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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 12:30:22 UTC

Update Date

2021-09-24 12:30:22 UTC

HMDB ID

HMDB0304799

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cys-Cys-Asp-Pro

Description

1-[2-({2-[(2-amino-1-hydroxy-3-sulfanylpropylidene)amino]-1-hydroxy-3-sulfanylpropylidene}amino)-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on 1-[2-({2-[(2-amino-1-hydroxy-3-sulfanylpropylidene)amino]-1-hydroxy-3-sulfanylpropylidene}amino)-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652304032019062D          

 28 28  0  0  0  0            999 V2000
   -1.8346    3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2471    2.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0277    3.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0599    4.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875    4.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454    4.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875    2.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    4.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6951    2.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165    2.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309    4.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    3.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269    2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8666    1.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454    5.7777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875    3.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165    4.9527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9414    2.4777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309    2.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165    3.3027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309    3.7152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0225    3.8014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269    1.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6512    1.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2535    0.7831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7744    4.9527    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875    5.7777    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  2  1  0  0  0  0
 11  4  1  0  0  0  0
 12  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 15 10  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  4  0  0  0
 17 13  2  0  0  0  0
 18  9  1  4  0  0  0
 18 12  2  0  0  0  0
 19  3  1  0  0  0  0
 19 10  1  0  0  0  0
 19 14  1  0  0  0  0
 20 11  2  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
 23 13  1  0  0  0  0
 24 14  2  0  0  0  0
 25 15  2  0  0  0  0
 26 15  1  0  0  0  0
 27  5  1  0  0  0  0
 28  6  1  0  0  0  0
M  END

HMDB0304799
     RDKit          3D
Cys-Cys-Asp-Pro
 52 52  0  0  0  0  0  0  0  0999 V2000
    5.8648    0.1565    1.7981 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0915    0.4709    0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.1123   -0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7825    2.6078    0.3013 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5840   -0.7746   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5824   -1.7035   -0.3906 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3727   -1.0564   -0.1913 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027   -0.1928    0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9757   -0.3059    1.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4968   -2.0440    1.9982 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0546   -0.4970   -0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0697   -0.4151   -1.9598 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0162   -0.8201    0.0391 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2677   -1.1414   -0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0001   -2.0602    0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3279   -2.4578   -0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1566   -3.1370    0.3821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6136   -2.0509   -1.5370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9273    0.0984   -0.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3020    0.7379   -1.9558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0876    0.6900   -0.4913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5775    1.9697   -1.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4795    2.5992   -0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2020    1.8459    1.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0314    0.4125    0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4128    0.1381    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2830   -0.1750    0.8718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6317    0.2517   -1.3139 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3940    1.0016    2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4887   -0.6712    1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3062    1.1502    0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8789    0.3845   -0.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5447    1.2960   -1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6738    3.6822   -0.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4522   -2.6362   -0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5722    0.8883   -0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1098    0.3179    1.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8431   -0.1159    2.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0757   -2.8976    1.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0325   -1.2105   -2.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9882   -1.6930   -1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0645   -1.7593    1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4371   -3.0682    0.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4084   -2.6401   -2.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0176    1.7675   -2.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6802    2.6079   -1.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5542    2.4862   -0.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2419    3.6650    0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0713    1.7545    1.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2782    2.1501    1.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7182   -0.1928    1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8718   -0.5259   -1.9136 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
  2  5  1  0
  5  6  1  0
  5  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 14 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  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 25 21  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  6 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 12 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 18 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 24 49  1  0
 24 50  1  0
 25 51  1  0
 28 52  1  0
M  END


  Mrv1652304032019062D          

 28 28  0  0  0  0            999 V2000
   -1.8346    3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2471    2.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0277    3.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0599    4.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875    4.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454    4.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875    2.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    4.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6951    2.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165    2.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309    4.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    3.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269    2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8666    1.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454    5.7777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875    3.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165    4.9527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9414    2.4777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309    2.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165    3.3027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309    3.7152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0225    3.8014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269    1.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6512    1.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2535    0.7831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7744    4.9527    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875    5.7777    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  2  1  0  0  0  0
 11  4  1  0  0  0  0
 12  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 15 10  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  4  0  0  0
 17 13  2  0  0  0  0
 18  9  1  4  0  0  0
 18 12  2  0  0  0  0
 19  3  1  0  0  0  0
 19 10  1  0  0  0  0
 19 14  1  0  0  0  0
 20 11  2  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
 23 13  1  0  0  0  0
 24 14  2  0  0  0  0
 25 15  2  0  0  0  0
 26 15  1  0  0  0  0
 27  5  1  0  0  0  0
 28  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304799

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CS)C(O)=NC(CS)C(O)=NC(CC(O)=O)C(=O)N1CCCC1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H24N4O7S2/c16-7(5-27)12(22)18-9(6-28)13(23)17-8(4-11(20)21)14(24)19-3-1-2-10(19)15(25)26/h7-10,27-28H,1-6,16H2,(H,17,23)(H,18,22)(H,20,21)(H,25,26)

> <INCHI_KEY>
DKZZUBANFHKYBC-UHFFFAOYSA-N

> <FORMULA>
C15H24N4O7S2

> <MOLECULAR_WEIGHT>
436.5

> <EXACT_MASS>
436.108641477

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
42.115614871997906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[2-({2-[(2-amino-1-hydroxy-3-sulfanylpropylidene)amino]-1-hydroxy-3-sulfanylpropylidene}amino)-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-1.50

> <JCHEM_LOGP>
-3.38201952092883

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.3458421985845757

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.819051628793089

> <JCHEM_PKA_STRONGEST_BASIC>
9.06291495803711

> <JCHEM_POLAR_SURFACE_AREA>
186.10999999999999

> <JCHEM_REFRACTIVITY>
102.60999999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[2-({2-[(2-amino-1-hydroxy-3-sulfanylpropylidene)amino]-1-hydroxy-3-sulfanylpropylidene}amino)-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304799
     RDKit          3D
Cys-Cys-Asp-Pro
 52 52  0  0  0  0  0  0  0  0999 V2000
    5.8648    0.1565    1.7981 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0915    0.4709    0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.1123   -0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7825    2.6078    0.3013 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5840   -0.7746   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5824   -1.7035   -0.3906 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3727   -1.0564   -0.1913 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027   -0.1928    0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9757   -0.3059    1.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4968   -2.0440    1.9982 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0546   -0.4970   -0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0697   -0.4151   -1.9598 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0162   -0.8201    0.0391 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2677   -1.1414   -0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0001   -2.0602    0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3279   -2.4578   -0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1566   -3.1370    0.3821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6136   -2.0509   -1.5370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9273    0.0984   -0.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3020    0.7379   -1.9558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0876    0.6900   -0.4913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5775    1.9697   -1.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4795    2.5992   -0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2020    1.8459    1.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0314    0.4125    0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4128    0.1381    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2830   -0.1750    0.8718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6317    0.2517   -1.3139 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3940    1.0016    2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4887   -0.6712    1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3062    1.1502    0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8789    0.3845   -0.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5447    1.2960   -1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6738    3.6822   -0.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4522   -2.6362   -0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5722    0.8883   -0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1098    0.3179    1.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8431   -0.1159    2.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0757   -2.8976    1.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0325   -1.2105   -2.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9882   -1.6930   -1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0645   -1.7593    1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4371   -3.0682    0.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4084   -2.6401   -2.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0176    1.7675   -2.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6802    2.6079   -1.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5542    2.4862   -0.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2419    3.6650    0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0713    1.7545    1.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2782    2.1501    1.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7182   -0.1928    1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8718   -0.5259   -1.9136 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
  2  5  1  0
  5  6  1  0
  5  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 14 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  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 25 21  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  6 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 12 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 18 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 24 49  1  0
 24 50  1  0
 25 51  1  0
 28 52  1  0
M  END

HEADER    PROTEIN                                 03-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-APR-20         0                                  
HETATM    1  C   UNK     0      -3.425   6.477   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.195   5.143   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.918   6.156   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.244   3.855   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.578   8.475   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.910   9.245   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.245   9.245   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.910   4.625   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.244   8.475   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.164   3.999   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.577   4.625   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.911   8.475   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.244   6.935   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.424   3.855   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.484   2.492   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       6.245  10.785   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0       0.910   6.165   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       3.577   9.245   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0      -1.757   4.625   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0       4.911   3.855   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       3.577   6.165   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.911   6.935   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       3.775   7.096   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -0.424   2.315   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -4.949   2.016   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -2.340   1.462   0.000  0.00  0.00           O+0
HETATM   27  S   UNK     0       8.912   9.245   0.000  0.00  0.00           S+0
HETATM   28  S   UNK     0       0.910  10.785   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1   10                                                       
CONECT    3    1   19                                                       
CONECT    4    8   11                                                       
CONECT    5    7   27                                                       
CONECT    6    9   28                                                       
CONECT    7    5   12   16                                                  
CONECT    8    4   14   17                                                  
CONECT    9    6   13   18                                                  
CONECT   10    2   15   19                                                  
CONECT   11    4   20   21                                                  
CONECT   12    7   18   22                                                  
CONECT   13    9   17   23                                                  
CONECT   14    8   19   24                                                  
CONECT   15   10   25   26                                                  
CONECT   16    7                                                            
CONECT   17    8   13                                                       
CONECT   18    9   12                                                       
CONECT   19    3   10   14                                                  
CONECT   20   11                                                            
CONECT   21   11                                                            
CONECT   22   12                                                            
CONECT   23   13                                                            
CONECT   24   14                                                            
CONECT   25   15                                                            
CONECT   26   15                                                            
CONECT   27    5                                                            
CONECT   28    6                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   56    0
END

COMPND    HMDB0304799
HETATM    1  N1  UNL     1       5.865   0.156   1.798  1.00  0.00           N  
HETATM    2  C1  UNL     1       5.092   0.471   0.591  1.00  0.00           C  
HETATM    3  C2  UNL     1       6.066   1.112  -0.385  1.00  0.00           C  
HETATM    4  S1  UNL     1       6.783   2.608   0.301  1.00  0.00           S  
HETATM    5  C3  UNL     1       4.584  -0.775  -0.007  1.00  0.00           C  
HETATM    6  O1  UNL     1       5.582  -1.704  -0.391  1.00  0.00           O  
HETATM    7  N2  UNL     1       3.373  -1.056  -0.191  1.00  0.00           N  
HETATM    8  C4  UNL     1       2.303  -0.193   0.159  1.00  0.00           C  
HETATM    9  C5  UNL     1       1.976  -0.306   1.652  1.00  0.00           C  
HETATM   10  S2  UNL     1       1.497  -2.044   1.998  1.00  0.00           S  
HETATM   11  C6  UNL     1       1.055  -0.497  -0.582  1.00  0.00           C  
HETATM   12  O2  UNL     1       1.070  -0.415  -1.960  1.00  0.00           O  
HETATM   13  N3  UNL     1       0.016  -0.820   0.039  1.00  0.00           N  
HETATM   14  C7  UNL     1      -1.268  -1.141  -0.577  1.00  0.00           C  
HETATM   15  C8  UNL     1      -2.000  -2.060   0.335  1.00  0.00           C  
HETATM   16  C9  UNL     1      -3.328  -2.458  -0.256  1.00  0.00           C  
HETATM   17  O3  UNL     1      -4.157  -3.137   0.382  1.00  0.00           O  
HETATM   18  O4  UNL     1      -3.614  -2.051  -1.537  1.00  0.00           O  
HETATM   19  C10 UNL     1      -1.927   0.098  -0.979  1.00  0.00           C  
HETATM   20  O5  UNL     1      -1.302   0.738  -1.956  1.00  0.00           O  
HETATM   21  N4  UNL     1      -3.088   0.690  -0.491  1.00  0.00           N  
HETATM   22  C11 UNL     1      -3.578   1.970  -1.102  1.00  0.00           C  
HETATM   23  C12 UNL     1      -4.479   2.599  -0.102  1.00  0.00           C  
HETATM   24  C13 UNL     1      -4.202   1.846   1.179  1.00  0.00           C  
HETATM   25  C14 UNL     1      -4.031   0.412   0.554  1.00  0.00           C  
HETATM   26  C15 UNL     1      -5.413   0.138   0.045  1.00  0.00           C  
HETATM   27  O6  UNL     1      -6.283  -0.175   0.872  1.00  0.00           O  
HETATM   28  O7  UNL     1      -5.632   0.252  -1.314  1.00  0.00           O  
HETATM   29  H1  UNL     1       6.394   1.002   2.078  1.00  0.00           H  
HETATM   30  H2  UNL     1       6.489  -0.671   1.624  1.00  0.00           H  
HETATM   31  H3  UNL     1       4.306   1.150   0.906  1.00  0.00           H  
HETATM   32  H4  UNL     1       6.879   0.384  -0.579  1.00  0.00           H  
HETATM   33  H5  UNL     1       5.545   1.296  -1.353  1.00  0.00           H  
HETATM   34  H6  UNL     1       6.674   3.682  -0.609  1.00  0.00           H  
HETATM   35  H7  UNL     1       5.452  -2.636  -0.018  1.00  0.00           H  
HETATM   36  H8  UNL     1       2.572   0.888  -0.025  1.00  0.00           H  
HETATM   37  H9  UNL     1       1.110   0.318   1.897  1.00  0.00           H  
HETATM   38  H10 UNL     1       2.843  -0.116   2.287  1.00  0.00           H  
HETATM   39  H11 UNL     1       2.076  -2.898   1.030  1.00  0.00           H  
HETATM   40  H12 UNL     1       1.033  -1.211  -2.575  1.00  0.00           H  
HETATM   41  H13 UNL     1      -0.988  -1.693  -1.541  1.00  0.00           H  
HETATM   42  H14 UNL     1      -2.064  -1.759   1.376  1.00  0.00           H  
HETATM   43  H15 UNL     1      -1.437  -3.068   0.401  1.00  0.00           H  
HETATM   44  H16 UNL     1      -3.408  -2.640  -2.350  1.00  0.00           H  
HETATM   45  H17 UNL     1      -4.018   1.768  -2.081  1.00  0.00           H  
HETATM   46  H18 UNL     1      -2.680   2.608  -1.227  1.00  0.00           H  
HETATM   47  H19 UNL     1      -5.554   2.486  -0.376  1.00  0.00           H  
HETATM   48  H20 UNL     1      -4.242   3.665   0.095  1.00  0.00           H  
HETATM   49  H21 UNL     1      -5.071   1.755   1.831  1.00  0.00           H  
HETATM   50  H22 UNL     1      -3.278   2.150   1.664  1.00  0.00           H  
HETATM   51  H23 UNL     1      -3.718  -0.193   1.383  1.00  0.00           H  
HETATM   52  H24 UNL     1      -5.872  -0.526  -1.914  1.00  0.00           H  
CONECT    1    2   29   30
CONECT    2    3    5   31
CONECT    3    4   32   33
CONECT    4   34
CONECT    5    6    7    7
CONECT    6   35
CONECT    7    8
CONECT    8    9   11   36
CONECT    9   10   37   38
CONECT   10   39
CONECT   11   12   13   13
CONECT   12   40
CONECT   13   14
CONECT   14   15   19   41
CONECT   15   16   42   43
CONECT   16   17   17   18
CONECT   18   44
CONECT   19   20   20   21
CONECT   21   22   25
CONECT   22   23   45   46
CONECT   23   24   47   48
CONECT   24   25   49   50
CONECT   25   26   51
CONECT   26   27   27   28
CONECT   28   52
END

HMDB0304799
     RDKit          3D
Cys-Cys-Asp-Pro
 52 52  0  0  0  0  0  0  0  0999 V2000
    5.8648    0.1565    1.7981 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0915    0.4709    0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.1123   -0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7825    2.6078    0.3013 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5840   -0.7746   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5824   -1.7035   -0.3906 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3727   -1.0564   -0.1913 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027   -0.1928    0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9757   -0.3059    1.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4968   -2.0440    1.9982 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0546   -0.4970   -0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0697   -0.4151   -1.9598 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0162   -0.8201    0.0391 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2677   -1.1414   -0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0001   -2.0602    0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3279   -2.4578   -0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1566   -3.1370    0.3821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6136   -2.0509   -1.5370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9273    0.0984   -0.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3020    0.7379   -1.9558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0876    0.6900   -0.4913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5775    1.9697   -1.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4795    2.5992   -0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2020    1.8459    1.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0314    0.4125    0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4128    0.1381    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2830   -0.1750    0.8718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6317    0.2517   -1.3139 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3940    1.0016    2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4887   -0.6712    1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3062    1.1502    0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8789    0.3845   -0.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5447    1.2960   -1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6738    3.6822   -0.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4522   -2.6362   -0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5722    0.8883   -0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1098    0.3179    1.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8431   -0.1159    2.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0757   -2.8976    1.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0325   -1.2105   -2.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9882   -1.6930   -1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0645   -1.7593    1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4371   -3.0682    0.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4084   -2.6401   -2.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0176    1.7675   -2.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6802    2.6079   -1.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5542    2.4862   -0.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2419    3.6650    0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0713    1.7545    1.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2782    2.1501    1.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7182   -0.1928    1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8718   -0.5259   -1.9136 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
  2  5  1  0
  5  6  1  0
  5  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 14 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  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 25 21  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  6 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 12 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 18 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 24 49  1  0
 24 50  1  0
 25 51  1  0
 28 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-[2-({2-[(2-amino-1-hydroxy-3-sulfanylpropylidene)amino]-1-hydroxy-3-sulfanylpropylidene}amino)-3-carboxypropanoyl]pyrrolidine-2-carboxylate	Generator
1-[2-({2-[(2-amino-1-hydroxy-3-sulphanylpropylidene)amino]-1-hydroxy-3-sulphanylpropylidene}amino)-3-carboxypropanoyl]pyrrolidine-2-carboxylate	Generator
1-[2-({2-[(2-amino-1-hydroxy-3-sulphanylpropylidene)amino]-1-hydroxy-3-sulphanylpropylidene}amino)-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid	Generator

Chemical Formula

C₁₅H₂₄N₄O₇S₂

Average Molecular Weight

436.5

Monoisotopic Molecular Weight

436.108641477

IUPAC Name

1-[2-({2-[(2-amino-1-hydroxy-3-sulfanylpropylidene)amino]-1-hydroxy-3-sulfanylpropylidene}amino)-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid

Traditional Name

1-[2-({2-[(2-amino-1-hydroxy-3-sulfanylpropylidene)amino]-1-hydroxy-3-sulfanylpropylidene}amino)-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

NC(CS)C(O)=NC(CS)C(O)=NC(CC(O)=O)C(=O)N1CCCC1C(O)=O

InChI Identifier

InChI=1S/C15H24N4O7S2/c16-7(5-27)12(22)18-9(6-28)13(23)17-8(4-11(20)21)14(24)19-3-1-2-10(19)15(25)26/h7-10,27-28H,1-6,16H2,(H,17,23)(H,18,22)(H,20,21)(H,25,26)

InChI Key

DKZZUBANFHKYBC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Proline or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
Cysteine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid
Pyrrolidine carboxylic acid or derivatives
Heterocyclic fatty acid
Dicarboxylic acid or derivatives
Fatty acyl
Fatty acid
Pyrrolidine
Tertiary carboxylic acid amide
Amino acid
Amino acid or derivatives
Secondary carboxylic acid amide
Carboxamide group
Alkylthiol
Carboxylic acid
Azacycle
Organoheterocyclic compound
Primary aliphatic amine
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Amine
Organopnictogen compound
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.5	ALOGPS
logP	-3.4	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	2.82	ChemAxon
pKa (Strongest Basic)	9.06	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	186.11 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	102.61 m³·mol⁻¹	ChemAxon
Polarizability	42.12 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	191.229	32859911
AllCCS	[M+H-H2O]+	189.368	32859911
AllCCS	[M+Na]+	193.41	32859911
AllCCS	[M+NH4]+	192.927	32859911
AllCCS	[M-H]-	191.052	32859911
AllCCS	[M+Na-2H]-	191.804	32859911
AllCCS	[M+HCOO]-	192.765	32859911
DeepCCS	[M+H]+	220.325	30932474
DeepCCS	[M-H]-	216.305	30932474
DeepCCS	[M-2H]-	252.849	30932474
DeepCCS	[M+Na]+	229.14	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cys-Cys-Asp-Pro,5TMS,isomer #1	C[Si](C)(C)OC(=O)CC(N=C(O[Si](C)(C)C)C(CS[Si](C)(C)C)N=C(O[Si](C)(C)C)C(N)CS)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	3435.7	Semi standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #1	C[Si](C)(C)OC(=O)CC(N=C(O[Si](C)(C)C)C(CS[Si](C)(C)C)N=C(O[Si](C)(C)C)C(N)CS)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	3264.8	Standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #1	C[Si](C)(C)OC(=O)CC(N=C(O[Si](C)(C)C)C(CS[Si](C)(C)C)N=C(O[Si](C)(C)C)C(N)CS)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	5414.2	Standard polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #10	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=NC(CS)C(=NC(CC(=O)O)C(=O)N1CCCC1C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3529.6	Semi standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #10	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=NC(CS)C(=NC(CC(=O)O)C(=O)N1CCCC1C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3376.7	Standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #10	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=NC(CS)C(=NC(CC(=O)O)C(=O)N1CCCC1C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	4967.6	Standard polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #11	C[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CC(=O)O)N=C(O[Si](C)(C)C)C(CS)N=C(O[Si](C)(C)C)C(CS)N([Si](C)(C)C)[Si](C)(C)C	3617.9	Semi standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #11	C[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CC(=O)O)N=C(O[Si](C)(C)C)C(CS)N=C(O[Si](C)(C)C)C(CS)N([Si](C)(C)C)[Si](C)(C)C	3436.4	Standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #11	C[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CC(=O)O)N=C(O[Si](C)(C)C)C(CS)N=C(O[Si](C)(C)C)C(CS)N([Si](C)(C)C)[Si](C)(C)C	4918.3	Standard polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #12	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=NC(CS[Si](C)(C)C)C(=NC(CC(=O)O)C(=O)N1CCCC1C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3676.7	Semi standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #12	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=NC(CS[Si](C)(C)C)C(=NC(CC(=O)O)C(=O)N1CCCC1C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3494.1	Standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #12	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=NC(CS[Si](C)(C)C)C(=NC(CC(=O)O)C(=O)N1CCCC1C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	5259.4	Standard polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #13	C[Si](C)(C)OC(=NC(CC(=O)O)C(=O)N1CCCC1C(=O)O)C(CS[Si](C)(C)C)N=C(O[Si](C)(C)C)C(CS)N([Si](C)(C)C)[Si](C)(C)C	3750.1	Semi standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #13	C[Si](C)(C)OC(=NC(CC(=O)O)C(=O)N1CCCC1C(=O)O)C(CS[Si](C)(C)C)N=C(O[Si](C)(C)C)C(CS)N([Si](C)(C)C)[Si](C)(C)C	3535.0	Standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #13	C[Si](C)(C)OC(=NC(CC(=O)O)C(=O)N1CCCC1C(=O)O)C(CS[Si](C)(C)C)N=C(O[Si](C)(C)C)C(CS)N([Si](C)(C)C)[Si](C)(C)C	5053.8	Standard polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #14	C[Si](C)(C)OC(=NC(CC(=O)O)C(=O)N1CCCC1C(=O)O)C(CS)N=C(O[Si](C)(C)C)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3727.2	Semi standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #14	C[Si](C)(C)OC(=NC(CC(=O)O)C(=O)N1CCCC1C(=O)O)C(CS)N=C(O[Si](C)(C)C)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3524.5	Standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #14	C[Si](C)(C)OC(=NC(CC(=O)O)C(=O)N1CCCC1C(=O)O)C(CS)N=C(O[Si](C)(C)C)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	5091.0	Standard polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #15	C[Si](C)(C)OC(=O)CC(N=C(O)C(CS[Si](C)(C)C)N=C(O[Si](C)(C)C)C(N)CS[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	3599.6	Semi standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #15	C[Si](C)(C)OC(=O)CC(N=C(O)C(CS[Si](C)(C)C)N=C(O[Si](C)(C)C)C(N)CS[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	3470.5	Standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #15	C[Si](C)(C)OC(=O)CC(N=C(O)C(CS[Si](C)(C)C)N=C(O[Si](C)(C)C)C(N)CS[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	5907.0	Standard polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #16	C[Si](C)(C)NC(CS)C(=NC(CS[Si](C)(C)C)C(O)=NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3579.4	Semi standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #16	C[Si](C)(C)NC(CS)C(=NC(CS[Si](C)(C)C)C(O)=NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3417.1	Standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #16	C[Si](C)(C)NC(CS)C(=NC(CS[Si](C)(C)C)C(O)=NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	5040.7	Standard polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #17	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=NC(CS)C(O)=NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3529.1	Semi standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #17	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=NC(CS)C(O)=NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3464.6	Standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #17	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=NC(CS)C(O)=NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	5017.5	Standard polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #18	C[Si](C)(C)OC(=O)CC(N=C(O)C(CS)N=C(O[Si](C)(C)C)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	3623.4	Semi standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #18	C[Si](C)(C)OC(=O)CC(N=C(O)C(CS)N=C(O[Si](C)(C)C)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	3512.5	Standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #18	C[Si](C)(C)OC(=O)CC(N=C(O)C(CS)N=C(O[Si](C)(C)C)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	4963.7	Standard polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #19	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=NC(CS[Si](C)(C)C)C(O)=NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)O)O[Si](C)(C)C	3675.7	Semi standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #19	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=NC(CS[Si](C)(C)C)C(O)=NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)O)O[Si](C)(C)C	3574.7	Standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #19	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=NC(CS[Si](C)(C)C)C(O)=NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)O)O[Si](C)(C)C	5420.2	Standard polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #2	C[Si](C)(C)OC(=O)CC(N=C(O[Si](C)(C)C)C(CS)N=C(O[Si](C)(C)C)C(N)CS[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	3442.6	Semi standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #2	C[Si](C)(C)OC(=O)CC(N=C(O[Si](C)(C)C)C(CS)N=C(O[Si](C)(C)C)C(N)CS[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	3348.5	Standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #2	C[Si](C)(C)OC(=O)CC(N=C(O[Si](C)(C)C)C(CS)N=C(O[Si](C)(C)C)C(N)CS[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	5198.7	Standard polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #20	C[Si](C)(C)OC(=O)CC(N=C(O)C(CS[Si](C)(C)C)N=C(O[Si](C)(C)C)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)O	3759.2	Semi standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #20	C[Si](C)(C)OC(=O)CC(N=C(O)C(CS[Si](C)(C)C)N=C(O[Si](C)(C)C)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)O	3604.6	Standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #20	C[Si](C)(C)OC(=O)CC(N=C(O)C(CS[Si](C)(C)C)N=C(O[Si](C)(C)C)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)O	5142.9	Standard polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #21	C[Si](C)(C)OC(=O)CC(N=C(O)C(CS)N=C(O[Si](C)(C)C)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)O	3726.6	Semi standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #21	C[Si](C)(C)OC(=O)CC(N=C(O)C(CS)N=C(O[Si](C)(C)C)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)O	3610.6	Standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #21	C[Si](C)(C)OC(=O)CC(N=C(O)C(CS)N=C(O[Si](C)(C)C)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)O	5143.1	Standard polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #22	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=NC(CS[Si](C)(C)C)C(O)=NC(CC(=O)O)C(=O)N1CCCC1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3690.5	Semi standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #22	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=NC(CS[Si](C)(C)C)C(O)=NC(CC(=O)O)C(=O)N1CCCC1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3527.9	Standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #22	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=NC(CS[Si](C)(C)C)C(O)=NC(CC(=O)O)C(=O)N1CCCC1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	5333.2	Standard polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #23	C[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CC(=O)O)N=C(O)C(CS[Si](C)(C)C)N=C(O[Si](C)(C)C)C(CS)N([Si](C)(C)C)[Si](C)(C)C	3763.1	Semi standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #23	C[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CC(=O)O)N=C(O)C(CS[Si](C)(C)C)N=C(O[Si](C)(C)C)C(CS)N([Si](C)(C)C)[Si](C)(C)C	3562.4	Standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #23	C[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CC(=O)O)N=C(O)C(CS[Si](C)(C)C)N=C(O[Si](C)(C)C)C(CS)N([Si](C)(C)C)[Si](C)(C)C	5082.6	Standard polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #24	C[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CC(=O)O)N=C(O)C(CS)N=C(O[Si](C)(C)C)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3738.0	Semi standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #24	C[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CC(=O)O)N=C(O)C(CS)N=C(O[Si](C)(C)C)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3564.8	Standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #24	C[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CC(=O)O)N=C(O)C(CS)N=C(O[Si](C)(C)C)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	5083.0	Standard polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #25	C[Si](C)(C)OC(=NC(CS[Si](C)(C)C)C(O)=NC(CC(=O)O)C(=O)N1CCCC1C(=O)O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3867.5	Semi standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #25	C[Si](C)(C)OC(=NC(CS[Si](C)(C)C)C(O)=NC(CC(=O)O)C(=O)N1CCCC1C(=O)O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3682.2	Standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #25	C[Si](C)(C)OC(=NC(CS[Si](C)(C)C)C(O)=NC(CC(=O)O)C(=O)N1CCCC1C(=O)O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	5474.6	Standard polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #26	C[Si](C)(C)OC(=O)CC(N=C(O[Si](C)(C)C)C(CS[Si](C)(C)C)N=C(O)C(N)CS[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	3588.6	Semi standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #26	C[Si](C)(C)OC(=O)CC(N=C(O[Si](C)(C)C)C(CS[Si](C)(C)C)N=C(O)C(N)CS[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	3464.0	Standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #26	C[Si](C)(C)OC(=O)CC(N=C(O[Si](C)(C)C)C(CS[Si](C)(C)C)N=C(O)C(N)CS[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	5945.7	Standard polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #27	C[Si](C)(C)NC(CS)C(O)=NC(CS[Si](C)(C)C)C(=NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3583.1	Semi standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #27	C[Si](C)(C)NC(CS)C(O)=NC(CS[Si](C)(C)C)C(=NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3423.9	Standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #27	C[Si](C)(C)NC(CS)C(O)=NC(CS[Si](C)(C)C)C(=NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	4998.4	Standard polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #28	C[Si](C)(C)NC(CS[Si](C)(C)C)C(O)=NC(CS)C(=NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3548.2	Semi standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #28	C[Si](C)(C)NC(CS[Si](C)(C)C)C(O)=NC(CS)C(=NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3455.9	Standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #28	C[Si](C)(C)NC(CS[Si](C)(C)C)C(O)=NC(CS)C(=NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	4993.1	Standard polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #29	C[Si](C)(C)OC(=O)CC(N=C(O[Si](C)(C)C)C(CS)N=C(O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	3632.2	Semi standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #29	C[Si](C)(C)OC(=O)CC(N=C(O[Si](C)(C)C)C(CS)N=C(O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	3515.4	Standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #29	C[Si](C)(C)OC(=O)CC(N=C(O[Si](C)(C)C)C(CS)N=C(O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	4931.7	Standard polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #3	C[Si](C)(C)NC(CS)C(=NC(CS)C(=NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3423.2	Semi standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #3	C[Si](C)(C)NC(CS)C(=NC(CS)C(=NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3331.3	Standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #3	C[Si](C)(C)NC(CS)C(=NC(CS)C(=NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	4869.6	Standard polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #30	C[Si](C)(C)NC(CS[Si](C)(C)C)C(O)=NC(CS[Si](C)(C)C)C(=NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)O)O[Si](C)(C)C	3679.2	Semi standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #30	C[Si](C)(C)NC(CS[Si](C)(C)C)C(O)=NC(CS[Si](C)(C)C)C(=NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)O)O[Si](C)(C)C	3564.3	Standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #30	C[Si](C)(C)NC(CS[Si](C)(C)C)C(O)=NC(CS[Si](C)(C)C)C(=NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)O)O[Si](C)(C)C	5377.2	Standard polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #31	C[Si](C)(C)OC(=O)CC(N=C(O[Si](C)(C)C)C(CS[Si](C)(C)C)N=C(O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)O	3767.1	Semi standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #31	C[Si](C)(C)OC(=O)CC(N=C(O[Si](C)(C)C)C(CS[Si](C)(C)C)N=C(O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)O	3614.1	Standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #31	C[Si](C)(C)OC(=O)CC(N=C(O[Si](C)(C)C)C(CS[Si](C)(C)C)N=C(O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)O	5090.4	Standard polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #32	C[Si](C)(C)OC(=O)CC(N=C(O[Si](C)(C)C)C(CS)N=C(O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)O	3726.8	Semi standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #32	C[Si](C)(C)OC(=O)CC(N=C(O[Si](C)(C)C)C(CS)N=C(O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)O	3607.5	Standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #32	C[Si](C)(C)OC(=O)CC(N=C(O[Si](C)(C)C)C(CS)N=C(O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)O	5113.8	Standard polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #33	C[Si](C)(C)NC(CS[Si](C)(C)C)C(O)=NC(CS[Si](C)(C)C)C(=NC(CC(=O)O)C(=O)N1CCCC1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3700.5	Semi standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #33	C[Si](C)(C)NC(CS[Si](C)(C)C)C(O)=NC(CS[Si](C)(C)C)C(=NC(CC(=O)O)C(=O)N1CCCC1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3517.2	Standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #33	C[Si](C)(C)NC(CS[Si](C)(C)C)C(O)=NC(CS[Si](C)(C)C)C(=NC(CC(=O)O)C(=O)N1CCCC1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	5295.8	Standard polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #34	C[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CC(=O)O)N=C(O[Si](C)(C)C)C(CS[Si](C)(C)C)N=C(O)C(CS)N([Si](C)(C)C)[Si](C)(C)C	3787.7	Semi standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #34	C[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CC(=O)O)N=C(O[Si](C)(C)C)C(CS[Si](C)(C)C)N=C(O)C(CS)N([Si](C)(C)C)[Si](C)(C)C	3565.7	Standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #34	C[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CC(=O)O)N=C(O[Si](C)(C)C)C(CS[Si](C)(C)C)N=C(O)C(CS)N([Si](C)(C)C)[Si](C)(C)C	5035.8	Standard polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #35	C[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CC(=O)O)N=C(O[Si](C)(C)C)C(CS)N=C(O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3750.2	Semi standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #35	C[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CC(=O)O)N=C(O[Si](C)(C)C)C(CS)N=C(O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3558.8	Standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #35	C[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CC(=O)O)N=C(O[Si](C)(C)C)C(CS)N=C(O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	5060.3	Standard polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #36	C[Si](C)(C)OC(=NC(CC(=O)O)C(=O)N1CCCC1C(=O)O)C(CS[Si](C)(C)C)N=C(O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3862.2	Semi standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #36	C[Si](C)(C)OC(=NC(CC(=O)O)C(=O)N1CCCC1C(=O)O)C(CS[Si](C)(C)C)N=C(O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3686.8	Standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #36	C[Si](C)(C)OC(=NC(CC(=O)O)C(=O)N1CCCC1C(=O)O)C(CS[Si](C)(C)C)N=C(O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	5416.1	Standard polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #37	C[Si](C)(C)NC(CS[Si](C)(C)C)C(O)=NC(CS[Si](C)(C)C)C(O)=NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	3708.5	Semi standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #37	C[Si](C)(C)NC(CS[Si](C)(C)C)C(O)=NC(CS[Si](C)(C)C)C(O)=NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	3584.2	Standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #37	C[Si](C)(C)NC(CS[Si](C)(C)C)C(O)=NC(CS[Si](C)(C)C)C(O)=NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	5415.3	Standard polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #38	C[Si](C)(C)OC(=O)CC(N=C(O)C(CS[Si](C)(C)C)N=C(O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	3811.9	Semi standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #38	C[Si](C)(C)OC(=O)CC(N=C(O)C(CS[Si](C)(C)C)N=C(O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	3636.6	Standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #38	C[Si](C)(C)OC(=O)CC(N=C(O)C(CS[Si](C)(C)C)N=C(O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	5104.7	Standard polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #39	C[Si](C)(C)OC(=O)CC(N=C(O)C(CS)N=C(O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	3792.5	Semi standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #39	C[Si](C)(C)OC(=O)CC(N=C(O)C(CS)N=C(O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	3640.2	Standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #39	C[Si](C)(C)OC(=O)CC(N=C(O)C(CS)N=C(O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	5111.2	Standard polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #4	C[Si](C)(C)OC(=O)CC(N=C(O[Si](C)(C)C)C(CS[Si](C)(C)C)N=C(O[Si](C)(C)C)C(N)CS[Si](C)(C)C)C(=O)N1CCCC1C(=O)O	3565.9	Semi standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #4	C[Si](C)(C)OC(=O)CC(N=C(O[Si](C)(C)C)C(CS[Si](C)(C)C)N=C(O[Si](C)(C)C)C(N)CS[Si](C)(C)C)C(=O)N1CCCC1C(=O)O	3447.8	Standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #4	C[Si](C)(C)OC(=O)CC(N=C(O[Si](C)(C)C)C(CS[Si](C)(C)C)N=C(O[Si](C)(C)C)C(N)CS[Si](C)(C)C)C(=O)N1CCCC1C(=O)O	5939.0	Standard polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #40	C[Si](C)(C)OC(=O)CC(N=C(O)C(CS[Si](C)(C)C)N=C(O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)O	3885.1	Semi standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #40	C[Si](C)(C)OC(=O)CC(N=C(O)C(CS[Si](C)(C)C)N=C(O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)O	3762.0	Standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #40	C[Si](C)(C)OC(=O)CC(N=C(O)C(CS[Si](C)(C)C)N=C(O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)O	5542.4	Standard polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #41	C[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CC(=O)O)N=C(O)C(CS[Si](C)(C)C)N=C(O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3907.1	Semi standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #41	C[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CC(=O)O)N=C(O)C(CS[Si](C)(C)C)N=C(O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3713.0	Standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #41	C[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CC(=O)O)N=C(O)C(CS[Si](C)(C)C)N=C(O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	5455.8	Standard polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #5	C[Si](C)(C)NC(CS)C(=NC(CS[Si](C)(C)C)C(=NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3551.7	Semi standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #5	C[Si](C)(C)NC(CS)C(=NC(CS[Si](C)(C)C)C(=NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3396.3	Standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #5	C[Si](C)(C)NC(CS)C(=NC(CS[Si](C)(C)C)C(=NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	5011.9	Standard polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #6	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=NC(CS)C(=NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3525.7	Semi standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #6	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=NC(CS)C(=NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3431.8	Standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #6	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=NC(CS)C(=NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	5020.5	Standard polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #7	C[Si](C)(C)OC(=O)CC(N=C(O[Si](C)(C)C)C(CS)N=C(O[Si](C)(C)C)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)O	3604.8	Semi standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #7	C[Si](C)(C)OC(=O)CC(N=C(O[Si](C)(C)C)C(CS)N=C(O[Si](C)(C)C)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)O	3489.8	Standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #7	C[Si](C)(C)OC(=O)CC(N=C(O[Si](C)(C)C)C(CS)N=C(O[Si](C)(C)C)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)O	4967.5	Standard polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #8	C[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CC(=O)O)N=C(O[Si](C)(C)C)C(CS[Si](C)(C)C)N=C(O[Si](C)(C)C)C(N)CS[Si](C)(C)C	3572.0	Semi standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #8	C[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CC(=O)O)N=C(O[Si](C)(C)C)C(CS[Si](C)(C)C)N=C(O[Si](C)(C)C)C(N)CS[Si](C)(C)C	3388.5	Standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #8	C[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CC(=O)O)N=C(O[Si](C)(C)C)C(CS[Si](C)(C)C)N=C(O[Si](C)(C)C)C(N)CS[Si](C)(C)C	5872.5	Standard polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #9	C[Si](C)(C)NC(CS)C(=NC(CS[Si](C)(C)C)C(=NC(CC(=O)O)C(=O)N1CCCC1C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3561.6	Semi standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #9	C[Si](C)(C)NC(CS)C(=NC(CS[Si](C)(C)C)C(=NC(CC(=O)O)C(=O)N1CCCC1C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3340.4	Standard non polar	33892256
Cys-Cys-Asp-Pro,5TMS,isomer #9	C[Si](C)(C)NC(CS)C(=NC(CS[Si](C)(C)C)C(=NC(CC(=O)O)C(=O)N1CCCC1C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	4958.6	Standard polar	33892256
Cys-Cys-Asp-Pro,6TMS,isomer #1	C[Si](C)(C)OC(=O)CC(N=C(O[Si](C)(C)C)C(CS[Si](C)(C)C)N=C(O[Si](C)(C)C)C(N)CS[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	3531.8	Semi standard non polar	33892256
Cys-Cys-Asp-Pro,6TMS,isomer #1	C[Si](C)(C)OC(=O)CC(N=C(O[Si](C)(C)C)C(CS[Si](C)(C)C)N=C(O[Si](C)(C)C)C(N)CS[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	3426.0	Standard non polar	33892256
Cys-Cys-Asp-Pro,6TMS,isomer #1	C[Si](C)(C)OC(=O)CC(N=C(O[Si](C)(C)C)C(CS[Si](C)(C)C)N=C(O[Si](C)(C)C)C(N)CS[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	5632.7	Standard polar	33892256
Cys-Cys-Asp-Pro,6TMS,isomer #10	C[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CC(=O)O)N=C(O[Si](C)(C)C)C(CS)N=C(O[Si](C)(C)C)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3650.1	Semi standard non polar	33892256
Cys-Cys-Asp-Pro,6TMS,isomer #10	C[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CC(=O)O)N=C(O[Si](C)(C)C)C(CS)N=C(O[Si](C)(C)C)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3520.8	Standard non polar	33892256
Cys-Cys-Asp-Pro,6TMS,isomer #10	C[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CC(=O)O)N=C(O[Si](C)(C)C)C(CS)N=C(O[Si](C)(C)C)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4830.7	Standard polar	33892256
Cys-Cys-Asp-Pro,6TMS,isomer #11	C[Si](C)(C)OC(=NC(CC(=O)O)C(=O)N1CCCC1C(=O)O)C(CS[Si](C)(C)C)N=C(O[Si](C)(C)C)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3807.3	Semi standard non polar	33892256
Cys-Cys-Asp-Pro,6TMS,isomer #11	C[Si](C)(C)OC(=NC(CC(=O)O)C(=O)N1CCCC1C(=O)O)C(CS[Si](C)(C)C)N=C(O[Si](C)(C)C)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3613.5	Standard non polar	33892256
Cys-Cys-Asp-Pro,6TMS,isomer #11	C[Si](C)(C)OC(=NC(CC(=O)O)C(=O)N1CCCC1C(=O)O)C(CS[Si](C)(C)C)N=C(O[Si](C)(C)C)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4954.1	Standard polar	33892256
Cys-Cys-Asp-Pro,6TMS,isomer #12	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=NC(CS[Si](C)(C)C)C(O)=NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3636.1	Semi standard non polar	33892256
Cys-Cys-Asp-Pro,6TMS,isomer #12	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=NC(CS[Si](C)(C)C)C(O)=NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3552.0	Standard non polar	33892256
Cys-Cys-Asp-Pro,6TMS,isomer #12	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=NC(CS[Si](C)(C)C)C(O)=NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	4997.8	Standard polar	33892256
Cys-Cys-Asp-Pro,6TMS,isomer #13	C[Si](C)(C)OC(=O)CC(N=C(O)C(CS[Si](C)(C)C)N=C(O[Si](C)(C)C)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	3672.6	Semi standard non polar	33892256
Cys-Cys-Asp-Pro,6TMS,isomer #13	C[Si](C)(C)OC(=O)CC(N=C(O)C(CS[Si](C)(C)C)N=C(O[Si](C)(C)C)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	3605.8	Standard non polar	33892256
Cys-Cys-Asp-Pro,6TMS,isomer #13	C[Si](C)(C)OC(=O)CC(N=C(O)C(CS[Si](C)(C)C)N=C(O[Si](C)(C)C)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	4897.7	Standard polar	33892256
Cys-Cys-Asp-Pro,6TMS,isomer #14	C[Si](C)(C)OC(=O)CC(N=C(O)C(CS)N=C(O[Si](C)(C)C)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	3651.9	Semi standard non polar	33892256
Cys-Cys-Asp-Pro,6TMS,isomer #14	C[Si](C)(C)OC(=O)CC(N=C(O)C(CS)N=C(O[Si](C)(C)C)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	3609.0	Standard non polar	33892256
Cys-Cys-Asp-Pro,6TMS,isomer #14	C[Si](C)(C)OC(=O)CC(N=C(O)C(CS)N=C(O[Si](C)(C)C)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	4894.9	Standard polar	33892256
Cys-Cys-Asp-Pro,6TMS,isomer #15	C[Si](C)(C)OC(=O)CC(N=C(O)C(CS[Si](C)(C)C)N=C(O[Si](C)(C)C)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)O	3812.8	Semi standard non polar	33892256
Cys-Cys-Asp-Pro,6TMS,isomer #15	C[Si](C)(C)OC(=O)CC(N=C(O)C(CS[Si](C)(C)C)N=C(O[Si](C)(C)C)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)O	3694.6	Standard non polar	33892256
Cys-Cys-Asp-Pro,6TMS,isomer #15	C[Si](C)(C)OC(=O)CC(N=C(O)C(CS[Si](C)(C)C)N=C(O[Si](C)(C)C)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)O	5146.8	Standard polar	33892256
Cys-Cys-Asp-Pro,6TMS,isomer #16	C[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CC(=O)O)N=C(O)C(CS[Si](C)(C)C)N=C(O[Si](C)(C)C)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3812.2	Semi standard non polar	33892256
Cys-Cys-Asp-Pro,6TMS,isomer #16	C[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CC(=O)O)N=C(O)C(CS[Si](C)(C)C)N=C(O[Si](C)(C)C)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3648.6	Standard non polar	33892256
Cys-Cys-Asp-Pro,6TMS,isomer #16	C[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CC(=O)O)N=C(O)C(CS[Si](C)(C)C)N=C(O[Si](C)(C)C)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	5063.8	Standard polar	33892256
Cys-Cys-Asp-Pro,6TMS,isomer #17	C[Si](C)(C)NC(CS[Si](C)(C)C)C(O)=NC(CS[Si](C)(C)C)C(=NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3645.4	Semi standard non polar	33892256
Cys-Cys-Asp-Pro,6TMS,isomer #17	C[Si](C)(C)NC(CS[Si](C)(C)C)C(O)=NC(CS[Si](C)(C)C)C(=NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3542.2	Standard non polar	33892256
Cys-Cys-Asp-Pro,6TMS,isomer #17	C[Si](C)(C)NC(CS[Si](C)(C)C)C(O)=NC(CS[Si](C)(C)C)C(=NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	4952.8	Standard polar	33892256
Cys-Cys-Asp-Pro,6TMS,isomer #18	C[Si](C)(C)OC(=O)CC(N=C(O[Si](C)(C)C)C(CS[Si](C)(C)C)N=C(O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	3685.3	Semi standard non polar	33892256
Cys-Cys-Asp-Pro,6TMS,isomer #18	C[Si](C)(C)OC(=O)CC(N=C(O[Si](C)(C)C)C(CS[Si](C)(C)C)N=C(O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	3612.2	Standard non polar	33892256
Cys-Cys-Asp-Pro,6TMS,isomer #18	C[Si](C)(C)OC(=O)CC(N=C(O[Si](C)(C)C)C(CS[Si](C)(C)C)N=C(O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	4833.7	Standard polar	33892256
Cys-Cys-Asp-Pro,6TMS,isomer #19	C[Si](C)(C)OC(=O)CC(N=C(O[Si](C)(C)C)C(CS)N=C(O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	3663.2	Semi standard non polar	33892256
Cys-Cys-Asp-Pro,6TMS,isomer #19	C[Si](C)(C)OC(=O)CC(N=C(O[Si](C)(C)C)C(CS)N=C(O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	3604.2	Standard non polar	33892256
Cys-Cys-Asp-Pro,6TMS,isomer #19	C[Si](C)(C)OC(=O)CC(N=C(O[Si](C)(C)C)C(CS)N=C(O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	4864.1	Standard polar	33892256
Cys-Cys-Asp-Pro,6TMS,isomer #2	C[Si](C)(C)NC(CS)C(=NC(CS[Si](C)(C)C)C(=NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3494.7	Semi standard non polar	33892256
Cys-Cys-Asp-Pro,6TMS,isomer #2	C[Si](C)(C)NC(CS)C(=NC(CS[Si](C)(C)C)C(=NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3412.4	Standard non polar	33892256
Cys-Cys-Asp-Pro,6TMS,isomer #2	C[Si](C)(C)NC(CS)C(=NC(CS[Si](C)(C)C)C(=NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	4748.5	Standard polar	33892256
Cys-Cys-Asp-Pro,6TMS,isomer #20	C[Si](C)(C)OC(=O)CC(N=C(O[Si](C)(C)C)C(CS[Si](C)(C)C)N=C(O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)O	3814.1	Semi standard non polar	33892256
Cys-Cys-Asp-Pro,6TMS,isomer #20	C[Si](C)(C)OC(=O)CC(N=C(O[Si](C)(C)C)C(CS[Si](C)(C)C)N=C(O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)O	3695.1	Standard non polar	33892256
Cys-Cys-Asp-Pro,6TMS,isomer #20	C[Si](C)(C)OC(=O)CC(N=C(O[Si](C)(C)C)C(CS[Si](C)(C)C)N=C(O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)O	5080.1	Standard polar	33892256
Cys-Cys-Asp-Pro,6TMS,isomer #21	C[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CC(=O)O)N=C(O[Si](C)(C)C)C(CS[Si](C)(C)C)N=C(O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3827.9	Semi standard non polar	33892256
Cys-Cys-Asp-Pro,6TMS,isomer #21	C[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CC(=O)O)N=C(O[Si](C)(C)C)C(CS[Si](C)(C)C)N=C(O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3648.6	Standard non polar	33892256
Cys-Cys-Asp-Pro,6TMS,isomer #21	C[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CC(=O)O)N=C(O[Si](C)(C)C)C(CS[Si](C)(C)C)N=C(O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	5003.4	Standard polar	33892256
Cys-Cys-Asp-Pro,6TMS,isomer #22	C[Si](C)(C)OC(=O)CC(N=C(O)C(CS[Si](C)(C)C)N=C(O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	3843.7	Semi standard non polar	33892256
Cys-Cys-Asp-Pro,6TMS,isomer #22	C[Si](C)(C)OC(=O)CC(N=C(O)C(CS[Si](C)(C)C)N=C(O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	3721.4	Standard non polar	33892256
Cys-Cys-Asp-Pro,6TMS,isomer #22	C[Si](C)(C)OC(=O)CC(N=C(O)C(CS[Si](C)(C)C)N=C(O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	5138.6	Standard polar	33892256
Cys-Cys-Asp-Pro,6TMS,isomer #3	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=NC(CS)C(=NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3482.0	Semi standard non polar	33892256
Cys-Cys-Asp-Pro,6TMS,isomer #3	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=NC(CS)C(=NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3446.8	Standard non polar	33892256
Cys-Cys-Asp-Pro,6TMS,isomer #3	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=NC(CS)C(=NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	4768.5	Standard polar	33892256
Cys-Cys-Asp-Pro,6TMS,isomer #4	C[Si](C)(C)OC(=O)CC(N=C(O[Si](C)(C)C)C(CS)N=C(O[Si](C)(C)C)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	3518.2	Semi standard non polar	33892256
Cys-Cys-Asp-Pro,6TMS,isomer #4	C[Si](C)(C)OC(=O)CC(N=C(O[Si](C)(C)C)C(CS)N=C(O[Si](C)(C)C)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	3512.1	Standard non polar	33892256
Cys-Cys-Asp-Pro,6TMS,isomer #4	C[Si](C)(C)OC(=O)CC(N=C(O[Si](C)(C)C)C(CS)N=C(O[Si](C)(C)C)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	4785.0	Standard polar	33892256
Cys-Cys-Asp-Pro,6TMS,isomer #5	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=NC(CS[Si](C)(C)C)C(=NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3621.4	Semi standard non polar	33892256
Cys-Cys-Asp-Pro,6TMS,isomer #5	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=NC(CS[Si](C)(C)C)C(=NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3524.4	Standard non polar	33892256
Cys-Cys-Asp-Pro,6TMS,isomer #5	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=NC(CS[Si](C)(C)C)C(=NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	4885.8	Standard polar	33892256
Cys-Cys-Asp-Pro,6TMS,isomer #6	C[Si](C)(C)OC(=O)CC(N=C(O[Si](C)(C)C)C(CS[Si](C)(C)C)N=C(O[Si](C)(C)C)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)O	3670.1	Semi standard non polar	33892256
Cys-Cys-Asp-Pro,6TMS,isomer #6	C[Si](C)(C)OC(=O)CC(N=C(O[Si](C)(C)C)C(CS[Si](C)(C)C)N=C(O[Si](C)(C)C)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)O	3591.9	Standard non polar	33892256
Cys-Cys-Asp-Pro,6TMS,isomer #6	C[Si](C)(C)OC(=O)CC(N=C(O[Si](C)(C)C)C(CS[Si](C)(C)C)N=C(O[Si](C)(C)C)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)O	4837.0	Standard polar	33892256
Cys-Cys-Asp-Pro,6TMS,isomer #7	C[Si](C)(C)OC(=O)CC(N=C(O[Si](C)(C)C)C(CS)N=C(O[Si](C)(C)C)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)O	3664.9	Semi standard non polar	33892256
Cys-Cys-Asp-Pro,6TMS,isomer #7	C[Si](C)(C)OC(=O)CC(N=C(O[Si](C)(C)C)C(CS)N=C(O[Si](C)(C)C)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)O	3579.4	Standard non polar	33892256
Cys-Cys-Asp-Pro,6TMS,isomer #7	C[Si](C)(C)OC(=O)CC(N=C(O[Si](C)(C)C)C(CS)N=C(O[Si](C)(C)C)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)O	4884.7	Standard polar	33892256
Cys-Cys-Asp-Pro,6TMS,isomer #8	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=NC(CS[Si](C)(C)C)C(=NC(CC(=O)O)C(=O)N1CCCC1C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3623.4	Semi standard non polar	33892256
Cys-Cys-Asp-Pro,6TMS,isomer #8	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=NC(CS[Si](C)(C)C)C(=NC(CC(=O)O)C(=O)N1CCCC1C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3471.4	Standard non polar	33892256
Cys-Cys-Asp-Pro,6TMS,isomer #8	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=NC(CS[Si](C)(C)C)C(=NC(CC(=O)O)C(=O)N1CCCC1C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	4806.6	Standard polar	33892256
Cys-Cys-Asp-Pro,6TMS,isomer #9	C[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CC(=O)O)N=C(O[Si](C)(C)C)C(CS[Si](C)(C)C)N=C(O[Si](C)(C)C)C(CS)N([Si](C)(C)C)[Si](C)(C)C	3652.1	Semi standard non polar	33892256
Cys-Cys-Asp-Pro,6TMS,isomer #9	C[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CC(=O)O)N=C(O[Si](C)(C)C)C(CS[Si](C)(C)C)N=C(O[Si](C)(C)C)C(CS)N([Si](C)(C)C)[Si](C)(C)C	3535.0	Standard non polar	33892256
Cys-Cys-Asp-Pro,6TMS,isomer #9	C[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CC(=O)O)N=C(O[Si](C)(C)C)C(CS[Si](C)(C)C)N=C(O[Si](C)(C)C)C(CS)N([Si](C)(C)C)[Si](C)(C)C	4784.0	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cys-Cys-Asp-Pro 10V, Positive-QTOF	splash10-00p0-4234900000-82ba0ae05a3938e8c9d7	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cys-Cys-Asp-Pro 20V, Positive-QTOF	splash10-004i-9531000000-a48f61fc17a5291ebd5e	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cys-Cys-Asp-Pro 40V, Positive-QTOF	splash10-004i-9310000000-15ff6995846be91d3444	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cys-Cys-Asp-Pro 10V, Negative-QTOF	splash10-0kul-1109700000-8662c9af258f63bed99c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cys-Cys-Asp-Pro 20V, Negative-QTOF	splash10-0r0r-2539300000-5edbfd63d4a003139ae7	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cys-Cys-Asp-Pro 40V, Negative-QTOF	splash10-0j5c-6920000000-64317fd34cd38a4ffb66	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cys-Cys-Asp-Pro 10V, Positive-QTOF	splash10-000i-0000900000-600ec001f401cccb72f3	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cys-Cys-Asp-Pro 20V, Positive-QTOF	splash10-05r9-9402300000-6c68245a20ea5d70be68	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cys-Cys-Asp-Pro 40V, Positive-QTOF	splash10-0a4i-9210000000-0a72b06b1ca0b756aa5a	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cys-Cys-Asp-Pro 10V, Negative-QTOF	splash10-0gc9-0147900000-69540d1ca27c4eb46c18	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cys-Cys-Asp-Pro 20V, Negative-QTOF	splash10-06sr-5947200000-5368ffb8e9072bc9c645	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cys-Cys-Asp-Pro 40V, Negative-QTOF	splash10-03ea-9400000000-cc475d6a88300744e963	2021-10-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB098383

KNApSAcK ID

Not Available

Chemspider ID

16609689

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18256157

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Cys-Cys-Asp-Pro (HMDB0304799)

MOL for HMDB0304799 (Cys-Cys-Asp-Pro)

3D MOL for HMDB0304799 (Cys-Cys-Asp-Pro)

3D SDF for HMDB0304799 (Cys-Cys-Asp-Pro)

3D-SDF for HMDB0304799 (Cys-Cys-Asp-Pro)

PDB for HMDB0304799 (Cys-Cys-Asp-Pro)

3D PDB for HMDB0304799 (Cys-Cys-Asp-Pro)

SMILES for HMDB0304799 (Cys-Cys-Asp-Pro)

INCHI for HMDB0304799 (Cys-Cys-Asp-Pro)

Structure for HMDB0304799 (Cys-Cys-Asp-Pro)

3D Structure for HMDB0304799 (Cys-Cys-Asp-Pro)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra