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Showing metabocard for Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl- (HMDB0253933)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 12:50:14 UTC
Update Date2021-09-26 23:07:31 UTC
HMDB IDHMDB0253933
Secondary Accession NumbersNone
Metabolite Identification
Common NameGlycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-
Description2-amino-4-({[(carboxymethyl)-C-hydroxycarbonimidoyl][1-methyl-4-(nitrososulfanyl)piperidin-4-yl]methyl}-C-hydroxycarbonimidoyl)butanoic acid belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review very few articles have been published on 2-amino-4-({[(carboxymethyl)-C-hydroxycarbonimidoyl][1-methyl-4-(nitrososulfanyl)piperidin-4-yl]methyl}-C-hydroxycarbonimidoyl)butanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Glycine, l-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl- 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 HMDB0253933 (Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-)


  Mrv1652309112114502D          

 28 28  0  0  0  0            999 V2000
    1.0796   10.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9520   10.0382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5941    9.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4666    8.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6969    8.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0548    8.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1824    9.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9670    7.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4269    7.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832    7.1607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6969    6.2253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1569    5.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4269    4.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2370    4.6662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1132    4.1984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7771    7.4726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0472    6.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5071    6.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573    6.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1273    5.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9375    5.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2075    4.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0177    4.6662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6674    4.1984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4776    6.2253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2017    7.7482    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6174    7.8472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1126    7.1874    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
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 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
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
Download

3D MOL for HMDB0253933 (Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-)

HMDB0253933
     RDKit          3D
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-
 53 53  0  0  0  0  0  0  0  0999 V2000
   -3.8090   -3.2585   -1.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9000   -2.1613   -1.0923 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2435   -1.0009   -1.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4316    0.1759   -1.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4342   -0.2436   -0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2738   -0.6141    1.2476 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9604    0.8512    1.8994 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0211    1.2074    1.4658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4227    0.8520   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5330    0.3096    0.9346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9377    0.2398    0.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808    0.6569   -0.4897 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8995   -0.2851    1.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2738   -0.5714    1.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3333   -1.6646    0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5942   -1.3734   -1.0627 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7491   -2.0519   -0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5406   -2.3375    0.7285 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1672   -2.0903   -1.4926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0115    2.0848    0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7738    2.3697    1.7296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8081    2.9577   -0.2363 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3622    4.1606    0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2311    4.9809    0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0163    4.6769    0.7246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5040    6.1874    1.5132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6380   -1.4657   -0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5278   -2.5217   -1.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5109   -3.2374   -0.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2775   -4.2358   -1.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4122   -3.2172   -2.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0145   -1.1037   -2.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3345   -0.8363   -1.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9376    0.7154   -2.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1736    0.8413   -0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1833    1.1295   -0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2143   -0.0247    1.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5038   -1.2602    2.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9034    0.3981    2.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8900   -0.8564    2.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7213    0.3801    0.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8874   -2.5947    0.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1879   -0.9513   -1.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1051   -2.2152   -1.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8803   -1.4439   -1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0243    2.8194   -1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9810    4.7459   -0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9321    3.8607    1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2235    6.2290    2.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2001   -1.8947    0.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2127   -1.2024   -1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204   -2.5944   -2.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2873   -3.5220   -0.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
  9 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
  5 27  1  0
 27 28  1  0
 28  2  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  9 36  1  0
 10 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 19 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 26 49  1  0
 27 50  1  0
 27 51  1  0
 28 52  1  0
 28 53  1  0
M  END
Download

3D SDF for HMDB0253933 (Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-)


  Mrv1652309112114502D          

 28 28  0  0  0  0            999 V2000
    1.0796   10.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9520   10.0382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5941    9.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4666    8.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6969    8.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0548    8.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1824    9.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9670    7.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4269    7.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832    7.1607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6969    6.2253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1569    5.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4269    4.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2370    4.6662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1132    4.1984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7771    7.4726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0472    6.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5071    6.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573    6.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1273    5.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9375    5.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2075    4.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0177    4.6662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6674    4.1984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4776    6.2253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2017    7.7482    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6174    7.8472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1126    7.1874    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
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 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
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253933

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1CCC(CC1)(SN=O)C(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H25N5O7S/c1-20-6-4-15(5-7-20,28-19-27)12(13(24)17-8-11(22)23)18-10(21)3-2-9(16)14(25)26/h9,12H,2-8,16H2,1H3,(H,17,24)(H,18,21)(H,22,23)(H,25,26)

> <INCHI_KEY>
KRTHUBMGFKGGAJ-UHFFFAOYSA-N

> <FORMULA>
C15H25N5O7S

> <MOLECULAR_WEIGHT>
419.45

> <EXACT_MASS>
419.147469339

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
40.61049815042029

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-({[(carboxymethyl)carbamoyl][1-methyl-4-(nitrososulfanyl)piperidin-4-yl]methyl}carbamoyl)butanoic acid

> <ALOGPS_LOGP>
-2.37

> <JCHEM_LOGP>
-7.154407694461808

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.1632820368996986

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.595247346757997

> <JCHEM_PKA_STRONGEST_BASIC>
9.318691305526333

> <JCHEM_POLAR_SURFACE_AREA>
191.49

> <JCHEM_REFRACTIVITY>
99.65899999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-{[(carboxymethylcarbamoyl)[1-methyl-4-(nitrososulfanyl)piperidin-4-yl]methyl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0253933 (Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-)

HMDB0253933
     RDKit          3D
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-
 53 53  0  0  0  0  0  0  0  0999 V2000
   -3.8090   -3.2585   -1.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9000   -2.1613   -1.0923 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2435   -1.0009   -1.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4316    0.1759   -1.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4342   -0.2436   -0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2738   -0.6141    1.2476 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9604    0.8512    1.8994 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0211    1.2074    1.4658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4227    0.8520   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5330    0.3096    0.9346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9377    0.2398    0.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808    0.6569   -0.4897 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8995   -0.2851    1.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2738   -0.5714    1.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3333   -1.6646    0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5942   -1.3734   -1.0627 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7491   -2.0519   -0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5406   -2.3375    0.7285 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1672   -2.0903   -1.4926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0115    2.0848    0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7738    2.3697    1.7296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8081    2.9577   -0.2363 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3622    4.1606    0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2311    4.9809    0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0163    4.6769    0.7246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5040    6.1874    1.5132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6380   -1.4657   -0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5278   -2.5217   -1.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5109   -3.2374   -0.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2775   -4.2358   -1.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4122   -3.2172   -2.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0145   -1.1037   -2.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3345   -0.8363   -1.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9376    0.7154   -2.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1736    0.8413   -0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1833    1.1295   -0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2143   -0.0247    1.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5038   -1.2602    2.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9034    0.3981    2.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8900   -0.8564    2.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7213    0.3801    0.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8874   -2.5947    0.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1879   -0.9513   -1.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1051   -2.2152   -1.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8803   -1.4439   -1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0243    2.8194   -1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9810    4.7459   -0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9321    3.8607    1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2235    6.2290    2.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2001   -1.8947    0.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2127   -1.2024   -1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204   -2.5944   -2.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2873   -3.5220   -0.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
  9 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
  5 27  1  0
 27 28  1  0
 28  2  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  9 36  1  0
 10 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 19 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 26 49  1  0
 27 50  1  0
 27 51  1  0
 28 52  1  0
 28 53  1  0
M  END
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PDB for HMDB0253933 (Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-)

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       2.015  20.259   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       1.777  18.738   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       2.976  17.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.738  16.250   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.301  15.695   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.102  16.662   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.340  18.183   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.805  14.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.797  13.076   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.715  13.367   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       1.301  11.620   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       0.293  10.456   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.797   9.001   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.309   8.710   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -0.211   7.837   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0       3.317  13.949   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       3.821  12.494   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.813  11.329   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.334  12.203   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.838  10.747   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.350  10.456   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.854   9.001   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.366   8.710   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.846   7.837   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0       8.358  11.620   0.000  0.00  0.00           N+0
HETATM   26  S   UNK     0       0.376  14.463   0.000  0.00  0.00           S+0
HETATM   27  N   UNK     0      -1.152  14.648   0.000  0.00  0.00           N+0
HETATM   28  O   UNK     0      -2.077  13.417   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8   26                                             
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   16                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    8   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   25                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   21                                                            
CONECT   26    5   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   56    0
END
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3D PDB for HMDB0253933 (Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-)

COMPND    HMDB0253933
HETATM    1  C1  UNL     1      -3.809  -3.258  -1.258  1.00  0.00           C  
HETATM    2  N1  UNL     1      -2.900  -2.161  -1.092  1.00  0.00           N  
HETATM    3  C2  UNL     1      -3.244  -1.001  -1.884  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.432   0.176  -1.346  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.434  -0.244  -0.341  1.00  0.00           C  
HETATM    6  S1  UNL     1      -2.274  -0.614   1.248  1.00  0.00           S  
HETATM    7  N2  UNL     1      -2.960   0.851   1.899  1.00  0.00           N  
HETATM    8  O1  UNL     1      -4.021   1.207   1.466  1.00  0.00           O  
HETATM    9  C5  UNL     1      -0.423   0.852  -0.067  1.00  0.00           C  
HETATM   10  N3  UNL     1       0.533   0.310   0.935  1.00  0.00           N  
HETATM   11  C6  UNL     1       1.938   0.240   0.638  1.00  0.00           C  
HETATM   12  O2  UNL     1       2.281   0.657  -0.490  1.00  0.00           O  
HETATM   13  C7  UNL     1       2.900  -0.285   1.593  1.00  0.00           C  
HETATM   14  C8  UNL     1       4.274  -0.571   1.138  1.00  0.00           C  
HETATM   15  C9  UNL     1       4.333  -1.665   0.127  1.00  0.00           C  
HETATM   16  N4  UNL     1       3.594  -1.373  -1.063  1.00  0.00           N  
HETATM   17  C10 UNL     1       5.749  -2.052  -0.189  1.00  0.00           C  
HETATM   18  O3  UNL     1       6.541  -2.337   0.728  1.00  0.00           O  
HETATM   19  O4  UNL     1       6.167  -2.090  -1.493  1.00  0.00           O  
HETATM   20  C11 UNL     1      -1.012   2.085   0.498  1.00  0.00           C  
HETATM   21  O5  UNL     1      -0.774   2.370   1.730  1.00  0.00           O  
HETATM   22  N5  UNL     1      -1.808   2.958  -0.236  1.00  0.00           N  
HETATM   23  C12 UNL     1      -2.362   4.161   0.399  1.00  0.00           C  
HETATM   24  C13 UNL     1      -1.231   4.981   0.865  1.00  0.00           C  
HETATM   25  O6  UNL     1      -0.016   4.677   0.725  1.00  0.00           O  
HETATM   26  O7  UNL     1      -1.504   6.187   1.513  1.00  0.00           O  
HETATM   27  C14 UNL     1      -0.638  -1.466  -0.760  1.00  0.00           C  
HETATM   28  C15 UNL     1      -1.528  -2.522  -1.372  1.00  0.00           C  
HETATM   29  H1  UNL     1      -4.511  -3.237  -0.391  1.00  0.00           H  
HETATM   30  H2  UNL     1      -3.277  -4.236  -1.186  1.00  0.00           H  
HETATM   31  H3  UNL     1      -4.412  -3.217  -2.166  1.00  0.00           H  
HETATM   32  H4  UNL     1      -3.015  -1.104  -2.947  1.00  0.00           H  
HETATM   33  H5  UNL     1      -4.334  -0.836  -1.784  1.00  0.00           H  
HETATM   34  H6  UNL     1      -1.938   0.715  -2.164  1.00  0.00           H  
HETATM   35  H7  UNL     1      -3.174   0.841  -0.868  1.00  0.00           H  
HETATM   36  H8  UNL     1       0.183   1.130  -0.945  1.00  0.00           H  
HETATM   37  H9  UNL     1       0.214  -0.025   1.854  1.00  0.00           H  
HETATM   38  H10 UNL     1       2.504  -1.260   2.036  1.00  0.00           H  
HETATM   39  H11 UNL     1       2.903   0.398   2.504  1.00  0.00           H  
HETATM   40  H12 UNL     1       4.890  -0.856   2.042  1.00  0.00           H  
HETATM   41  H13 UNL     1       4.721   0.380   0.746  1.00  0.00           H  
HETATM   42  H14 UNL     1       3.887  -2.595   0.561  1.00  0.00           H  
HETATM   43  H15 UNL     1       4.188  -0.951  -1.814  1.00  0.00           H  
HETATM   44  H16 UNL     1       3.105  -2.215  -1.455  1.00  0.00           H  
HETATM   45  H17 UNL     1       6.880  -1.444  -1.795  1.00  0.00           H  
HETATM   46  H18 UNL     1      -2.024   2.819  -1.229  1.00  0.00           H  
HETATM   47  H19 UNL     1      -2.981   4.746  -0.292  1.00  0.00           H  
HETATM   48  H20 UNL     1      -2.932   3.861   1.327  1.00  0.00           H  
HETATM   49  H21 UNL     1      -2.224   6.229   2.225  1.00  0.00           H  
HETATM   50  H22 UNL     1      -0.200  -1.895   0.165  1.00  0.00           H  
HETATM   51  H23 UNL     1       0.213  -1.202  -1.418  1.00  0.00           H  
HETATM   52  H24 UNL     1      -1.320  -2.594  -2.460  1.00  0.00           H  
HETATM   53  H25 UNL     1      -1.287  -3.522  -0.945  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   28
CONECT    3    4   32   33
CONECT    4    5   34   35
CONECT    5    6    9   27
CONECT    6    7
CONECT    7    8    8
CONECT    9   10   20   36
CONECT   10   11   37
CONECT   11   12   12   13
CONECT   13   14   38   39
CONECT   14   15   40   41
CONECT   15   16   17   42
CONECT   16   43   44
CONECT   17   18   18   19
CONECT   19   45
CONECT   20   21   21   22
CONECT   22   23   46
CONECT   23   24   47   48
CONECT   24   25   25   26
CONECT   26   49
CONECT   27   28   50   51
CONECT   28   52   53
END
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SMILES for HMDB0253933 (Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-)

CN1CCC(CC1)(SN=O)C(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
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INCHI for HMDB0253933 (Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-)

InChI=1S/C15H25N5O7S/c1-20-6-4-15(5-7-20,28-19-27)12(13(24)17-8-11(22)23)18-10(21)3-2-9(16)14(25)26/h9,12H,2-8,16H2,1H3,(H,17,24)(H,18,21)(H,22,23)(H,25,26)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Amino-4-({[(carboxymethyl)-C-hydroxycarbonimidoyl][1-methyl-4-(nitrososulfanyl)piperidin-4-yl]methyl}-C-hydroxycarbonimidoyl)butanoateGenerator
2-Amino-4-({[(carboxymethyl)-C-hydroxycarbonimidoyl][1-methyl-4-(nitrososulphanyl)piperidin-4-yl]methyl}-C-hydroxycarbonimidoyl)butanoateGenerator
2-Amino-4-({[(carboxymethyl)-C-hydroxycarbonimidoyl][1-methyl-4-(nitrososulphanyl)piperidin-4-yl]methyl}-C-hydroxycarbonimidoyl)butanoic acidGenerator
Chemical FormulaC15H25N5O7S
Average Molecular Weight419.45
Monoisotopic Molecular Weight419.147469339
IUPAC Name2-amino-4-({[(carboxymethyl)carbamoyl][1-methyl-4-(nitrososulfanyl)piperidin-4-yl]methyl}carbamoyl)butanoic acid
Traditional Name2-amino-4-{[(carboxymethylcarbamoyl)[1-methyl-4-(nitrososulfanyl)piperidin-4-yl]methyl]carbamoyl}butanoic acid
CAS Registry NumberNot Available
SMILES
CN1CCC(CC1)(SN=O)C(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
InChI Identifier
InChI=1S/C15H25N5O7S/c1-20-6-4-15(5-7-20,28-19-27)12(13(24)17-8-11(22)23)18-10(21)3-2-9(16)14(25)26/h9,12H,2-8,16H2,1H3,(H,17,24)(H,18,21)(H,22,23)(H,25,26)
InChI KeyKRTHUBMGFKGGAJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassDiterpenoids
Direct ParentDiterpenoids
Alternative Parents
Substituents
  • Diterpenoid
  • Labdane diterpenoid
  • Polycyclic hydrocarbon
  • Saturated hydrocarbon
  • Hydrocarbon
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic 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-2.4ALOGPS
logP-7.2ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)1.6ChemAxon
pKa (Strongest Basic)9.32ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area191.49 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity99.66 m³·mol⁻¹ChemAxon
Polarizability40.61 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+193.2530932474
DeepCCS[M-H]-190.36930932474
DeepCCS[M-2H]-225.60230932474
DeepCCS[M+Na]+201.89130932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-CN1CCC(CC1)(SN=O)C(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O3339.6Standard polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-CN1CCC(CC1)(SN=O)C(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O2834.4Standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-CN1CCC(CC1)(SN=O)C(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O3732.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TMS,isomer #1CN1CCC(SN=O)(C(NC(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)CC13337.2Semi standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TMS,isomer #1CN1CCC(SN=O)(C(NC(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)CC13240.4Standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TMS,isomer #1CN1CCC(SN=O)(C(NC(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)CC14986.7Standard polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TMS,isomer #10CN1CCC(SN=O)(C(NC(=O)CCC(N[Si](C)(C)C)C(=O)O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)CC13327.8Semi standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TMS,isomer #10CN1CCC(SN=O)(C(NC(=O)CCC(N[Si](C)(C)C)C(=O)O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)CC13250.6Standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TMS,isomer #10CN1CCC(SN=O)(C(NC(=O)CCC(N[Si](C)(C)C)C(=O)O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)CC14976.4Standard polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TMS,isomer #11CN1CCC(SN=O)(C(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C)CC13262.0Semi standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TMS,isomer #11CN1CCC(SN=O)(C(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C)CC13261.3Standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TMS,isomer #11CN1CCC(SN=O)(C(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C)CC15608.5Standard polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TMS,isomer #12CN1CCC(SN=O)(C(C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)CC13300.9Semi standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TMS,isomer #12CN1CCC(SN=O)(C(C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)CC13266.3Standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TMS,isomer #12CN1CCC(SN=O)(C(C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)CC14960.5Standard polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TMS,isomer #13CN1CCC(SN=O)(C(C(=O)NCC(=O)O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CC13453.5Semi standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TMS,isomer #13CN1CCC(SN=O)(C(C(=O)NCC(=O)O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CC13314.9Standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TMS,isomer #13CN1CCC(SN=O)(C(C(=O)NCC(=O)O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CC15089.4Standard polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TMS,isomer #14CN1CCC(SN=O)(C(NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)CC13483.6Semi standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TMS,isomer #14CN1CCC(SN=O)(C(NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)CC13320.3Standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TMS,isomer #14CN1CCC(SN=O)(C(NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)CC14999.4Standard polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TMS,isomer #2CN1CCC(SN=O)(C(C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)CC13227.4Semi standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TMS,isomer #2CN1CCC(SN=O)(C(C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)CC13224.3Standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TMS,isomer #2CN1CCC(SN=O)(C(C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)CC15540.3Standard polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TMS,isomer #3CN1CCC(SN=O)(C(NC(=O)CCC(N)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)CC13261.0Semi standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TMS,isomer #3CN1CCC(SN=O)(C(NC(=O)CCC(N)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)CC13220.4Standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TMS,isomer #3CN1CCC(SN=O)(C(NC(=O)CCC(N)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)CC15518.1Standard polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TMS,isomer #4CN1CCC(SN=O)(C(C(=O)NCC(=O)O)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)CC13303.0Semi standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TMS,isomer #4CN1CCC(SN=O)(C(C(=O)NCC(=O)O)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)CC13237.9Standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TMS,isomer #4CN1CCC(SN=O)(C(C(=O)NCC(=O)O)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)CC14951.8Standard polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TMS,isomer #5CN1CCC(SN=O)(C(NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O)CC13485.5Semi standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TMS,isomer #5CN1CCC(SN=O)(C(NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O)CC13275.8Standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TMS,isomer #5CN1CCC(SN=O)(C(NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O)CC15053.2Standard polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TMS,isomer #6CN1CCC(SN=O)(C(NC(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)CC13340.2Semi standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TMS,isomer #6CN1CCC(SN=O)(C(NC(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)CC13242.8Standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TMS,isomer #6CN1CCC(SN=O)(C(NC(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)CC14869.9Standard polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TMS,isomer #7CN1CCC(SN=O)(C(C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)CC13255.4Semi standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TMS,isomer #7CN1CCC(SN=O)(C(C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)CC13229.9Standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TMS,isomer #7CN1CCC(SN=O)(C(C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)CC15420.5Standard polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TMS,isomer #8CN1CCC(SN=O)(C(C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)CC13296.0Semi standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TMS,isomer #8CN1CCC(SN=O)(C(C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)CC13256.9Standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TMS,isomer #8CN1CCC(SN=O)(C(C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)CC15016.2Standard polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TMS,isomer #9CN1CCC(SN=O)(C(NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)CC13468.8Semi standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TMS,isomer #9CN1CCC(SN=O)(C(NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)CC13311.8Standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TMS,isomer #9CN1CCC(SN=O)(C(NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)CC15087.9Standard polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,4TMS,isomer #1CN1CCC(SN=O)(C(C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)CC13276.4Semi standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,4TMS,isomer #1CN1CCC(SN=O)(C(C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)CC13295.7Standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,4TMS,isomer #1CN1CCC(SN=O)(C(C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)CC14561.1Standard polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,4TMS,isomer #10CN1CCC(SN=O)(C(NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)CC13439.6Semi standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,4TMS,isomer #10CN1CCC(SN=O)(C(NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)CC13358.3Standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,4TMS,isomer #10CN1CCC(SN=O)(C(NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)CC14686.9Standard polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,4TMS,isomer #11CN1CCC(SN=O)(C(C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CC13453.7Semi standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,4TMS,isomer #11CN1CCC(SN=O)(C(C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CC13388.0Standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,4TMS,isomer #11CN1CCC(SN=O)(C(C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CC14691.2Standard polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,4TMS,isomer #2CN1CCC(SN=O)(C(NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)CC13460.3Semi standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,4TMS,isomer #2CN1CCC(SN=O)(C(NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)CC13329.3Standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,4TMS,isomer #2CN1CCC(SN=O)(C(NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)CC14700.4Standard polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,4TMS,isomer #3CN1CCC(SN=O)(C(NC(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)CC13298.6Semi standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,4TMS,isomer #3CN1CCC(SN=O)(C(NC(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)CC13290.0Standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,4TMS,isomer #3CN1CCC(SN=O)(C(NC(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)CC14548.8Standard polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,4TMS,isomer #4CN1CCC(SN=O)(C(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)CC13238.9Semi standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,4TMS,isomer #4CN1CCC(SN=O)(C(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)CC13272.6Standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,4TMS,isomer #4CN1CCC(SN=O)(C(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)CC15215.9Standard polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,4TMS,isomer #5CN1CCC(SN=O)(C(C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)CC13299.4Semi standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,4TMS,isomer #5CN1CCC(SN=O)(C(C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)CC13306.0Standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,4TMS,isomer #5CN1CCC(SN=O)(C(C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)CC14536.0Standard polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,4TMS,isomer #6CN1CCC(SN=O)(C(C(=O)NCC(=O)O)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CC13458.5Semi standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,4TMS,isomer #6CN1CCC(SN=O)(C(C(=O)NCC(=O)O)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CC13341.6Standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,4TMS,isomer #6CN1CCC(SN=O)(C(C(=O)NCC(=O)O)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CC14693.4Standard polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,4TMS,isomer #7CN1CCC(SN=O)(C(NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)CC13465.6Semi standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,4TMS,isomer #7CN1CCC(SN=O)(C(NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)CC13339.4Standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,4TMS,isomer #7CN1CCC(SN=O)(C(NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)CC14630.0Standard polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,4TMS,isomer #8CN1CCC(SN=O)(C(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)CC13300.2Semi standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,4TMS,isomer #8CN1CCC(SN=O)(C(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)CC13312.9Standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,4TMS,isomer #8CN1CCC(SN=O)(C(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)CC14629.6Standard polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,4TMS,isomer #9CN1CCC(SN=O)(C(C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CC13436.7Semi standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,4TMS,isomer #9CN1CCC(SN=O)(C(C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CC13367.1Standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,4TMS,isomer #9CN1CCC(SN=O)(C(C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CC14714.7Standard polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,5TMS,isomer #1CN1CCC(SN=O)(C(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)CC13283.5Semi standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,5TMS,isomer #1CN1CCC(SN=O)(C(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)CC13347.4Standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,5TMS,isomer #1CN1CCC(SN=O)(C(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)CC14181.2Standard polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,5TMS,isomer #2CN1CCC(SN=O)(C(C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CC13455.5Semi standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,5TMS,isomer #2CN1CCC(SN=O)(C(C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CC13385.4Standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,5TMS,isomer #2CN1CCC(SN=O)(C(C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CC14302.8Standard polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,5TMS,isomer #3CN1CCC(SN=O)(C(NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)CC13440.0Semi standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,5TMS,isomer #3CN1CCC(SN=O)(C(NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)CC13376.9Standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,5TMS,isomer #3CN1CCC(SN=O)(C(NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)CC14288.8Standard polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,5TMS,isomer #4CN1CCC(SN=O)(C(C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CC13480.8Semi standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,5TMS,isomer #4CN1CCC(SN=O)(C(C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CC13408.6Standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,5TMS,isomer #4CN1CCC(SN=O)(C(C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CC14303.4Standard polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,5TMS,isomer #5CN1CCC(SN=O)(C(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CC13461.5Semi standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,5TMS,isomer #5CN1CCC(SN=O)(C(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CC13422.6Standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,5TMS,isomer #5CN1CCC(SN=O)(C(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CC14356.6Standard polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,6TMS,isomer #1CN1CCC(SN=O)(C(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CC13464.3Semi standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,6TMS,isomer #1CN1CCC(SN=O)(C(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CC13439.1Standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,6TMS,isomer #1CN1CCC(SN=O)(C(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CC13989.8Standard polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TBDMS,isomer #1CN1CCC(SN=O)(C(NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)CC13946.6Semi standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TBDMS,isomer #1CN1CCC(SN=O)(C(NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)CC13751.3Standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TBDMS,isomer #1CN1CCC(SN=O)(C(NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)CC14895.1Standard polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TBDMS,isomer #10CN1CCC(SN=O)(C(NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC13946.8Semi standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TBDMS,isomer #10CN1CCC(SN=O)(C(NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC13760.6Standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TBDMS,isomer #10CN1CCC(SN=O)(C(NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC14920.1Standard polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TBDMS,isomer #11CN1CCC(SN=O)(C(C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C)CC13925.6Semi standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TBDMS,isomer #11CN1CCC(SN=O)(C(C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C)CC13760.9Standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TBDMS,isomer #11CN1CCC(SN=O)(C(C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C)CC15437.4Standard polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TBDMS,isomer #12CN1CCC(SN=O)(C(C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)CC13953.8Semi standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TBDMS,isomer #12CN1CCC(SN=O)(C(C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)CC13757.1Standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TBDMS,isomer #12CN1CCC(SN=O)(C(C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)CC14920.9Standard polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TBDMS,isomer #13CN1CCC(SN=O)(C(C(=O)NCC(=O)O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC14094.6Semi standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TBDMS,isomer #13CN1CCC(SN=O)(C(C(=O)NCC(=O)O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC13792.5Standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TBDMS,isomer #13CN1CCC(SN=O)(C(C(=O)NCC(=O)O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC14991.3Standard polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TBDMS,isomer #14CN1CCC(SN=O)(C(NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)CC14111.4Semi standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TBDMS,isomer #14CN1CCC(SN=O)(C(NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)CC13795.2Standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TBDMS,isomer #14CN1CCC(SN=O)(C(NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)CC14943.9Standard polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TBDMS,isomer #2CN1CCC(SN=O)(C(C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC13874.4Semi standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TBDMS,isomer #2CN1CCC(SN=O)(C(C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC13731.5Standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TBDMS,isomer #2CN1CCC(SN=O)(C(C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC15364.7Standard polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TBDMS,isomer #3CN1CCC(SN=O)(C(NC(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC13887.0Semi standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TBDMS,isomer #3CN1CCC(SN=O)(C(NC(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC13739.2Standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TBDMS,isomer #3CN1CCC(SN=O)(C(NC(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC15370.8Standard polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TBDMS,isomer #4CN1CCC(SN=O)(C(C(=O)NCC(=O)O)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC13912.0Semi standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TBDMS,isomer #4CN1CCC(SN=O)(C(C(=O)NCC(=O)O)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC13739.3Standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TBDMS,isomer #4CN1CCC(SN=O)(C(C(=O)NCC(=O)O)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC14890.6Standard polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TBDMS,isomer #5CN1CCC(SN=O)(C(NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O)CC14097.5Semi standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TBDMS,isomer #5CN1CCC(SN=O)(C(NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O)CC13787.8Standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TBDMS,isomer #5CN1CCC(SN=O)(C(NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O)CC14969.3Standard polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TBDMS,isomer #6CN1CCC(SN=O)(C(NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)CC13946.2Semi standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TBDMS,isomer #6CN1CCC(SN=O)(C(NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)CC13745.4Standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TBDMS,isomer #6CN1CCC(SN=O)(C(NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)CC14851.0Standard polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TBDMS,isomer #7CN1CCC(SN=O)(C(C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC13914.0Semi standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TBDMS,isomer #7CN1CCC(SN=O)(C(C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC13731.3Standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TBDMS,isomer #7CN1CCC(SN=O)(C(C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC15304.7Standard polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TBDMS,isomer #8CN1CCC(SN=O)(C(C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)CC13927.0Semi standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TBDMS,isomer #8CN1CCC(SN=O)(C(C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)CC13754.3Standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TBDMS,isomer #8CN1CCC(SN=O)(C(C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)CC14934.6Standard polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TBDMS,isomer #9CN1CCC(SN=O)(C(NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)CC14091.5Semi standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TBDMS,isomer #9CN1CCC(SN=O)(C(NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)CC13794.7Standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,3TBDMS,isomer #9CN1CCC(SN=O)(C(NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)CC14982.6Standard polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,4TBDMS,isomer #1CN1CCC(SN=O)(C(C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC14067.9Semi standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,4TBDMS,isomer #1CN1CCC(SN=O)(C(C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC13918.6Standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,4TBDMS,isomer #1CN1CCC(SN=O)(C(C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC14604.5Standard polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,4TBDMS,isomer #10CN1CCC(SN=O)(C(NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC14270.9Semi standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,4TBDMS,isomer #10CN1CCC(SN=O)(C(NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC13972.4Standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,4TBDMS,isomer #10CN1CCC(SN=O)(C(NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC14687.0Standard polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,4TBDMS,isomer #11CN1CCC(SN=O)(C(C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC14313.2Semi standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,4TBDMS,isomer #11CN1CCC(SN=O)(C(C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC13981.1Standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,4TBDMS,isomer #11CN1CCC(SN=O)(C(C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC14712.2Standard polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,4TBDMS,isomer #2CN1CCC(SN=O)(C(NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)CC14249.7Semi standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,4TBDMS,isomer #2CN1CCC(SN=O)(C(NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)CC13954.5Standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,4TBDMS,isomer #2CN1CCC(SN=O)(C(NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)CC14677.8Standard polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,4TBDMS,isomer #3CN1CCC(SN=O)(C(NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC14080.9Semi standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,4TBDMS,isomer #3CN1CCC(SN=O)(C(NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC13927.3Standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,4TBDMS,isomer #3CN1CCC(SN=O)(C(NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC14601.4Standard polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,4TBDMS,isomer #4CN1CCC(SN=O)(C(C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC14096.2Semi standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,4TBDMS,isomer #4CN1CCC(SN=O)(C(C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC13913.3Standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,4TBDMS,isomer #4CN1CCC(SN=O)(C(C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC15094.6Standard polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,4TBDMS,isomer #5CN1CCC(SN=O)(C(C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC14104.1Semi standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,4TBDMS,isomer #5CN1CCC(SN=O)(C(C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC13928.0Standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,4TBDMS,isomer #5CN1CCC(SN=O)(C(C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC14608.1Standard polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,4TBDMS,isomer #6CN1CCC(SN=O)(C(C(=O)NCC(=O)O)N(C(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC14275.7Semi standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,4TBDMS,isomer #6CN1CCC(SN=O)(C(C(=O)NCC(=O)O)N(C(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC13963.1Standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,4TBDMS,isomer #6CN1CCC(SN=O)(C(C(=O)NCC(=O)O)N(C(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC14686.3Standard polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,4TBDMS,isomer #7CN1CCC(SN=O)(C(NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)CC14283.4Semi standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,4TBDMS,isomer #7CN1CCC(SN=O)(C(NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)CC13964.1Standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,4TBDMS,isomer #7CN1CCC(SN=O)(C(NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)CC14654.4Standard polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,4TBDMS,isomer #8CN1CCC(SN=O)(C(C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)CC14114.3Semi standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,4TBDMS,isomer #8CN1CCC(SN=O)(C(C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)CC13943.3Standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,4TBDMS,isomer #8CN1CCC(SN=O)(C(C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)CC14670.1Standard polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,4TBDMS,isomer #9CN1CCC(SN=O)(C(C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC14268.6Semi standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,4TBDMS,isomer #9CN1CCC(SN=O)(C(C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC13964.5Standard non polar33892256
Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-,4TBDMS,isomer #9CN1CCC(SN=O)(C(C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC14699.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl- GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ukc-5639100000-24ef1d432755efe53f152021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl- GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl- GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl- GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl- GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl- GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl- GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl- GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl- GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl- GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl- GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl- GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl- GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl- GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl- GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl- GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl- GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl- GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl- GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl- GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl- GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl- GC-MS (TBDMS_1_4) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl- GC-MS (TBDMS_1_5) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl- GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl- GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H 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 NMR1H NMR Spectrum (1D, 300 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 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 NMR1H NMR Spectrum (1D, 800 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, 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 ID8042459
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9866768
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 ]