3928   -9.6258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1875   -5.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1875   -5.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9020   -6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 31 34  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 16 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257476

> <DATABASE_NAME>
hmdb

> <SMILES>
CS(=O)(=O)NC(CCCCN)C(=O)NCC(CC1(CCCC1)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H40N4O9S/c1-40(38,39)30-20(6-2-5-13-27)22(32)28-16-18(23(33)34)15-26(11-3-4-12-26)25(37)29-21(24(35)36)14-17-7-9-19(31)10-8-17/h7-10,18,20-21,30-31H,2-6,11-16,27H2,1H3,(H,28,32)(H,29,37)(H,33,34)(H,35,36)

> <INCHI_KEY>
LPUDGHQMOAHMMF-UHFFFAOYSA-N

> <FORMULA>
C26H40N4O9S

> <MOLECULAR_WEIGHT>
584.69

> <EXACT_MASS>
584.251600058

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
59.65402065745468

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(6-amino-2-methanesulfonamidohexanamido)-2-[(1-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}cyclopentyl)methyl]propanoic acid

> <ALOGPS_LOGP>
-1.50

> <JCHEM_LOGP>
-2.4407095818351237

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.9149890556348748

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.240319358351227

> <JCHEM_PKA_STRONGEST_BASIC>
10.421271232235577

> <JCHEM_POLAR_SURFACE_AREA>
225.21999999999994

> <JCHEM_REFRACTIVITY>
144.17170000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(6-amino-2-methanesulfonamidohexanamido)-2-[(1-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}cyclopentyl)methyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0257476 (Sampatrilat)

HMDB0257476
     RDKit          3D
Sampatrilat
 80 81  0  0  0  0  0  0  0  0999 V2000
   -5.6256    3.3825    1.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8230    2.1556    0.8449 S   0  0  0  0  0  6  0  0  0  0  0  0
   -8.0807    2.3828    1.6126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1201    2.3203   -0.6111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2310    0.5583    1.2024 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0306    0.2871    0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0287   -0.9951   -0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0835   -1.1993   -1.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4912   -1.2494   -0.8511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8787   -2.3575    0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1621   -2.4040    1.3153 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8802    0.2902    1.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2527   -0.0528    2.6277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6306    0.6623    1.1000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3708    1.0374    0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2834   -0.0119    0.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0537    0.3049    0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4459    0.5457   -0.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9473    0.7903   -0.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4224    1.9016   -1.1224 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8178   -0.2740   -0.5103 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2685   -0.1141   -0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7950   -0.2276    0.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2768   -0.0618    0.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0942   -1.1632    0.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4841   -1.0124    0.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0489    0.2443    0.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4407    0.3928    1.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1968    1.3167    1.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8240    1.2026    1.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8252   -1.0915   -1.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0531   -1.8890   -2.0490 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1695   -1.1976   -1.7108 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8877    1.7153   -1.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1717    1.2160   -2.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3416   -0.2877   -2.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3054   -0.6530   -1.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8474   -1.3397    0.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8249   -2.2330    1.6687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4516   -1.7025   -0.3982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9904    3.7147    0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2029    4.2825    1.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0263    3.0790    2.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1705    0.4027    2.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7963    1.1237   -0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9477   -1.8217    0.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0380   -1.0317   -0.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9995   -0.3406   -2.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8580   -2.1027   -1.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1310   -1.3530   -1.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8472   -0.3059   -0.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9509   -2.1455    0.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9342   -3.3547   -0.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5435   -1.7588    2.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9455   -3.3565    1.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1772    0.5352    2.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0663    2.0478    1.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3874    1.0795   -0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2189    0.1044    2.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8183   -0.4400    0.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3863    1.2443    1.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4377   -1.2127   -0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4705    0.9411   -0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3709    0.6134    1.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5377   -1.1744    1.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7382   -2.1805    0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1176   -1.8853    0.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9917    0.3823    1.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6205    2.2971    1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1404    2.0388    1.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5648   -2.1095   -2.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3464    2.4552   -0.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7323    2.3635   -2.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9108    1.4047   -2.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4756    1.7123   -3.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7453   -0.5149   -3.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6215   -0.8408   -2.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2764   -0.8924   -2.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0952   -1.5959   -1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8756   -2.5940   -0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  6 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  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 22 31  1  0
 31 32  2  0
 31 33  1  0
 18 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 16 38  1  0
 38 39  2  0
 38 40  1  0
 37 18  1  0
 30 24  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  5 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  0
 10 53  1  0
 11 54  1  0
 11 55  1  0
 14 56  1  0
 15 57  1  0
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 17 60  1  0
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 21 62  1  0
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 26 67  1  0
 28 68  1  0
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 30 70  1  0
 33 71  1  0
 34 72  1  0
 34 73  1  0
 35 74  1  0
 35 75  1  0
 36 76  1  0
 36 77  1  0
 37 78  1  0
 37 79  1  0
 40 80  1  0
M  END
Download

PDB for HMDB0257476 (Sampatrilat)

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       0.348 -14.840   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       1.681 -14.070   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0       0.911 -12.736   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.451 -15.403   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       3.015 -13.300   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       3.015 -11.760   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.681 -10.990   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.348 -11.760   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.986 -10.990   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.320 -11.760   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -3.653 -10.990   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       4.349 -10.990   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.349  -9.450   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0       5.682 -11.760   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       7.016 -10.990   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.350 -11.760   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.350 -13.300   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.016 -14.070   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.872 -15.100   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.538 -14.330   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.858 -12.824   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.390 -12.663   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.921 -15.315   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.295 -16.722   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0       9.453 -15.155   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      10.358 -16.400   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.889 -16.239   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.795 -17.485   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.326 -17.324   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.231 -18.570   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.605 -19.977   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.073 -20.138   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.168 -18.892   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      15.510 -21.223   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       9.732 -17.807   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      10.637 -19.053   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       8.200 -17.968   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       9.683 -10.990   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       9.683  -9.450   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      11.017 -11.760   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    6   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   38                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   22   23                                             
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   18                                                       
CONECT   23   18   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   35                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32   28                                                       
CONECT   34   31                                                            
CONECT   35   26   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   16   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   82    0
END
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3D PDB for HMDB0257476 (Sampatrilat)

COMPND    HMDB0257476
HETATM    1  C1  UNL     1      -5.626   3.382   1.318  1.00  0.00           C  
HETATM    2  S1  UNL     1      -6.823   2.156   0.845  1.00  0.00           S  
HETATM    3  O1  UNL     1      -8.081   2.383   1.613  1.00  0.00           O  
HETATM    4  O2  UNL     1      -7.120   2.320  -0.611  1.00  0.00           O  
HETATM    5  N1  UNL     1      -6.231   0.558   1.202  1.00  0.00           N  
HETATM    6  C2  UNL     1      -5.031   0.287   0.461  1.00  0.00           C  
HETATM    7  C3  UNL     1      -5.029  -0.995  -0.278  1.00  0.00           C  
HETATM    8  C4  UNL     1      -6.084  -1.199  -1.291  1.00  0.00           C  
HETATM    9  C5  UNL     1      -7.491  -1.249  -0.851  1.00  0.00           C  
HETATM   10  C6  UNL     1      -7.879  -2.358   0.067  1.00  0.00           C  
HETATM   11  N2  UNL     1      -7.162  -2.404   1.315  1.00  0.00           N  
HETATM   12  C7  UNL     1      -3.880   0.290   1.498  1.00  0.00           C  
HETATM   13  O3  UNL     1      -4.253  -0.053   2.628  1.00  0.00           O  
HETATM   14  N3  UNL     1      -2.631   0.662   1.100  1.00  0.00           N  
HETATM   15  C8  UNL     1      -1.371   1.037   0.699  1.00  0.00           C  
HETATM   16  C9  UNL     1      -0.283  -0.012   0.973  1.00  0.00           C  
HETATM   17  C10 UNL     1       1.054   0.305   0.521  1.00  0.00           C  
HETATM   18  C11 UNL     1       1.446   0.546  -0.863  1.00  0.00           C  
HETATM   19  C12 UNL     1       2.947   0.790  -0.845  1.00  0.00           C  
HETATM   20  O4  UNL     1       3.422   1.902  -1.122  1.00  0.00           O  
HETATM   21  N4  UNL     1       3.818  -0.274  -0.510  1.00  0.00           N  
HETATM   22  C13 UNL     1       5.269  -0.114  -0.501  1.00  0.00           C  
HETATM   23  C14 UNL     1       5.795  -0.228   0.890  1.00  0.00           C  
HETATM   24  C15 UNL     1       7.277  -0.062   0.931  1.00  0.00           C  
HETATM   25  C16 UNL     1       8.094  -1.163   0.850  1.00  0.00           C  
HETATM   26  C17 UNL     1       9.484  -1.012   0.872  1.00  0.00           C  
HETATM   27  C18 UNL     1      10.049   0.244   0.978  1.00  0.00           C  
HETATM   28  O5  UNL     1      11.441   0.393   1.000  1.00  0.00           O  
HETATM   29  C19 UNL     1       9.197   1.317   1.058  1.00  0.00           C  
HETATM   30  C20 UNL     1       7.824   1.203   1.037  1.00  0.00           C  
HETATM   31  C21 UNL     1       5.825  -1.091  -1.440  1.00  0.00           C  
HETATM   32  O6  UNL     1       5.053  -1.889  -2.049  1.00  0.00           O  
HETATM   33  O7  UNL     1       7.170  -1.198  -1.711  1.00  0.00           O  
HETATM   34  C22 UNL     1       0.888   1.715  -1.599  1.00  0.00           C  
HETATM   35  C23 UNL     1       0.172   1.216  -2.820  1.00  0.00           C  
HETATM   36  C24 UNL     1       0.342  -0.288  -2.866  1.00  0.00           C  
HETATM   37  C25 UNL     1       1.305  -0.653  -1.785  1.00  0.00           C  
HETATM   38  C26 UNL     1      -0.847  -1.340   0.784  1.00  0.00           C  
HETATM   39  O8  UNL     1      -0.825  -2.233   1.669  1.00  0.00           O  
HETATM   40  O9  UNL     1      -1.452  -1.703  -0.398  1.00  0.00           O  
HETATM   41  H1  UNL     1      -4.990   3.715   0.480  1.00  0.00           H  
HETATM   42  H2  UNL     1      -6.203   4.283   1.660  1.00  0.00           H  
HETATM   43  H3  UNL     1      -5.026   3.079   2.207  1.00  0.00           H  
HETATM   44  H4  UNL     1      -6.170   0.403   2.220  1.00  0.00           H  
HETATM   45  H5  UNL     1      -4.796   1.124  -0.236  1.00  0.00           H  
HETATM   46  H6  UNL     1      -4.948  -1.822   0.466  1.00  0.00           H  
HETATM   47  H7  UNL     1      -4.038  -1.032  -0.837  1.00  0.00           H  
HETATM   48  H8  UNL     1      -5.999  -0.341  -2.026  1.00  0.00           H  
HETATM   49  H9  UNL     1      -5.858  -2.103  -1.943  1.00  0.00           H  
HETATM   50  H10 UNL     1      -8.131  -1.353  -1.786  1.00  0.00           H  
HETATM   51  H11 UNL     1      -7.847  -0.306  -0.403  1.00  0.00           H  
HETATM   52  H12 UNL     1      -8.951  -2.146   0.362  1.00  0.00           H  
HETATM   53  H13 UNL     1      -7.934  -3.355  -0.425  1.00  0.00           H  
HETATM   54  H14 UNL     1      -7.543  -1.759   2.040  1.00  0.00           H  
HETATM   55  H15 UNL     1      -6.945  -3.356   1.665  1.00  0.00           H  
HETATM   56  H16 UNL     1      -2.177   0.535   2.369  1.00  0.00           H  
HETATM   57  H17 UNL     1      -1.066   2.048   1.051  1.00  0.00           H  
HETATM   58  H18 UNL     1      -1.387   1.080  -0.438  1.00  0.00           H  
HETATM   59  H19 UNL     1      -0.219   0.104   2.140  1.00  0.00           H  
HETATM   60  H20 UNL     1       1.818  -0.440   0.938  1.00  0.00           H  
HETATM   61  H21 UNL     1       1.386   1.244   1.094  1.00  0.00           H  
HETATM   62  H22 UNL     1       3.438  -1.213  -0.263  1.00  0.00           H  
HETATM   63  H23 UNL     1       5.471   0.941  -0.830  1.00  0.00           H  
HETATM   64  H24 UNL     1       5.371   0.613   1.488  1.00  0.00           H  
HETATM   65  H25 UNL     1       5.538  -1.174   1.386  1.00  0.00           H  
HETATM   66  H26 UNL     1       7.738  -2.181   0.773  1.00  0.00           H  
HETATM   67  H27 UNL     1      10.118  -1.885   0.803  1.00  0.00           H  
HETATM   68  H28 UNL     1      11.992   0.382   1.843  1.00  0.00           H  
HETATM   69  H29 UNL     1       9.621   2.297   1.142  1.00  0.00           H  
HETATM   70  H30 UNL     1       7.140   2.039   1.101  1.00  0.00           H  
HETATM   71  H31 UNL     1       7.565  -2.110  -2.003  1.00  0.00           H  
HETATM   72  H32 UNL     1       0.346   2.455  -0.990  1.00  0.00           H  
HETATM   73  H33 UNL     1       1.732   2.364  -2.042  1.00  0.00           H  
HETATM   74  H34 UNL     1      -0.911   1.405  -2.706  1.00  0.00           H  
HETATM   75  H35 UNL     1       0.476   1.712  -3.763  1.00  0.00           H  
HETATM   76  H36 UNL     1       0.745  -0.515  -3.898  1.00  0.00           H  
HETATM   77  H37 UNL     1      -0.622  -0.841  -2.845  1.00  0.00           H  
HETATM   78  H38 UNL     1       2.276  -0.892  -2.319  1.00  0.00           H  
HETATM   79  H39 UNL     1       1.095  -1.596  -1.248  1.00  0.00           H  
HETATM   80  H40 UNL     1      -1.876  -2.594  -0.598  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3    3    4    4
CONECT    2    5
CONECT    5    6   44
CONECT    6    7   12   45
CONECT    7    8   46   47
CONECT    8    9   48   49
CONECT    9   10   50   51
CONECT   10   11   52   53
CONECT   11   54   55
CONECT   12   13   13   14
CONECT   14   15   56
CONECT   15   16   57   58
CONECT   16   17   38   59
CONECT   17   18   60   61
CONECT   18   19   34   37
CONECT   19   20   20   21
CONECT   21   22   62
CONECT   22   23   31   63
CONECT   23   24   64   65
CONECT   24   25   25   30
CONECT   25   26   66
CONECT   26   27   27   67
CONECT   27   28   29
CONECT   28   68
CONECT   29   30   30   69
CONECT   30   70
CONECT   31   32   32   33
CONECT   33   71
CONECT   34   35   72   73
CONECT   35   36   74   75
CONECT   36   37   76   77
CONECT   37   78   79
CONECT   38   39   39   40
CONECT   40   80
END
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SMILES for HMDB0257476 (Sampatrilat)

CS(=O)(=O)NC(CCCCN)C(=O)NCC(CC1(CCCC1)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O)C(O)=O
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INCHI for HMDB0257476 (Sampatrilat)

InChI=1S/C26H40N4O9S/c1-40(38,39)30-20(6-2-5-13-27)22(32)28-16-18(23(33)34)15-26(11-3-4-12-26)25(37)29-21(24(35)36)14-17-7-9-19(31)10-8-17/h7-10,18,20-21,30-31H,2-6,11-16,27H2,1H3,(H,28,32)(H,29,37)(H,33,34)(H,35,36)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-[(6-Amino-1-hydroxy-2-methanesulfonamidohexylidene)amino]-2-[(1-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}cyclopentyl)methyl]propanoateGenerator
3-[(6-Amino-1-hydroxy-2-methanesulphonamidohexylidene)amino]-2-[(1-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}cyclopentyl)methyl]propanoateGenerator
3-[(6-Amino-1-hydroxy-2-methanesulphonamidohexylidene)amino]-2-[(1-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}cyclopentyl)methyl]propanoic acidGenerator
N-(1-(2-Carboxy-3-(N(2)-mesyllysylamino)propyl)-1-cyclopentylcarbonyl)tyrosineMeSH
Chemical FormulaC26H40N4O9S
Average Molecular Weight584.69
Monoisotopic Molecular Weight584.251600058
IUPAC Name3-(6-amino-2-methanesulfonamidohexanamido)-2-[(1-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}cyclopentyl)methyl]propanoic acid
Traditional Name3-(6-amino-2-methanesulfonamidohexanamido)-2-[(1-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}cyclopentyl)methyl]propanoic acid
CAS Registry NumberNot Available
SMILES
CS(=O)(=O)NC(CCCCN)C(=O)NCC(CC1(CCCC1)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C26H40N4O9S/c1-40(38,39)30-20(6-2-5-13-27)22(32)28-16-18(23(33)34)15-26(11-3-4-12-26)25(37)29-21(24(35)36)14-17-7-9-19(31)10-8-17/h7-10,18,20-21,30-31H,2-6,11-16,27H2,1H3,(H,28,32)(H,29,37)(H,33,34)(H,35,36)
InChI KeyLPUDGHQMOAHMMF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassPeptidomimetics
Sub ClassHybrid peptides
Direct ParentHybrid peptides
Alternative Parents
Substituents
  • Hybrid peptide
  • Tyrosine or derivatives
  • Phenylalanine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • Alpha-amino acid amide
  • 3-phenylpropanoic-acid
  • Beta amino acid or derivatives
  • Amphetamine or derivatives
  • Alpha-amino acid or derivatives
  • N-substituted-alpha-amino acid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Fatty acyl
  • Benzenoid
  • Organosulfonic acid amide
  • Organic sulfonic acid amide
  • N-acyl-amine
  • Fatty amide
  • Dicarboxylic acid or derivatives
  • Monocyclic benzene moiety
  • Aminosulfonyl compound
  • Sulfonyl
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Amino acid
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Amino acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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-1.5ALOGPS
logP-2.4ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)3.24ChemAxon
pKa (Strongest Basic)10.42ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area225.22 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity144.17 m³·mol⁻¹ChemAxon
Polarizability59.65 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+218.32630932474
DeepCCS[M-H]-215.94230932474
DeepCCS[M-2H]-248.82730932474
DeepCCS[M+Na]+224.80730932474
AllCCS[M+H]+228.632859911
AllCCS[M+H-H2O]+227.732859911
AllCCS[M+NH4]+229.332859911
AllCCS[M+Na]+229.532859911
AllCCS[M-H]-222.632859911
AllCCS[M+Na-2H]-224.932859911
AllCCS[M+HCOO]-227.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
SampatrilatCS(=O)(=O)NC(CCCCN)C(=O)NCC(CC1(CCCC1)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O)C(O)=O6570.3Standard polar33892256
SampatrilatCS(=O)(=O)NC(CCCCN)C(=O)NCC(CC1(CCCC1)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O)C(O)=O3806.9Standard non polar33892256
SampatrilatCS(=O)(=O)NC(CCCCN)C(=O)NCC(CC1(CCCC1)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O)C(O)=O4973.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Sampatrilat,4TMS,isomer #1C[Si](C)(C)NCCCCC(NS(C)(=O)=O)C(=O)NCC(CC1(C(=O)NC(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O[Si](C)(C)C)CCCC1)C(=O)O[Si](C)(C)C4564.4Semi standard non polar33892256
Sampatrilat,4TMS,isomer #1C[Si](C)(C)NCCCCC(NS(C)(=O)=O)C(=O)NCC(CC1(C(=O)NC(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O[Si](C)(C)C)CCCC1)C(=O)O[Si](C)(C)C4833.8Standard non polar33892256
Sampatrilat,4TMS,isomer #1C[Si](C)(C)NCCCCC(NS(C)(=O)=O)C(=O)NCC(CC1(C(=O)NC(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O[Si](C)(C)C)CCCC1)C(=O)O[Si](C)(C)C6178.9Standard polar33892256
Sampatrilat,4TMS,isomer #10C[Si](C)(C)OC(=O)C(CN(C(=O)C(CCCCN)NS(C)(=O)=O)[Si](C)(C)C)CC1(C(=O)N(C(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O)[Si](C)(C)C)CCCC14479.2Semi standard non polar33892256
Sampatrilat,4TMS,isomer #10C[Si](C)(C)OC(=O)C(CN(C(=O)C(CCCCN)NS(C)(=O)=O)[Si](C)(C)C)CC1(C(=O)N(C(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O)[Si](C)(C)C)CCCC14769.4Standard non polar33892256
Sampatrilat,4TMS,isomer #10C[Si](C)(C)OC(=O)C(CN(C(=O)C(CCCCN)NS(C)(=O)=O)[Si](C)(C)C)CC1(C(=O)N(C(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O)[Si](C)(C)C)CCCC16707.4Standard polar33892256
Sampatrilat,4TMS,isomer #11C[Si](C)(C)OC(=O)C(CNC(=O)C(CCCCN)N([Si](C)(C)C)S(C)(=O)=O)CC1(C(=O)N(C(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O)[Si](C)(C)C)CCCC14522.6Semi standard non polar33892256
Sampatrilat,4TMS,isomer #11C[Si](C)(C)OC(=O)C(CNC(=O)C(CCCCN)N([Si](C)(C)C)S(C)(=O)=O)CC1(C(=O)N(C(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O)[Si](C)(C)C)CCCC15000.2Standard non polar33892256
Sampatrilat,4TMS,isomer #11C[Si](C)(C)OC(=O)C(CNC(=O)C(CCCCN)N([Si](C)(C)C)S(C)(=O)=O)CC1(C(=O)N(C(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O)[Si](C)(C)C)CCCC16590.4Standard polar33892256
Sampatrilat,4TMS,isomer #12C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)C1(CC(CNC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NS(C)(=O)=O)C(=O)O)CCCC14806.0Semi standard non polar33892256
Sampatrilat,4TMS,isomer #12C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)C1(CC(CNC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NS(C)(=O)=O)C(=O)O)CCCC14975.6Standard non polar33892256
Sampatrilat,4TMS,isomer #12C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)C1(CC(CNC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NS(C)(=O)=O)C(=O)O)CCCC16367.1Standard polar33892256
Sampatrilat,4TMS,isomer #13C[Si](C)(C)NCCCCC(C(=O)NCC(CC1(C(=O)NC(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O[Si](C)(C)C)CCCC1)C(=O)O)N([Si](C)(C)C)S(C)(=O)=O4720.1Semi standard non polar33892256
Sampatrilat,4TMS,isomer #13C[Si](C)(C)NCCCCC(C(=O)NCC(CC1(C(=O)NC(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O[Si](C)(C)C)CCCC1)C(=O)O)N([Si](C)(C)C)S(C)(=O)=O5108.9Standard non polar33892256
Sampatrilat,4TMS,isomer #13C[Si](C)(C)NCCCCC(C(=O)NCC(CC1(C(=O)NC(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O[Si](C)(C)C)CCCC1)C(=O)O)N([Si](C)(C)C)S(C)(=O)=O6206.4Standard polar33892256
Sampatrilat,4TMS,isomer #14C[Si](C)(C)NCCCCC(NS(C)(=O)=O)C(=O)N(CC(CC1(C(=O)NC(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O[Si](C)(C)C)CCCC1)C(=O)O)[Si](C)(C)C4640.9Semi standard non polar33892256
Sampatrilat,4TMS,isomer #14C[Si](C)(C)NCCCCC(NS(C)(=O)=O)C(=O)N(CC(CC1(C(=O)NC(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O[Si](C)(C)C)CCCC1)C(=O)O)[Si](C)(C)C4875.6Standard non polar33892256
Sampatrilat,4TMS,isomer #14C[Si](C)(C)NCCCCC(NS(C)(=O)=O)C(=O)N(CC(CC1(C(=O)NC(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O[Si](C)(C)C)CCCC1)C(=O)O)[Si](C)(C)C6268.9Standard polar33892256
Sampatrilat,4TMS,isomer #15C[Si](C)(C)NCCCCC(NS(C)(=O)=O)C(=O)NCC(CC1(C(=O)N(C(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)CCCC1)C(=O)O4595.8Semi standard non polar33892256
Sampatrilat,4TMS,isomer #15C[Si](C)(C)NCCCCC(NS(C)(=O)=O)C(=O)NCC(CC1(C(=O)N(C(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)CCCC1)C(=O)O4864.6Standard non polar33892256
Sampatrilat,4TMS,isomer #15C[Si](C)(C)NCCCCC(NS(C)(=O)=O)C(=O)NCC(CC1(C(=O)N(C(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)CCCC1)C(=O)O6228.4Standard polar33892256
Sampatrilat,4TMS,isomer #16C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)C1(CC(CN(C(=O)C(CCCCN)NS(C)(=O)=O)[Si](C)(C)C)C(=O)O)CCCC1)[Si](C)(C)C4487.0Semi standard non polar33892256
Sampatrilat,4TMS,isomer #16C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)C1(CC(CN(C(=O)C(CCCCN)NS(C)(=O)=O)[Si](C)(C)C)C(=O)O)CCCC1)[Si](C)(C)C4777.0Standard non polar33892256
Sampatrilat,4TMS,isomer #16C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)C1(CC(CN(C(=O)C(CCCCN)NS(C)(=O)=O)[Si](C)(C)C)C(=O)O)CCCC1)[Si](C)(C)C6723.4Standard polar33892256
Sampatrilat,4TMS,isomer #17C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)C1(CC(CNC(=O)C(CCCCN)N([Si](C)(C)C)S(C)(=O)=O)C(=O)O)CCCC1)[Si](C)(C)C4539.6Semi standard non polar33892256
Sampatrilat,4TMS,isomer #17C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)C1(CC(CNC(=O)C(CCCCN)N([Si](C)(C)C)S(C)(=O)=O)C(=O)O)CCCC1)[Si](C)(C)C5015.7Standard non polar33892256
Sampatrilat,4TMS,isomer #17C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)C1(CC(CNC(=O)C(CCCCN)N([Si](C)(C)C)S(C)(=O)=O)C(=O)O)CCCC1)[Si](C)(C)C6606.5Standard polar33892256
Sampatrilat,4TMS,isomer #18C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)C1(CC(CN(C(=O)C(CCCCN)N([Si](C)(C)C)S(C)(=O)=O)[Si](C)(C)C)C(=O)O)CCCC14618.0Semi standard non polar33892256
Sampatrilat,4TMS,isomer #18C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)C1(CC(CN(C(=O)C(CCCCN)N([Si](C)(C)C)S(C)(=O)=O)[Si](C)(C)C)C(=O)O)CCCC15049.2Standard non polar33892256
Sampatrilat,4TMS,isomer #18C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)C1(CC(CN(C(=O)C(CCCCN)N([Si](C)(C)C)S(C)(=O)=O)[Si](C)(C)C)C(=O)O)CCCC16642.2Standard polar33892256
Sampatrilat,4TMS,isomer #19C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C2(CC(CNC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NS(C)(=O)=O)C(=O)O)CCCC2)[Si](C)(C)C)C=C14794.6Semi standard non polar33892256
Sampatrilat,4TMS,isomer #19C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C2(CC(CNC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NS(C)(=O)=O)C(=O)O)CCCC2)[Si](C)(C)C)C=C14981.3Standard non polar33892256
Sampatrilat,4TMS,isomer #19C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C2(CC(CNC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NS(C)(=O)=O)C(=O)O)CCCC2)[Si](C)(C)C)C=C16391.4Standard polar33892256
Sampatrilat,4TMS,isomer #2C[Si](C)(C)OC(=O)C(CN(C(=O)C(CCCCN)NS(C)(=O)=O)[Si](C)(C)C)CC1(C(=O)NC(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O[Si](C)(C)C)CCCC14466.0Semi standard non polar33892256
Sampatrilat,4TMS,isomer #2C[Si](C)(C)OC(=O)C(CN(C(=O)C(CCCCN)NS(C)(=O)=O)[Si](C)(C)C)CC1(C(=O)NC(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O[Si](C)(C)C)CCCC14761.6Standard non polar33892256
Sampatrilat,4TMS,isomer #2C[Si](C)(C)OC(=O)C(CN(C(=O)C(CCCCN)NS(C)(=O)=O)[Si](C)(C)C)CC1(C(=O)NC(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O[Si](C)(C)C)CCCC16745.6Standard polar33892256
Sampatrilat,4TMS,isomer #20C[Si](C)(C)OC1=CC=C(CC(NC(=O)C2(CC(CN(C(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NS(C)(=O)=O)[Si](C)(C)C)C(=O)O)CCCC2)C(=O)O)C=C14876.3Semi standard non polar33892256
Sampatrilat,4TMS,isomer #20C[Si](C)(C)OC1=CC=C(CC(NC(=O)C2(CC(CN(C(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NS(C)(=O)=O)[Si](C)(C)C)C(=O)O)CCCC2)C(=O)O)C=C15004.0Standard non polar33892256
Sampatrilat,4TMS,isomer #20C[Si](C)(C)OC1=CC=C(CC(NC(=O)C2(CC(CN(C(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NS(C)(=O)=O)[Si](C)(C)C)C(=O)O)CCCC2)C(=O)O)C=C16450.3Standard polar33892256
Sampatrilat,4TMS,isomer #21C[Si](C)(C)OC1=CC=C(CC(NC(=O)C2(CC(CNC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)S(C)(=O)=O)C(=O)O)CCCC2)C(=O)O)C=C14943.3Semi standard non polar33892256
Sampatrilat,4TMS,isomer #21C[Si](C)(C)OC1=CC=C(CC(NC(=O)C2(CC(CNC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)S(C)(=O)=O)C(=O)O)CCCC2)C(=O)O)C=C15209.9Standard non polar33892256
Sampatrilat,4TMS,isomer #21C[Si](C)(C)OC1=CC=C(CC(NC(=O)C2(CC(CNC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)S(C)(=O)=O)C(=O)O)CCCC2)C(=O)O)C=C16386.4Standard polar33892256
Sampatrilat,4TMS,isomer #22C[Si](C)(C)NCCCCC(C(=O)N(CC(CC1(C(=O)NC(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O)CCCC1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)S(C)(=O)=O4794.0Semi standard non polar33892256
Sampatrilat,4TMS,isomer #22C[Si](C)(C)NCCCCC(C(=O)N(CC(CC1(C(=O)NC(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O)CCCC1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)S(C)(=O)=O5141.8Standard non polar33892256
Sampatrilat,4TMS,isomer #22C[Si](C)(C)NCCCCC(C(=O)N(CC(CC1(C(=O)NC(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O)CCCC1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)S(C)(=O)=O6291.6Standard polar33892256
Sampatrilat,4TMS,isomer #23C[Si](C)(C)NCCCCC(C(=O)NCC(CC1(C(=O)N(C(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O)[Si](C)(C)C)CCCC1)C(=O)O)N([Si](C)(C)C)S(C)(=O)=O4696.0Semi standard non polar33892256
Sampatrilat,4TMS,isomer #23C[Si](C)(C)NCCCCC(C(=O)NCC(CC1(C(=O)N(C(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O)[Si](C)(C)C)CCCC1)C(=O)O)N([Si](C)(C)C)S(C)(=O)=O5106.4Standard non polar33892256
Sampatrilat,4TMS,isomer #23C[Si](C)(C)NCCCCC(C(=O)NCC(CC1(C(=O)N(C(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O)[Si](C)(C)C)CCCC1)C(=O)O)N([Si](C)(C)C)S(C)(=O)=O6231.5Standard polar33892256
Sampatrilat,4TMS,isomer #24C[Si](C)(C)NCCCCC(NS(C)(=O)=O)C(=O)N(CC(CC1(C(=O)N(C(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O)[Si](C)(C)C)CCCC1)C(=O)O)[Si](C)(C)C4633.7Semi standard non polar33892256
Sampatrilat,4TMS,isomer #24C[Si](C)(C)NCCCCC(NS(C)(=O)=O)C(=O)N(CC(CC1(C(=O)N(C(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O)[Si](C)(C)C)CCCC1)C(=O)O)[Si](C)(C)C4883.1Standard non polar33892256
Sampatrilat,4TMS,isomer #24C[Si](C)(C)NCCCCC(NS(C)(=O)=O)C(=O)N(CC(CC1(C(=O)N(C(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O)[Si](C)(C)C)CCCC1)C(=O)O)[Si](C)(C)C6294.6Standard polar33892256
Sampatrilat,4TMS,isomer #25C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C2(CC(CN(C(=O)C(CCCCN)N([Si](C)(C)C)S(C)(=O)=O)[Si](C)(C)C)C(=O)O)CCCC2)[Si](C)(C)C)C=C14603.4Semi standard non polar33892256
Sampatrilat,4TMS,isomer #25C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C2(CC(CN(C(=O)C(CCCCN)N([Si](C)(C)C)S(C)(=O)=O)[Si](C)(C)C)C(=O)O)CCCC2)[Si](C)(C)C)C=C15042.1Standard non polar33892256
Sampatrilat,4TMS,isomer #25C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C2(CC(CN(C(=O)C(CCCCN)N([Si](C)(C)C)S(C)(=O)=O)[Si](C)(C)C)C(=O)O)CCCC2)[Si](C)(C)C)C=C16623.1Standard polar33892256
Sampatrilat,4TMS,isomer #26C[Si](C)(C)OC(=O)C(CNC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NS(C)(=O)=O)CC1(C(=O)NC(CC2=CC=C(O)C=C2)C(=O)O[Si](C)(C)C)CCCC14679.3Semi standard non polar33892256
Sampatrilat,4TMS,isomer #26C[Si](C)(C)OC(=O)C(CNC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NS(C)(=O)=O)CC1(C(=O)NC(CC2=CC=C(O)C=C2)C(=O)O[Si](C)(C)C)CCCC14998.8Standard non polar33892256
Sampatrilat,4TMS,isomer #26C[Si](C)(C)OC(=O)C(CNC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NS(C)(=O)=O)CC1(C(=O)NC(CC2=CC=C(O)C=C2)C(=O)O[Si](C)(C)C)CCCC16490.2Standard polar33892256
Sampatrilat,4TMS,isomer #27C[Si](C)(C)NCCCCC(C(=O)NCC(CC1(C(=O)NC(CC2=CC=C(O)C=C2)C(=O)O[Si](C)(C)C)CCCC1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)S(C)(=O)=O4601.5Semi standard non polar33892256
Sampatrilat,4TMS,isomer #27C[Si](C)(C)NCCCCC(C(=O)NCC(CC1(C(=O)NC(CC2=CC=C(O)C=C2)C(=O)O[Si](C)(C)C)CCCC1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)S(C)(=O)=O5142.2Standard non polar33892256
Sampatrilat,4TMS,isomer #27C[Si](C)(C)NCCCCC(C(=O)NCC(CC1(C(=O)NC(CC2=CC=C(O)C=C2)C(=O)O[Si](C)(C)C)CCCC1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)S(C)(=O)=O6261.7Standard polar33892256
Sampatrilat,4TMS,isomer #28C[Si](C)(C)NCCCCC(NS(C)(=O)=O)C(=O)N(CC(CC1(C(=O)NC(CC2=CC=C(O)C=C2)C(=O)O[Si](C)(C)C)CCCC1)C(=O)O[Si](C)(C)C)[Si](C)(C)C4528.3Semi standard non polar33892256
Sampatrilat,4TMS,isomer #28C[Si](C)(C)NCCCCC(NS(C)(=O)=O)C(=O)N(CC(CC1(C(=O)NC(CC2=CC=C(O)C=C2)C(=O)O[Si](C)(C)C)CCCC1)C(=O)O[Si](C)(C)C)[Si](C)(C)C4908.4Standard non polar33892256
Sampatrilat,4TMS,isomer #28C[Si](C)(C)NCCCCC(NS(C)(=O)=O)C(=O)N(CC(CC1(C(=O)NC(CC2=CC=C(O)C=C2)C(=O)O[Si](C)(C)C)CCCC1)C(=O)O[Si](C)(C)C)[Si](C)(C)C6385.1Standard polar33892256
Sampatrilat,4TMS,isomer #29C[Si](C)(C)NCCCCC(NS(C)(=O)=O)C(=O)NCC(CC1(C(=O)N(C(CC2=CC=C(O)C=C2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)CCCC1)C(=O)O[Si](C)(C)C4498.1Semi standard non polar33892256
Sampatrilat,4TMS,isomer #29C[Si](C)(C)NCCCCC(NS(C)(=O)=O)C(=O)NCC(CC1(C(=O)N(C(CC2=CC=C(O)C=C2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)CCCC1)C(=O)O[Si](C)(C)C4883.7Standard non polar33892256
Sampatrilat,4TMS,isomer #29C[Si](C)(C)NCCCCC(NS(C)(=O)=O)C(=O)NCC(CC1(C(=O)N(C(CC2=CC=C(O)C=C2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)CCCC1)C(=O)O[Si](C)(C)C6345.2Standard polar33892256
Sampatrilat,4TMS,isomer #3C[Si](C)(C)OC(=O)C(CNC(=O)C(CCCCN)N([Si](C)(C)C)S(C)(=O)=O)CC1(C(=O)NC(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O[Si](C)(C)C)CCCC14507.7Semi standard non polar33892256
Sampatrilat,4TMS,isomer #3C[Si](C)(C)OC(=O)C(CNC(=O)C(CCCCN)N([Si](C)(C)C)S(C)(=O)=O)CC1(C(=O)NC(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O[Si](C)(C)C)CCCC15007.4Standard non polar33892256
Sampatrilat,4TMS,isomer #3C[Si](C)(C)OC(=O)C(CNC(=O)C(CCCCN)N([Si](C)(C)C)S(C)(=O)=O)CC1(C(=O)NC(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O[Si](C)(C)C)CCCC16614.7Standard polar33892256
Sampatrilat,4TMS,isomer #30C[Si](C)(C)OC(=O)C(CN(C(=O)C(CCCCN)N([Si](C)(C)C)S(C)(=O)=O)[Si](C)(C)C)CC1(C(=O)NC(CC2=CC=C(O)C=C2)C(=O)O[Si](C)(C)C)CCCC14489.4Semi standard non polar33892256
Sampatrilat,4TMS,isomer #30C[Si](C)(C)OC(=O)C(CN(C(=O)C(CCCCN)N([Si](C)(C)C)S(C)(=O)=O)[Si](C)(C)C)CC1(C(=O)NC(CC2=CC=C(O)C=C2)C(=O)O[Si](C)(C)C)CCCC15098.2Standard non polar33892256
Sampatrilat,4TMS,isomer #30C[Si](C)(C)OC(=O)C(CN(C(=O)C(CCCCN)N([Si](C)(C)C)S(C)(=O)=O)[Si](C)(C)C)CC1(C(=O)NC(CC2=CC=C(O)C=C2)C(=O)O[Si](C)(C)C)CCCC16794.8Standard polar33892256
Sampatrilat,4TMS,isomer #31C[Si](C)(C)OC(=O)C(CN(C(=O)C(CCCCN)NS(C)(=O)=O)[Si](C)(C)C)CC1(C(=O)N(C(CC2=CC=C(O)C=C2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)CCCC14363.4Semi standard non polar33892256
Sampatrilat,4TMS,isomer #31C[Si](C)(C)OC(=O)C(CN(C(=O)C(CCCCN)NS(C)(=O)=O)[Si](C)(C)C)CC1(C(=O)N(C(CC2=CC=C(O)C=C2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)CCCC14809.7Standard non polar33892256
Sampatrilat,4TMS,isomer #31C[Si](C)(C)OC(=O)C(CN(C(=O)C(CCCCN)NS(C)(=O)=O)[Si](C)(C)C)CC1(C(=O)N(C(CC2=CC=C(O)C=C2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)CCCC16919.5Standard polar33892256
Sampatrilat,4TMS,isomer #32C[Si](C)(C)OC(=O)C(CNC(=O)C(CCCCN)N([Si](C)(C)C)S(C)(=O)=O)CC1(C(=O)N(C(CC2=CC=C(O)C=C2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)CCCC14410.4Semi standard non polar33892256
Sampatrilat,4TMS,isomer #32C[Si](C)(C)OC(=O)C(CNC(=O)C(CCCCN)N([Si](C)(C)C)S(C)(=O)=O)CC1(C(=O)N(C(CC2=CC=C(O)C=C2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)CCCC15056.2Standard non polar33892256
Sampatrilat,4TMS,isomer #32C[Si](C)(C)OC(=O)C(CNC(=O)C(CCCCN)N([Si](C)(C)C)S(C)(=O)=O)CC1(C(=O)N(C(CC2=CC=C(O)C=C2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)CCCC16762.4Standard polar33892256
Sampatrilat,4TMS,isomer #33C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)C1(CC(CNC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NS(C)(=O)=O)C(=O)O)CCCC1)[Si](C)(C)C4718.9Semi standard non polar33892256
Sampatrilat,4TMS,isomer #33C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)C1(CC(CNC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NS(C)(=O)=O)C(=O)O)CCCC1)[Si](C)(C)C5021.1Standard non polar33892256
Sampatrilat,4TMS,isomer #33C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)C1(CC(CNC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NS(C)(=O)=O)C(=O)O)CCCC1)[Si](C)(C)C6525.8Standard polar33892256
Sampatrilat,4TMS,isomer #34C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C1(CC(CN(C(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NS(C)(=O)=O)[Si](C)(C)C)C(=O)O)CCCC14783.9Semi standard non polar33892256
Sampatrilat,4TMS,isomer #34C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C1(CC(CN(C(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NS(C)(=O)=O)[Si](C)(C)C)C(=O)O)CCCC15040.3Standard non polar33892256
Sampatrilat,4TMS,isomer #34C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C1(CC(CN(C(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NS(C)(=O)=O)[Si](C)(C)C)C(=O)O)CCCC16559.7Standard polar33892256
Sampatrilat,4TMS,isomer #35C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C1(CC(CNC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)S(C)(=O)=O)C(=O)O)CCCC14849.9Semi standard non polar33892256
Sampatrilat,4TMS,isomer #35C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C1(CC(CNC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)S(C)(=O)=O)C(=O)O)CCCC15250.4Standard non polar33892256
Sampatrilat,4TMS,isomer #35C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C1(CC(CNC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)S(C)(=O)=O)C(=O)O)CCCC16445.7Standard polar33892256
Sampatrilat,4TMS,isomer #36C[Si](C)(C)NCCCCC(C(=O)N(CC(CC1(C(=O)NC(CC2=CC=C(O)C=C2)C(=O)O[Si](C)(C)C)CCCC1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)S(C)(=O)=O4697.0Semi standard non polar33892256
Sampatrilat,4TMS,isomer #36C[Si](C)(C)NCCCCC(C(=O)N(CC(CC1(C(=O)NC(CC2=CC=C(O)C=C2)C(=O)O[Si](C)(C)C)CCCC1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)S(C)(=O)=O5182.3Standard non polar33892256
Sampatrilat,4TMS,isomer #36C[Si](C)(C)NCCCCC(C(=O)N(CC(CC1(C(=O)NC(CC2=CC=C(O)C=C2)C(=O)O[Si](C)(C)C)CCCC1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)S(C)(=O)=O6340.3Standard polar33892256
Sampatrilat,4TMS,isomer #37C[Si](C)(C)NCCCCC(C(=O)NCC(CC1(C(=O)N(C(CC2=CC=C(O)C=C2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)CCCC1)C(=O)O)N([Si](C)(C)C)S(C)(=O)=O4621.1Semi standard non polar33892256
Sampatrilat,4TMS,isomer #37C[Si](C)(C)NCCCCC(C(=O)NCC(CC1(C(=O)N(C(CC2=CC=C(O)C=C2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)CCCC1)C(=O)O)N([Si](C)(C)C)S(C)(=O)=O5156.6Standard non polar33892256
Sampatrilat,4TMS,isomer #37C[Si](C)(C)NCCCCC(C(=O)NCC(CC1(C(=O)N(C(CC2=CC=C(O)C=C2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)CCCC1)C(=O)O)N([Si](C)(C)C)S(C)(=O)=O6306.5Standard polar33892256
Sampatrilat,4TMS,isomer #38C[Si](C)(C)NCCCCC(NS(C)(=O)=O)C(=O)N(CC(CC1(C(=O)N(C(CC2=CC=C(O)C=C2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)CCCC1)C(=O)O)[Si](C)(C)C4544.3Semi standard non polar33892256
Sampatrilat,4TMS,isomer #38C[Si](C)(C)NCCCCC(NS(C)(=O)=O)C(=O)N(CC(CC1(C(=O)N(C(CC2=CC=C(O)C=C2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)CCCC1)C(=O)O)[Si](C)(C)C4926.8Standard non polar33892256
Sampatrilat,4TMS,isomer #38C[Si](C)(C)NCCCCC(NS(C)(=O)=O)C(=O)N(CC(CC1(C(=O)N(C(CC2=CC=C(O)C=C2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)CCCC1)C(=O)O)[Si](C)(C)C6420.3Standard polar33892256
Sampatrilat,4TMS,isomer #39C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)C1(CC(CN(C(=O)C(CCCCN)N([Si](C)(C)C)S(C)(=O)=O)[Si](C)(C)C)C(=O)O)CCCC1)[Si](C)(C)C4509.4Semi standard non polar33892256
Sampatrilat,4TMS,isomer #39C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)C1(CC(CN(C(=O)C(CCCCN)N([Si](C)(C)C)S(C)(=O)=O)[Si](C)(C)C)C(=O)O)CCCC1)[Si](C)(C)C5096.5Standard non polar33892256
Sampatrilat,4TMS,isomer #39C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)C1(CC(CN(C(=O)C(CCCCN)N([Si](C)(C)C)S(C)(=O)=O)[Si](C)(C)C)C(=O)O)CCCC1)[Si](C)(C)C6783.6Standard polar33892256
Sampatrilat,4TMS,isomer #4C[Si](C)(C)OC(=O)C(CNC(=O)C(CCCCN)NS(C)(=O)=O)CC1(C(=O)N(C(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)CCCC14417.7Semi standard non polar33892256
Sampatrilat,4TMS,isomer #4C[Si](C)(C)OC(=O)C(CNC(=O)C(CCCCN)NS(C)(=O)=O)CC1(C(=O)N(C(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)CCCC14732.6Standard non polar33892256
Sampatrilat,4TMS,isomer #4C[Si](C)(C)OC(=O)C(CNC(=O)C(CCCCN)NS(C)(=O)=O)CC1(C(=O)N(C(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)CCCC16703.8Standard polar33892256
Sampatrilat,4TMS,isomer #40C[Si](C)(C)OC(=O)C(CN(C(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NS(C)(=O)=O)[Si](C)(C)C)CC1(C(=O)NC(CC2=CC=C(O)C=C2)C(=O)O)CCCC14773.1Semi standard non polar33892256
Sampatrilat,4TMS,isomer #40C[Si](C)(C)OC(=O)C(CN(C(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NS(C)(=O)=O)[Si](C)(C)C)CC1(C(=O)NC(CC2=CC=C(O)C=C2)C(=O)O)CCCC15037.8Standard non polar33892256
Sampatrilat,4TMS,isomer #40C[Si](C)(C)OC(=O)C(CN(C(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NS(C)(=O)=O)[Si](C)(C)C)CC1(C(=O)NC(CC2=CC=C(O)C=C2)C(=O)O)CCCC16572.6Standard polar33892256
Sampatrilat,4TMS,isomer #41C[Si](C)(C)OC(=O)C(CNC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)S(C)(=O)=O)CC1(C(=O)NC(CC2=CC=C(O)C=C2)C(=O)O)CCCC14833.2Semi standard non polar33892256
Sampatrilat,4TMS,isomer #41C[Si](C)(C)OC(=O)C(CNC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)S(C)(=O)=O)CC1(C(=O)NC(CC2=CC=C(O)C=C2)C(=O)O)CCCC15242.8Standard non polar33892256
Sampatrilat,4TMS,isomer #41C[Si](C)(C)OC(=O)C(CNC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)S(C)(=O)=O)CC1(C(=O)NC(CC2=CC=C(O)C=C2)C(=O)O)CCCC16455.8Standard polar33892256
Sampatrilat,4TMS,isomer #42C[Si](C)(C)OC(=O)C(CNC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NS(C)(=O)=O)CC1(C(=O)N(C(CC2=CC=C(O)C=C2)C(=O)O)[Si](C)(C)C)CCCC14696.0Semi standard non polar33892256
Sampatrilat,4TMS,isomer #42C[Si](C)(C)OC(=O)C(CNC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NS(C)(=O)=O)CC1(C(=O)N(C(CC2=CC=C(O)C=C2)C(=O)O)[Si](C)(C)C)CCCC15003.8Standard non polar33892256
Sampatrilat,4TMS,isomer #42C[Si](C)(C)OC(=O)C(CNC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NS(C)(=O)=O)CC1(C(=O)N(C(CC2=CC=C(O)C=C2)C(=O)O)[Si](C)(C)C)CCCC16511.8Standard polar33892256
Sampatrilat,4TMS,isomer #43C[Si](C)(C)NCCCCC(C(=O)N(CC(CC1(C(=O)NC(CC2=CC=C(O)C=C2)C(=O)O)CCCC1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)S(C)(=O)=O4689.0Semi standard non polar33892256
Sampatrilat,4TMS,isomer #43C[Si](C)(C)NCCCCC(C(=O)N(CC(CC1(C(=O)NC(CC2=CC=C(O)C=C2)C(=O)O)CCCC1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)S(C)(=O)=O5180.5Standard non polar33892256
Sampatrilat,4TMS,isomer #43C[Si](C)(C)NCCCCC(C(=O)N(CC(CC1(C(=O)NC(CC2=CC=C(O)C=C2)C(=O)O)CCCC1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)S(C)(=O)=O6353.1Standard polar33892256
Sampatrilat,4TMS,isomer #44C[Si](C)(C)NCCCCC(C(=O)NCC(CC1(C(=O)N(C(CC2=CC=C(O)C=C2)C(=O)O)[Si](C)(C)C)CCCC1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)S(C)(=O)=O4603.5Semi standard non polar33892256
Sampatrilat,4TMS,isomer #44C[Si](C)(C)NCCCCC(C(=O)NCC(CC1(C(=O)N(C(CC2=CC=C(O)C=C2)C(=O)O)[Si](C)(C)C)CCCC1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)S(C)(=O)=O5140.8Standard non polar33892256
Sampatrilat,4TMS,isomer #44C[Si](C)(C)NCCCCC(C(=O)NCC(CC1(C(=O)N(C(CC2=CC=C(O)C=C2)C(=O)O)[Si](C)(C)C)CCCC1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)S(C)(=O)=O6291.8Standard polar33892256
Sampatrilat,4TMS,isomer #45C[Si](C)(C)NCCCCC(NS(C)(=O)=O)C(=O)N(CC(CC1(C(=O)N(C(CC2=CC=C(O)C=C2)C(=O)O)[Si](C)(C)C)CCCC1)C(=O)O[Si](C)(C)C)[Si](C)(C)C4533.6Semi standard non polar33892256
Sampatrilat,4TMS,isomer #45C[Si](C)(C)NCCCCC(NS(C)(=O)=O)C(=O)N(CC(CC1(C(=O)N(C(CC2=CC=C(O)C=C2)C(=O)O)[Si](C)(C)C)CCCC1)C(=O)O[Si](C)(C)C)[Si](C)(C)C4917.2Standard non polar33892256
Sampatrilat,4TMS,isomer #45C[Si](C)(C)NCCCCC(NS(C)(=O)=O)C(=O)N(CC(CC1(C(=O)N(C(CC2=CC=C(O)C=C2)C(=O)O)[Si](C)(C)C)CCCC1)C(=O)O[Si](C)(C)C)[Si](C)(C)C6408.3Standard polar33892256
Sampatrilat,4TMS,isomer #46C[Si](C)(C)OC(=O)C(CN(C(=O)C(CCCCN)N([Si](C)(C)C)S(C)(=O)=O)[Si](C)(C)C)CC1(C(=O)N(C(CC2=CC=C(O)C=C2)C(=O)O)[Si](C)(C)C)CCCC14501.0Semi standard non polar33892256
Sampatrilat,4TMS,isomer #46C[Si](C)(C)OC(=O)C(CN(C(=O)C(CCCCN)N([Si](C)(C)C)S(C)(=O)=O)[Si](C)(C)C)CC1(C(=O)N(C(CC2=CC=C(O)C=C2)C(=O)O)[Si](C)(C)C)CCCC15089.0Standard non polar33892256
Sampatrilat,4TMS,isomer #46C[Si](C)(C)OC(=O)C(CN(C(=O)C(CCCCN)N([Si](C)(C)C)S(C)(=O)=O)[Si](C)(C)C)CC1(C(=O)N(C(CC2=CC=C(O)C=C2)C(=O)O)[Si](C)(C)C)CCCC16767.1Standard polar33892256
Sampatrilat,4TMS,isomer #47C[Si](C)(C)N(CC(CC1(C(=O)NC(CC2=CC=C(O)C=C2)C(=O)O)CCCC1)C(=O)O)C(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)S(C)(=O)=O4917.7Semi standard non polar33892256
Sampatrilat,4TMS,isomer #47C[Si](C)(C)N(CC(CC1(C(=O)NC(CC2=CC=C(O)C=C2)C(=O)O)CCCC1)C(=O)O)C(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)S(C)(=O)=O5282.3Standard non polar33892256
Sampatrilat,4TMS,isomer #47C[Si](C)(C)N(CC(CC1(C(=O)NC(CC2=CC=C(O)C=C2)C(=O)O)CCCC1)C(=O)O)C(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)S(C)(=O)=O6524.0Standard polar33892256
Sampatrilat,4TMS,isomer #48C[Si](C)(C)N(C(=O)C1(CC(CNC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)S(C)(=O)=O)C(=O)O)CCCC1)C(CC1=CC=C(O)C=C1)C(=O)O4844.4Semi standard non polar33892256
Sampatrilat,4TMS,isomer #48C[Si](C)(C)N(C(=O)C1(CC(CNC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)S(C)(=O)=O)C(=O)O)CCCC1)C(CC1=CC=C(O)C=C1)C(=O)O5248.5Standard non polar33892256
Sampatrilat,4TMS,isomer #48C[Si](C)(C)N(C(=O)C1(CC(CNC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)S(C)(=O)=O)C(=O)O)CCCC1)C(CC1=CC=C(O)C=C1)C(=O)O6468.6Standard polar33892256
Sampatrilat,4TMS,isomer #49C[Si](C)(C)N(CC(CC1(C(=O)N(C(CC2=CC=C(O)C=C2)C(=O)O)[Si](C)(C)C)CCCC1)C(=O)O)C(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NS(C)(=O)=O4789.2Semi standard non polar33892256
Sampatrilat,4TMS,isomer #49C[Si](C)(C)N(CC(CC1(C(=O)N(C(CC2=CC=C(O)C=C2)C(=O)O)[Si](C)(C)C)CCCC1)C(=O)O)C(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NS(C)(=O)=O5046.8Standard non polar33892256
Sampatrilat,4TMS,isomer #49C[Si](C)(C)N(CC(CC1(C(=O)N(C(CC2=CC=C(O)C=C2)C(=O)O)[Si](C)(C)C)CCCC1)C(=O)O)C(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NS(C)(=O)=O6573.8Standard polar33892256
Sampatrilat,4TMS,isomer #5C[Si](C)(C)OC(=O)C(CNC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NS(C)(=O)=O)CC1(C(=O)NC(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O)CCCC14783.1Semi standard non polar33892256
Sampatrilat,4TMS,isomer #5C[Si](C)(C)OC(=O)C(CNC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NS(C)(=O)=O)CC1(C(=O)NC(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O)CCCC14959.8Standard non polar33892256
Sampatrilat,4TMS,isomer #5C[Si](C)(C)OC(=O)C(CNC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NS(C)(=O)=O)CC1(C(=O)NC(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O)CCCC16374.8Standard polar33892256
Sampatrilat,4TMS,isomer #50C[Si](C)(C)NCCCCC(C(=O)N(CC(CC1(C(=O)N(C(CC2=CC=C(O)C=C2)C(=O)O)[Si](C)(C)C)CCCC1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)S(C)(=O)=O4674.2Semi standard non polar33892256
Sampatrilat,4TMS,isomer #50C[Si](C)(C)NCCCCC(C(=O)N(CC(CC1(C(=O)N(C(CC2=CC=C(O)C=C2)C(=O)O)[Si](C)(C)C)CCCC1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)S(C)(=O)=O5182.0Standard non polar33892256
Sampatrilat,4TMS,isomer #50C[Si](C)(C)NCCCCC(C(=O)N(CC(CC1(C(=O)N(C(CC2=CC=C(O)C=C2)C(=O)O)[Si](C)(C)C)CCCC1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)S(C)(=O)=O6362.0Standard polar33892256
Sampatrilat,4TMS,isomer #6C[Si](C)(C)NCCCCC(C(=O)NCC(CC1(C(=O)NC(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O)CCCC1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)S(C)(=O)=O4707.8Semi standard non polar33892256
Sampatrilat,4TMS,isomer #6C[Si](C)(C)NCCCCC(C(=O)NCC(CC1(C(=O)NC(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O)CCCC1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)S(C)(=O)=O5097.1Standard non polar33892256
Sampatrilat,4TMS,isomer #6C[Si](C)(C)NCCCCC(C(=O)NCC(CC1(C(=O)NC(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O)CCCC1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)S(C)(=O)=O6214.7Standard polar33892256
Sampatrilat,4TMS,isomer #7C[Si](C)(C)NCCCCC(NS(C)(=O)=O)C(=O)N(CC(CC1(C(=O)NC(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O)CCCC1)C(=O)O[Si](C)(C)C)[Si](C)(C)C4636.8Semi standard non polar33892256
Sampatrilat,4TMS,isomer #7C[Si](C)(C)NCCCCC(NS(C)(=O)=O)C(=O)N(CC(CC1(C(=O)NC(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O)CCCC1)C(=O)O[Si](C)(C)C)[Si](C)(C)C4871.7Standard non polar33892256
Sampatrilat,4TMS,isomer #7C[Si](C)(C)NCCCCC(NS(C)(=O)=O)C(=O)N(CC(CC1(C(=O)NC(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O)CCCC1)C(=O)O[Si](C)(C)C)[Si](C)(C)C6280.9Standard polar33892256
Sampatrilat,4TMS,isomer #8C[Si](C)(C)NCCCCC(NS(C)(=O)=O)C(=O)NCC(CC1(C(=O)N(C(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O)[Si](C)(C)C)CCCC1)C(=O)O[Si](C)(C)C4576.4Semi standard non polar33892256
Sampatrilat,4TMS,isomer #8C[Si](C)(C)NCCCCC(NS(C)(=O)=O)C(=O)NCC(CC1(C(=O)N(C(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O)[Si](C)(C)C)CCCC1)C(=O)O[Si](C)(C)C4843.6Standard non polar33892256
Sampatrilat,4TMS,isomer #8C[Si](C)(C)NCCCCC(NS(C)(=O)=O)C(=O)NCC(CC1(C(=O)N(C(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O)[Si](C)(C)C)CCCC1)C(=O)O[Si](C)(C)C6212.3Standard polar33892256
Sampatrilat,4TMS,isomer #9C[Si](C)(C)OC(=O)C(CN(C(=O)C(CCCCN)N([Si](C)(C)C)S(C)(=O)=O)[Si](C)(C)C)CC1(C(=O)NC(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O)CCCC14613.6Semi standard non polar33892256
Sampatrilat,4TMS,isomer #9C[Si](C)(C)OC(=O)C(CN(C(=O)C(CCCCN)N([Si](C)(C)C)S(C)(=O)=O)[Si](C)(C)C)CC1(C(=O)NC(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O)CCCC15055.8Standard non polar33892256
Sampatrilat,4TMS,isomer #9C[Si](C)(C)OC(=O)C(CN(C(=O)C(CCCCN)N([Si](C)(C)C)S(C)(=O)=O)[Si](C)(C)C)CC1(C(=O)NC(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O)CCCC16654.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Sampatrilat GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sampatrilat GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sampatrilat GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sampatrilat GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sampatrilat GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sampatrilat GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sampatrilat GC-MS (TMS_1_7) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sampatrilat GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sampatrilat GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sampatrilat GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sampatrilat GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sampatrilat GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sampatrilat GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sampatrilat GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sampatrilat GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sampatrilat GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sampatrilat GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sampatrilat GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sampatrilat GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sampatrilat GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sampatrilat GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sampatrilat GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sampatrilat GC-MS (TMS_2_16) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sampatrilat GC-MS (TMS_2_17) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sampatrilat GC-MS (TMS_2_18) - 70eV, PositiveNot Available2021-11-05Wishart 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 ID19528192
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound20725583
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 ]