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Showing metabocard for N-Methylphenylalanyl-prolyl-arginine (HMDB0255190)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 14:46:05 UTC
Update Date2021-09-26 23:09:48 UTC
HMDB IDHMDB0255190
Secondary Accession NumbersNone
Metabolite Identification
Common NameN-Methylphenylalanyl-prolyl-arginine
DescriptionN-Methylphenylalanyl-prolyl-arginine 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 N-Methylphenylalanyl-prolyl-arginine. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-methylphenylalanyl-prolyl-arginine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-Methylphenylalanyl-prolyl-arginine 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 HMDB0255190 (N-Methylphenylalanyl-prolyl-arginine)


  Mrv1652309112116462D          

 31 32  0  0  0  0            999 V2000
   -1.6394   -5.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0263   -6.4395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2417   -6.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3714   -6.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1999   -7.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8130   -8.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6415   -8.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1432   -9.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7563   -8.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5847   -7.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0702   -5.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.1226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6832   -4.8256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4902   -4.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9027   -4.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -3.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5970   -4.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1175   -3.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1175   -2.7676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8319   -4.0051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5464   -3.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2609   -4.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9753   -3.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898   -4.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4043   -3.5926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1188   -4.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
Download

3D MOL for HMDB0255190 (N-Methylphenylalanyl-prolyl-arginine)

HMDB0255190
     RDKit          3D
N-Methylphenylalanyl-prolyl-arginine
 63 64  0  0  0  0  0  0  0  0999 V2000
   -4.5428   -0.3243    4.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3983   -0.4110    3.3274 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3943    0.7833    2.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5408    0.7684    1.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5511   -0.3616    0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0061   -0.1450   -0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0678   -1.1238   -1.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6283   -2.3682   -1.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1576   -2.5708   -0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1123   -1.5960    0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0747    1.0284    1.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786    0.1441    2.2439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6006    2.0693    1.0920 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3729    3.1503    0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3002    4.2727    0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1370    3.4907   -0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2359    2.1833    0.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2402    1.0579   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5002    0.1258   -0.5711 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226    1.0542   -0.4439 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2402   -0.0629   -1.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1054   -0.7462   -0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9047   -1.9235   -0.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9821   -1.7732   -1.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9594   -3.0994   -1.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9247    0.5667   -2.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5796    1.6255   -2.1626 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    0.0780   -3.6765 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2391   -2.8118   -0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4126   -1.6330   -2.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0156   -5.2468   -2.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5917   -4.4782   -2.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0132    0.0246   -4.1968 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  3 11  1  0
 11 12  2  0
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 25 26  2  3
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 21 29  1  0
 29 30  2  0
 29 31  1  0
 10  5  1  0
 17 13  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  6 39  1  0
  7 40  1  0
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 27 59  1  0
 27 60  1  0
 28 61  1  0
 28 62  1  0
 31 63  1  0
M  END
Download

3D SDF for HMDB0255190 (N-Methylphenylalanyl-prolyl-arginine)


  Mrv1652309112116462D          

 31 32  0  0  0  0            999 V2000
   -1.6394   -5.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0263   -6.4395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2417   -6.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3714   -6.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1999   -7.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8130   -8.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6415   -8.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1432   -9.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7563   -8.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5847   -7.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0702   -5.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.1226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6832   -4.8256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4902   -4.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9027   -4.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -3.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5970   -4.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1175   -3.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1175   -2.7676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8319   -4.0051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5464   -3.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2609   -4.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9753   -3.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898   -4.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4043   -3.5926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1188   -4.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8332   -3.5926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1188   -4.8301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5464   -2.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2609   -2.3551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8319   -2.3551    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  2  0  0  0  0
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 16 17  1  0  0  0  0
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 23 24  1  0  0  0  0
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 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255190

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H32N6O4/c1-24-16(13-14-7-3-2-4-8-14)19(29)27-12-6-10-17(27)18(28)26-15(20(30)31)9-5-11-25-21(22)23/h2-4,7-8,15-17,24H,5-6,9-13H2,1H3,(H,26,28)(H,30,31)(H4,22,23,25)

> <INCHI_KEY>
LVCPRLFCRFDKSQ-UHFFFAOYSA-N

> <FORMULA>
C21H32N6O4

> <MOLECULAR_WEIGHT>
432.525

> <EXACT_MASS>
432.248503534

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
45.40567707904779

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(diaminomethylidene)amino]-2-({1-[2-(methylamino)-3-phenylpropanoyl]pyrrolidin-2-yl}formamido)pentanoic acid

> <ALOGPS_LOGP>
-0.80

> <JCHEM_LOGP>
-1.931889440141243

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.664628146753813

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4386040607655812

> <JCHEM_PKA_STRONGEST_BASIC>
11.26736923376565

> <JCHEM_POLAR_SURFACE_AREA>
163.14

> <JCHEM_REFRACTIVITY>
115.30779999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(diaminomethylidene)amino]-2-({1-[2-(methylamino)-3-phenylpropanoyl]pyrrolidin-2-yl}formamido)pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0255190 (N-Methylphenylalanyl-prolyl-arginine)

HMDB0255190
     RDKit          3D
N-Methylphenylalanyl-prolyl-arginine
 63 64  0  0  0  0  0  0  0  0999 V2000
   -4.5428   -0.3243    4.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3983   -0.4110    3.3274 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3943    0.7833    2.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5408    0.7684    1.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5511   -0.3616    0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0061   -0.1450   -0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0678   -1.1238   -1.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6283   -2.3682   -1.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1576   -2.5708   -0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1123   -1.5960    0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0747    1.0284    1.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786    0.1441    2.2439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6006    2.0693    1.0920 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3729    3.1503    0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3002    4.2727    0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1370    3.4907   -0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2359    2.1833    0.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2402    1.0579   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5002    0.1258   -0.5711 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226    1.0542   -0.4439 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2402   -0.0629   -1.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1054   -0.7462   -0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9047   -1.9235   -0.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9821   -1.7732   -1.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6937   -3.0328   -1.8194 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9594   -3.0994   -1.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7845   -1.9526   -1.7687 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5670   -4.3646   -2.0984 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9247    0.5667   -2.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5796    1.6255   -2.1626 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    0.0780   -3.6765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8555    0.7557    4.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4053   -0.9113    3.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2053   -0.5790    5.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3344   -1.2809    2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5954    1.6199    3.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5229    0.6411    2.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7473    1.7398    0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5549    0.8273   -0.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6481   -0.9173   -2.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6706   -3.1339   -2.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6035   -3.5257    0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5323   -1.7904    1.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7486    3.0270   -0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1899    3.4655    1.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0044    4.4787    1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5876    5.0784   -0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3141    3.3588   -1.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8238    3.9706    0.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352    2.2603    1.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    1.7819   -0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3840   -0.6959   -1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7883    0.0184    0.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3678   -1.0738    0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4408   -2.2746    0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2391   -2.8118   -0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5441   -1.5499   -2.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7043   -1.0099   -1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7553   -1.4096   -0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4126   -1.6330   -2.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0156   -5.2468   -2.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5917   -4.4782   -2.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0132    0.0246   -4.1968 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  3 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 26 28  1  0
 21 29  1  0
 29 30  2  0
 29 31  1  0
 10  5  1  0
 17 13  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  6 39  1  0
  7 40  1  0
  8 41  1  0
  9 42  1  0
 10 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 20 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
 23 55  1  0
 23 56  1  0
 24 57  1  0
 24 58  1  0
 27 59  1  0
 27 60  1  0
 28 61  1  0
 28 62  1  0
 31 63  1  0
M  END
Download

PDB for HMDB0255190 (N-Methylphenylalanyl-prolyl-arginine)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -3.060 -10.990   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -1.916 -12.020   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -0.451 -11.545   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.693 -12.575   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.373 -14.081   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.518 -15.112   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.197 -16.618   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.267 -17.094   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.412 -16.064   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.091 -14.557   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.131 -10.038   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.334  -9.562   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      -1.275  -9.008   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -2.782  -9.328   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.552  -7.994   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.521  -6.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.114  -7.476   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.219  -6.706   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.219  -5.166   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0       1.553  -7.476   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       2.887  -6.706   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.220  -7.476   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.554  -6.706   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.888  -7.476   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       8.221  -6.706   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       9.555  -7.476   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      10.889  -6.706   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0       9.555  -9.016   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       2.887  -5.166   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.220  -4.396   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       1.553  -4.396   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    3   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   13   18                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   29                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   21   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   64    0
END
Download

3D PDB for HMDB0255190 (N-Methylphenylalanyl-prolyl-arginine)

COMPND    HMDB0255190
HETATM    1  C1  UNL     1      -4.543  -0.324   4.192  1.00  0.00           C  
HETATM    2  N1  UNL     1      -3.398  -0.411   3.327  1.00  0.00           N  
HETATM    3  C2  UNL     1      -3.394   0.783   2.446  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.541   0.768   1.526  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.551  -0.362   0.589  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.006  -0.145  -0.706  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.068  -1.124  -1.628  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.628  -2.368  -1.439  1.00  0.00           C  
HETATM    9  C8  UNL     1      -5.158  -2.571  -0.157  1.00  0.00           C  
HETATM   10  C9  UNL     1      -5.112  -1.596   0.807  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.075   1.028   1.912  1.00  0.00           C  
HETATM   12  O1  UNL     1      -1.179   0.144   2.244  1.00  0.00           O  
HETATM   13  N2  UNL     1      -1.601   2.069   1.092  1.00  0.00           N  
HETATM   14  C11 UNL     1      -2.373   3.150   0.582  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.300   4.273   0.611  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.137   3.491  -0.051  1.00  0.00           C  
HETATM   17  C14 UNL     1      -0.236   2.183   0.681  1.00  0.00           C  
HETATM   18  C15 UNL     1       0.240   1.058  -0.142  1.00  0.00           C  
HETATM   19  O2  UNL     1      -0.500   0.126  -0.571  1.00  0.00           O  
HETATM   20  N3  UNL     1       1.623   1.054  -0.444  1.00  0.00           N  
HETATM   21  C16 UNL     1       2.240  -0.063  -1.243  1.00  0.00           C  
HETATM   22  C17 UNL     1       3.105  -0.746  -0.226  1.00  0.00           C  
HETATM   23  C18 UNL     1       3.905  -1.923  -0.584  1.00  0.00           C  
HETATM   24  C19 UNL     1       4.982  -1.773  -1.606  1.00  0.00           C  
HETATM   25  N4  UNL     1       5.694  -3.033  -1.819  1.00  0.00           N  
HETATM   26  C20 UNL     1       6.959  -3.099  -1.890  1.00  0.00           C  
HETATM   27  N5  UNL     1       7.785  -1.953  -1.769  1.00  0.00           N  
HETATM   28  N6  UNL     1       7.567  -4.365  -2.098  1.00  0.00           N  
HETATM   29  C21 UNL     1       2.925   0.567  -2.372  1.00  0.00           C  
HETATM   30  O3  UNL     1       3.580   1.625  -2.163  1.00  0.00           O  
HETATM   31  O4  UNL     1       2.898   0.078  -3.676  1.00  0.00           O  
HETATM   32  H1  UNL     1      -4.856   0.756   4.216  1.00  0.00           H  
HETATM   33  H2  UNL     1      -5.405  -0.911   3.918  1.00  0.00           H  
HETATM   34  H3  UNL     1      -4.205  -0.579   5.226  1.00  0.00           H  
HETATM   35  H4  UNL     1      -3.334  -1.281   2.788  1.00  0.00           H  
HETATM   36  H5  UNL     1      -3.595   1.620   3.199  1.00  0.00           H  
HETATM   37  H6  UNL     1      -5.523   0.641   2.118  1.00  0.00           H  
HETATM   38  H7  UNL     1      -4.747   1.740   0.995  1.00  0.00           H  
HETATM   39  H8  UNL     1      -3.555   0.827  -0.866  1.00  0.00           H  
HETATM   40  H9  UNL     1      -3.648  -0.917  -2.608  1.00  0.00           H  
HETATM   41  H10 UNL     1      -4.671  -3.134  -2.202  1.00  0.00           H  
HETATM   42  H11 UNL     1      -5.604  -3.526   0.043  1.00  0.00           H  
HETATM   43  H12 UNL     1      -5.532  -1.790   1.808  1.00  0.00           H  
HETATM   44  H13 UNL     1      -2.749   3.027  -0.450  1.00  0.00           H  
HETATM   45  H14 UNL     1      -3.190   3.465   1.284  1.00  0.00           H  
HETATM   46  H15 UNL     1      -1.004   4.479   1.631  1.00  0.00           H  
HETATM   47  H16 UNL     1      -1.588   5.078  -0.034  1.00  0.00           H  
HETATM   48  H17 UNL     1      -0.314   3.359  -1.129  1.00  0.00           H  
HETATM   49  H18 UNL     1       0.824   3.971   0.165  1.00  0.00           H  
HETATM   50  H19 UNL     1       0.435   2.260   1.607  1.00  0.00           H  
HETATM   51  H20 UNL     1       2.301   1.782  -0.155  1.00  0.00           H  
HETATM   52  H21 UNL     1       1.384  -0.696  -1.542  1.00  0.00           H  
HETATM   53  H22 UNL     1       3.788   0.018   0.260  1.00  0.00           H  
HETATM   54  H23 UNL     1       2.368  -1.074   0.590  1.00  0.00           H  
HETATM   55  H24 UNL     1       4.441  -2.275   0.362  1.00  0.00           H  
HETATM   56  H25 UNL     1       3.239  -2.812  -0.838  1.00  0.00           H  
HETATM   57  H26 UNL     1       4.544  -1.550  -2.587  1.00  0.00           H  
HETATM   58  H27 UNL     1       5.704  -1.010  -1.272  1.00  0.00           H  
HETATM   59  H28 UNL     1       7.755  -1.410  -0.878  1.00  0.00           H  
HETATM   60  H29 UNL     1       8.413  -1.633  -2.517  1.00  0.00           H  
HETATM   61  H30 UNL     1       7.016  -5.247  -2.074  1.00  0.00           H  
HETATM   62  H31 UNL     1       8.592  -4.478  -2.287  1.00  0.00           H  
HETATM   63  H32 UNL     1       2.013   0.025  -4.197  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   35
CONECT    3    4   11   36
CONECT    4    5   37   38
CONECT    5    6    6   10
CONECT    6    7   39
CONECT    7    8    8   40
CONECT    8    9   41
CONECT    9   10   10   42
CONECT   10   43
CONECT   11   12   12   13
CONECT   13   14   17
CONECT   14   15   44   45
CONECT   15   16   46   47
CONECT   16   17   48   49
CONECT   17   18   50
CONECT   18   19   19   20
CONECT   20   21   51
CONECT   21   22   29   52
CONECT   22   23   53   54
CONECT   23   24   55   56
CONECT   24   25   57   58
CONECT   25   26   26
CONECT   26   27   28
CONECT   27   59   60
CONECT   28   61   62
CONECT   29   30   30   31
CONECT   31   63
END
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SMILES for HMDB0255190 (N-Methylphenylalanyl-prolyl-arginine)

CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(O)=O
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INCHI for HMDB0255190 (N-Methylphenylalanyl-prolyl-arginine)

InChI=1S/C21H32N6O4/c1-24-16(13-14-7-3-2-4-8-14)19(29)27-12-6-10-17(27)18(28)26-15(20(30)31)9-5-11-25-21(22)23/h2-4,7-8,15-17,24H,5-6,9-13H2,1H3,(H,26,28)(H,30,31)(H4,22,23,25)
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC21H32N6O4
Average Molecular Weight432.525
Monoisotopic Molecular Weight432.248503534
IUPAC Name5-[(diaminomethylidene)amino]-2-({1-[2-(methylamino)-3-phenylpropanoyl]pyrrolidin-2-yl}formamido)pentanoic acid
Traditional Name5-[(diaminomethylidene)amino]-2-({1-[2-(methylamino)-3-phenylpropanoyl]pyrrolidin-2-yl}formamido)pentanoic acid
CAS Registry NumberNot Available
SMILES
CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(O)=O
InChI Identifier
InChI=1S/C21H32N6O4/c1-24-16(13-14-7-3-2-4-8-14)19(29)27-12-6-10-17(27)18(28)26-15(20(30)31)9-5-11-25-21(22)23/h2-4,7-8,15-17,24H,5-6,9-13H2,1H3,(H,26,28)(H,30,31)(H4,22,23,25)
InChI KeyLVCPRLFCRFDKSQ-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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentOligopeptides
Alternative Parents
Substituents
  • Alpha-oligopeptide
  • Proline or derivatives
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • Amphetamine or derivatives
  • Pyrrolidine carboxylic acid or derivatives
  • Pyrrolidine-2-carboxamide
  • N-acylpyrrolidine
  • Aralkylamine
  • Monocyclic benzene moiety
  • Benzenoid
  • Pyrrolidine
  • Tertiary carboxylic acid amide
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Amino acid or derivatives
  • Amino acid
  • Guanidine
  • Azacycle
  • Organoheterocyclic compound
  • Carboxylic acid
  • Secondary aliphatic amine
  • Organic 1,3-dipolar compound
  • Monocarboxylic acid or derivatives
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidamide
  • Secondary amine
  • Amine
  • Organic oxide
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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-0.8ALOGPS
logP-1.9ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)3.44ChemAxon
pKa (Strongest Basic)11.27ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area163.14 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity115.31 m³·mol⁻¹ChemAxon
Polarizability45.41 ųChemAxon
Number of Rings2ChemAxon
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]+199.30130932474
DeepCCS[M-H]-196.86630932474
DeepCCS[M-2H]-231.23430932474
DeepCCS[M+Na]+206.46230932474
AllCCS[M+H]+202.332859911
AllCCS[M+H-H2O]+200.432859911
AllCCS[M+NH4]+204.132859911
AllCCS[M+Na]+204.632859911
AllCCS[M-H]-198.232859911
AllCCS[M+Na-2H]-199.232859911
AllCCS[M+HCOO]-200.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-Methylphenylalanyl-prolyl-arginineCNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(O)=O4156.9Standard polar33892256
N-Methylphenylalanyl-prolyl-arginineCNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(O)=O3043.2Standard non polar33892256
N-Methylphenylalanyl-prolyl-arginineCNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(O)=O3920.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N-Methylphenylalanyl-prolyl-arginine,2TMS,isomer #1CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)O[Si](C)(C)C3709.8Semi standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,2TMS,isomer #1CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)O[Si](C)(C)C3334.2Standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,2TMS,isomer #1CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)O[Si](C)(C)C6010.2Standard polar33892256
N-Methylphenylalanyl-prolyl-arginine,2TMS,isomer #2CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O[Si](C)(C)C)[Si](C)(C)C3657.7Semi standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,2TMS,isomer #2CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O[Si](C)(C)C)[Si](C)(C)C3372.5Standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,2TMS,isomer #2CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O[Si](C)(C)C)[Si](C)(C)C6256.9Standard polar33892256
N-Methylphenylalanyl-prolyl-arginine,2TMS,isomer #3CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)O[Si](C)(C)C)[Si](C)(C)C3535.7Semi standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,2TMS,isomer #3CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)O[Si](C)(C)C)[Si](C)(C)C3318.3Standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,2TMS,isomer #3CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)O[Si](C)(C)C)[Si](C)(C)C6223.8Standard polar33892256
N-Methylphenylalanyl-prolyl-arginine,2TMS,isomer #4CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O3911.4Semi standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,2TMS,isomer #4CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O3358.5Standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,2TMS,isomer #4CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O5850.6Standard polar33892256
N-Methylphenylalanyl-prolyl-arginine,2TMS,isomer #5CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C3859.5Semi standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,2TMS,isomer #5CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C3444.7Standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,2TMS,isomer #5CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C6120.1Standard polar33892256
N-Methylphenylalanyl-prolyl-arginine,2TMS,isomer #6CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C3692.2Semi standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,2TMS,isomer #6CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C3383.1Standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,2TMS,isomer #6CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C6027.0Standard polar33892256
N-Methylphenylalanyl-prolyl-arginine,2TMS,isomer #7CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O3787.1Semi standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,2TMS,isomer #7CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O3503.1Standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,2TMS,isomer #7CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O6072.8Standard polar33892256
N-Methylphenylalanyl-prolyl-arginine,2TMS,isomer #8CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)O)[Si](C)(C)C)[Si](C)(C)C3682.9Semi standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,2TMS,isomer #8CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)O)[Si](C)(C)C)[Si](C)(C)C3417.8Standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,2TMS,isomer #8CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)O)[Si](C)(C)C)[Si](C)(C)C6269.8Standard polar33892256
N-Methylphenylalanyl-prolyl-arginine,3TMS,isomer #1CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C3772.0Semi standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,3TMS,isomer #1CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C3296.7Standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,3TMS,isomer #1CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C5421.8Standard polar33892256
N-Methylphenylalanyl-prolyl-arginine,3TMS,isomer #10CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C3832.9Semi standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,3TMS,isomer #10CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C3569.2Standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,3TMS,isomer #10CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C5907.1Standard polar33892256
N-Methylphenylalanyl-prolyl-arginine,3TMS,isomer #11CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C3666.3Semi standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,3TMS,isomer #11CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C3492.1Standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,3TMS,isomer #11CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C5813.4Standard polar33892256
N-Methylphenylalanyl-prolyl-arginine,3TMS,isomer #2CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C3741.5Semi standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,3TMS,isomer #2CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C3411.3Standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,3TMS,isomer #2CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C5826.7Standard polar33892256
N-Methylphenylalanyl-prolyl-arginine,3TMS,isomer #3CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C3600.3Semi standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,3TMS,isomer #3CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C3365.8Standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,3TMS,isomer #3CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C5765.4Standard polar33892256
N-Methylphenylalanyl-prolyl-arginine,3TMS,isomer #4CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C3651.3Semi standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,3TMS,isomer #4CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C3427.0Standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,3TMS,isomer #4CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C5793.7Standard polar33892256
N-Methylphenylalanyl-prolyl-arginine,3TMS,isomer #5CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3625.5Semi standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,3TMS,isomer #5CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3412.9Standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,3TMS,isomer #5CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C6029.7Standard polar33892256
N-Methylphenylalanyl-prolyl-arginine,3TMS,isomer #6CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C3931.5Semi standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,3TMS,isomer #6CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C3394.9Standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,3TMS,isomer #6CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C5567.0Standard polar33892256
N-Methylphenylalanyl-prolyl-arginine,3TMS,isomer #7CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C3788.1Semi standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,3TMS,isomer #7CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C3333.1Standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,3TMS,isomer #7CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C5454.4Standard polar33892256
N-Methylphenylalanyl-prolyl-arginine,3TMS,isomer #8CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O3798.1Semi standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,3TMS,isomer #8CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O3481.2Standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,3TMS,isomer #8CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O5373.6Standard polar33892256
N-Methylphenylalanyl-prolyl-arginine,3TMS,isomer #9CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C3779.0Semi standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,3TMS,isomer #9CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C3462.1Standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,3TMS,isomer #9CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C5830.8Standard polar33892256
N-Methylphenylalanyl-prolyl-arginine,4TMS,isomer #1CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C3818.3Semi standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,4TMS,isomer #1CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C3359.0Standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,4TMS,isomer #1CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C5186.6Standard polar33892256
N-Methylphenylalanyl-prolyl-arginine,4TMS,isomer #10CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O3771.3Semi standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,4TMS,isomer #10CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O3602.8Standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,4TMS,isomer #10CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O4906.0Standard polar33892256
N-Methylphenylalanyl-prolyl-arginine,4TMS,isomer #11CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C3794.5Semi standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,4TMS,isomer #11CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C3548.3Standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,4TMS,isomer #11CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C5641.3Standard polar33892256
N-Methylphenylalanyl-prolyl-arginine,4TMS,isomer #2CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C3682.3Semi standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,4TMS,isomer #2CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C3310.0Standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,4TMS,isomer #2CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C5092.7Standard polar33892256
N-Methylphenylalanyl-prolyl-arginine,4TMS,isomer #3CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C3697.3Semi standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,4TMS,isomer #3CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C3390.3Standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,4TMS,isomer #3CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C4973.4Standard polar33892256
N-Methylphenylalanyl-prolyl-arginine,4TMS,isomer #4CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3709.9Semi standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,4TMS,isomer #4CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3436.2Standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,4TMS,isomer #4CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C5593.0Standard polar33892256
N-Methylphenylalanyl-prolyl-arginine,4TMS,isomer #5CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C3769.9Semi standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,4TMS,isomer #5CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C3499.0Standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,4TMS,isomer #5CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C5637.6Standard polar33892256
N-Methylphenylalanyl-prolyl-arginine,4TMS,isomer #6CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C3611.2Semi standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,4TMS,isomer #6CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C3431.4Standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,4TMS,isomer #6CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C5573.9Standard polar33892256
N-Methylphenylalanyl-prolyl-arginine,4TMS,isomer #7CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C3868.6Semi standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,4TMS,isomer #7CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C3393.2Standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,4TMS,isomer #7CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C5211.1Standard polar33892256
N-Methylphenylalanyl-prolyl-arginine,4TMS,isomer #8CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C3842.8Semi standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,4TMS,isomer #8CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C3535.4Standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,4TMS,isomer #8CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C5129.8Standard polar33892256
N-Methylphenylalanyl-prolyl-arginine,4TMS,isomer #9CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C3704.6Semi standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,4TMS,isomer #9CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C3434.2Standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,4TMS,isomer #9CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C5023.5Standard polar33892256
N-Methylphenylalanyl-prolyl-arginine,5TMS,isomer #1CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3770.3Semi standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,5TMS,isomer #1CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3383.4Standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,5TMS,isomer #1CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4883.8Standard polar33892256
N-Methylphenylalanyl-prolyl-arginine,5TMS,isomer #2CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C3779.6Semi standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,5TMS,isomer #2CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C3456.5Standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,5TMS,isomer #2CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C4767.2Standard polar33892256
N-Methylphenylalanyl-prolyl-arginine,5TMS,isomer #3CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C3624.9Semi standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,5TMS,isomer #3CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C3390.7Standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,5TMS,isomer #3CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C4659.5Standard polar33892256
N-Methylphenylalanyl-prolyl-arginine,5TMS,isomer #4CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C3708.2Semi standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,5TMS,isomer #4CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C3525.6Standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,5TMS,isomer #4CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C4531.8Standard polar33892256
N-Methylphenylalanyl-prolyl-arginine,5TMS,isomer #5CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3761.1Semi standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,5TMS,isomer #5CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3498.5Standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,5TMS,isomer #5CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C5442.1Standard polar33892256
N-Methylphenylalanyl-prolyl-arginine,5TMS,isomer #6CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C3816.0Semi standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,5TMS,isomer #6CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C3493.5Standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,5TMS,isomer #6CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C4811.1Standard polar33892256
N-Methylphenylalanyl-prolyl-arginine,5TMS,isomer #7CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C3870.1Semi standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,5TMS,isomer #7CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C3660.3Standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,5TMS,isomer #7CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C4701.9Standard polar33892256
N-Methylphenylalanyl-prolyl-arginine,5TMS,isomer #8CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C3721.9Semi standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,5TMS,isomer #8CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C3564.6Standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,5TMS,isomer #8CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C4592.3Standard polar33892256
N-Methylphenylalanyl-prolyl-arginine,6TMS,isomer #1CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3746.9Semi standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,6TMS,isomer #1CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3475.8Standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,6TMS,isomer #1CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4474.4Standard polar33892256
N-Methylphenylalanyl-prolyl-arginine,6TMS,isomer #2CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C3827.7Semi standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,6TMS,isomer #2CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C3596.5Standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,6TMS,isomer #2CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C4365.9Standard polar33892256
N-Methylphenylalanyl-prolyl-arginine,6TMS,isomer #3CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C3665.0Semi standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,6TMS,isomer #3CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C3537.1Standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,6TMS,isomer #3CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C4258.2Standard polar33892256
N-Methylphenylalanyl-prolyl-arginine,6TMS,isomer #4CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C3862.9Semi standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,6TMS,isomer #4CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C3633.5Standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,6TMS,isomer #4CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C4417.9Standard polar33892256
N-Methylphenylalanyl-prolyl-arginine,2TBDMS,isomer #1CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C4107.0Semi standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,2TBDMS,isomer #1CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3686.1Standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,2TBDMS,isomer #1CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C5979.2Standard polar33892256
N-Methylphenylalanyl-prolyl-arginine,2TBDMS,isomer #2CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4128.4Semi standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,2TBDMS,isomer #2CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3786.0Standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,2TBDMS,isomer #2CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C6223.2Standard polar33892256
N-Methylphenylalanyl-prolyl-arginine,2TBDMS,isomer #3CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3932.1Semi standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,2TBDMS,isomer #3CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3705.4Standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,2TBDMS,isomer #3CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C6153.6Standard polar33892256
N-Methylphenylalanyl-prolyl-arginine,2TBDMS,isomer #4CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O4301.0Semi standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,2TBDMS,isomer #4CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O3691.4Standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,2TBDMS,isomer #4CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O5648.4Standard polar33892256
N-Methylphenylalanyl-prolyl-arginine,2TBDMS,isomer #5CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C4292.8Semi standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,2TBDMS,isomer #5CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C3806.8Standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,2TBDMS,isomer #5CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C6093.0Standard polar33892256
N-Methylphenylalanyl-prolyl-arginine,2TBDMS,isomer #6CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C4068.8Semi standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,2TBDMS,isomer #6CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C3711.5Standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,2TBDMS,isomer #6CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C5980.4Standard polar33892256
N-Methylphenylalanyl-prolyl-arginine,2TBDMS,isomer #7CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O4148.9Semi standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,2TBDMS,isomer #7CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3828.6Standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,2TBDMS,isomer #7CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O6011.3Standard polar33892256
N-Methylphenylalanyl-prolyl-arginine,2TBDMS,isomer #8CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4126.4Semi standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,2TBDMS,isomer #8CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3798.6Standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,2TBDMS,isomer #8CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C6228.8Standard polar33892256
N-Methylphenylalanyl-prolyl-arginine,3TBDMS,isomer #1CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C4339.0Semi standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,3TBDMS,isomer #1CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3783.7Standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,3TBDMS,isomer #1CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C5310.7Standard polar33892256
N-Methylphenylalanyl-prolyl-arginine,3TBDMS,isomer #10CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C4439.8Semi standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,3TBDMS,isomer #10CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C4048.0Standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,3TBDMS,isomer #10CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C5871.4Standard polar33892256
N-Methylphenylalanyl-prolyl-arginine,3TBDMS,isomer #11CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C4215.3Semi standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,3TBDMS,isomer #11CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C3945.4Standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,3TBDMS,isomer #11CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C5773.5Standard polar33892256
N-Methylphenylalanyl-prolyl-arginine,3TBDMS,isomer #2CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4368.9Semi standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,3TBDMS,isomer #2CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3914.5Standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,3TBDMS,isomer #2CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5837.2Standard polar33892256
N-Methylphenylalanyl-prolyl-arginine,3TBDMS,isomer #3CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4145.1Semi standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,3TBDMS,isomer #3CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3851.8Standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,3TBDMS,isomer #3CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5758.4Standard polar33892256
N-Methylphenylalanyl-prolyl-arginine,3TBDMS,isomer #4CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C4236.4Semi standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,3TBDMS,isomer #4CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3916.9Standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,3TBDMS,isomer #4CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C5769.0Standard polar33892256
N-Methylphenylalanyl-prolyl-arginine,3TBDMS,isomer #5CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4248.8Semi standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,3TBDMS,isomer #5CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3957.0Standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,3TBDMS,isomer #5CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C6019.2Standard polar33892256
N-Methylphenylalanyl-prolyl-arginine,3TBDMS,isomer #6CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C4534.3Semi standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,3TBDMS,isomer #6CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C3893.3Standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,3TBDMS,isomer #6CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C5452.5Standard polar33892256
N-Methylphenylalanyl-prolyl-arginine,3TBDMS,isomer #7CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C4302.9Semi standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,3TBDMS,isomer #7CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C3800.4Standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,3TBDMS,isomer #7CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C5334.0Standard polar33892256
N-Methylphenylalanyl-prolyl-arginine,3TBDMS,isomer #8CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O4364.1Semi standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,3TBDMS,isomer #8CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3951.5Standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,3TBDMS,isomer #8CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O5252.2Standard polar33892256
N-Methylphenylalanyl-prolyl-arginine,3TBDMS,isomer #9CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4373.5Semi standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,3TBDMS,isomer #9CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3933.7Standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,3TBDMS,isomer #9CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5829.7Standard polar33892256
N-Methylphenylalanyl-prolyl-arginine,4TBDMS,isomer #1CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4619.1Semi standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,4TBDMS,isomer #1CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3990.4Standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,4TBDMS,isomer #1CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5160.2Standard polar33892256
N-Methylphenylalanyl-prolyl-arginine,4TBDMS,isomer #10CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O4497.9Semi standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,4TBDMS,isomer #10CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O4196.6Standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,4TBDMS,isomer #10CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O4891.1Standard polar33892256
N-Methylphenylalanyl-prolyl-arginine,4TBDMS,isomer #11CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4563.2Semi standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,4TBDMS,isomer #11CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4147.2Standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,4TBDMS,isomer #11CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5688.3Standard polar33892256
N-Methylphenylalanyl-prolyl-arginine,4TBDMS,isomer #2CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4370.8Semi standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,4TBDMS,isomer #2CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3942.8Standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,4TBDMS,isomer #2CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5056.1Standard polar33892256
N-Methylphenylalanyl-prolyl-arginine,4TBDMS,isomer #3CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C4419.4Semi standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,4TBDMS,isomer #3CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C4034.5Standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,4TBDMS,isomer #3CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C4945.1Standard polar33892256
N-Methylphenylalanyl-prolyl-arginine,4TBDMS,isomer #4CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)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)[Si](C)(C)C(C)(C)C4478.2Semi standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,4TBDMS,isomer #4CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)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)[Si](C)(C)C(C)(C)C4059.5Standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,4TBDMS,isomer #4CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)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)[Si](C)(C)C(C)(C)C5649.9Standard polar33892256
N-Methylphenylalanyl-prolyl-arginine,4TBDMS,isomer #5CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4570.9Semi standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,4TBDMS,isomer #5CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4122.3Standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,4TBDMS,isomer #5CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5682.7Standard polar33892256
N-Methylphenylalanyl-prolyl-arginine,4TBDMS,isomer #6CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4312.5Semi standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,4TBDMS,isomer #6CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4061.7Standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,4TBDMS,isomer #6CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5607.5Standard polar33892256
N-Methylphenylalanyl-prolyl-arginine,4TBDMS,isomer #7CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4618.8Semi standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,4TBDMS,isomer #7CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4008.5Standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,4TBDMS,isomer #7CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5186.0Standard polar33892256
N-Methylphenylalanyl-prolyl-arginine,4TBDMS,isomer #8CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C4654.5Semi standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,4TBDMS,isomer #8CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C4147.2Standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,4TBDMS,isomer #8CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C5101.8Standard polar33892256
N-Methylphenylalanyl-prolyl-arginine,4TBDMS,isomer #9CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C4421.8Semi standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,4TBDMS,isomer #9CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C4054.3Standard non polar33892256
N-Methylphenylalanyl-prolyl-arginine,4TBDMS,isomer #9CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C4989.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-Methylphenylalanyl-prolyl-arginine GC-MS (Non-derivatized) - 70eV, Positivesplash10-053u-9432000000-09d3ed59018c345407c82021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Methylphenylalanyl-prolyl-arginine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Methylphenylalanyl-prolyl-arginine GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Methylphenylalanyl-prolyl-arginine GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Methylphenylalanyl-prolyl-arginine GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Methylphenylalanyl-prolyl-arginine GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Methylphenylalanyl-prolyl-arginine GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Methylphenylalanyl-prolyl-arginine GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Methylphenylalanyl-prolyl-arginine GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Methylphenylalanyl-prolyl-arginine GC-MS (TBDMS_1_4) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 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, 200 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, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 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, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID19983499
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21121697
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 ]