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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-12-19 20:58:00 UTC

Update Date

2021-09-14 15:37:14 UTC

HMDB ID

HMDB0005774

Secondary Accession Numbers

HMDB05774

Metabolite Identification

Common Name

Endomorphin-2

Description

Endomorphin-2 belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom. Endomorphin-2 has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make endomorphin-2 a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Endomorphin-2.

Structure

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


  Mrv0541 02231220292D          

 42 45  0  0  1  0            999 V2000
   15.5722   -9.5978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4546  -10.7155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2690   -7.2191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6014   -4.7560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4546  -15.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8837  -10.7155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5283   -8.5360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8837  -12.3655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8713   -6.9220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6452   -5.8179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9698   -9.8950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7769   -9.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1895  -10.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6372  -11.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3568   -9.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1692  -11.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1692  -11.9529    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.3129   -8.2811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4546  -12.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9259   -8.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4844   -7.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4546  -13.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7106   -8.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0428   -6.1151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8275   -5.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1692  -13.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7401  -13.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3237   -9.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8820   -7.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4298   -5.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9990   -5.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1692  -14.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7401  -14.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1083   -8.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6667   -7.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4546  -14.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2798   -8.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7836   -4.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3859   -4.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9552   -3.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5573   -3.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3421   -3.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 16  2  0  0  0  0
  3 21  2  0  0  0  0
  4 30  2  0  0  0  0
  5 36  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  7 15  1  0  0  0  0
 18  7  1  6  0  0  0
 17  8  1  1  0  0  0
  9 21  1  0  0  0  0
 24  9  1  6  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 28  2  0  0  0  0
 23 29  1  0  0  0  0
 24 25  1  0  0  0  0
 24 30  1  0  0  0  0
 25 31  1  0  0  0  0
 26 32  1  0  0  0  0
 27 33  2  0  0  0  0
 28 34  1  0  0  0  0
 29 35  2  0  0  0  0
 31 38  2  0  0  0  0
 31 39  1  0  0  0  0
 32 36  2  0  0  0  0
 33 36  1  0  0  0  0
 34 37  2  0  0  0  0
 35 37  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  2  0  0  0  0
 40 42  2  0  0  0  0
 41 42  1  0  0  0  0
M  END

HMDB0005774
     RDKit          3D
Endomorphin-2
 79 82  0  0  0  0  0  0  0  0999 V2000
   -6.6636   -1.2869   -0.7322 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5049   -0.4558   -0.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3495    0.1655   -1.9767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5298   -0.3656    0.1791 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1312    0.3478    1.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3035   -0.3113    1.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5618    0.0250    1.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6580   -0.6253    2.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4502   -1.5995    3.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1890   -1.9283    3.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0988   -1.3011    2.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3882    0.4666   -0.1976 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0660    0.0016   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9301   -1.1925    0.3817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8598    0.7464   -0.3986 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.6471    3.2939   -2.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5884    4.0608   -2.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5960    3.5057   -3.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6434    2.1377   -3.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6861    1.3751   -3.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3198   -0.0552    0.0274 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2659    0.4364    0.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9825    1.6464    1.3552 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4529   -0.1438    1.4662 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5091    0.8537    1.9871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793   -0.1510    2.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2306   -1.4749    1.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3013   -1.0184    0.7420 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4502   -1.4774   -0.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6821   -1.0835   -1.4691 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4959   -2.4406   -0.9697 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9675   -3.2678   -2.1025 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7187   -1.8000   -1.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4539   -0.8531   -0.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0938    0.4961   -0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7759    1.4445   -0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8255    1.1293    0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4745    2.1324    1.4035 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5041   -1.1813    0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4141    1.6494   -4.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1337   -0.7561    2.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1380    1.4664    2.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9019    1.4191    1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815   -0.2764    3.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3408   -1.2774   -2.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7512   -2.2338    0.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
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  4 12  1  0
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 15 16  1  0
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 15 23  1  0
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 29 30  1  0
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 11  6  1  0
 22 17  1  0
 30 26  1  0
 42 36  1  0
  1 43  1  0
  1 44  1  0
  4 45  1  1
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  5 47  1  0
  7 48  1  0
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 35 73  1  0
 35 74  1  0
 37 75  1  0
 38 76  1  0
 40 77  1  0
 41 78  1  0
 42 79  1  0
M  END


  Mrv0541 02231220292D          

 42 45  0  0  1  0            999 V2000
   15.5722   -9.5978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4546  -10.7155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2690   -7.2191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6014   -4.7560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4546  -15.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8837  -10.7155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5283   -8.5360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8837  -12.3655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8713   -6.9220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6452   -5.8179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9698   -9.8950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7769   -9.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.6372  -11.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.8275   -5.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1692  -13.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.8820   -7.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4298   -5.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9990   -5.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1692  -14.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7401  -14.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1083   -8.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6667   -7.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4546  -14.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2798   -8.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7836   -4.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3859   -4.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9552   -3.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5573   -3.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3421   -3.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 16  2  0  0  0  0
  3 21  2  0  0  0  0
  4 30  2  0  0  0  0
  5 36  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  7 15  1  0  0  0  0
 18  7  1  6  0  0  0
 17  8  1  1  0  0  0
  9 21  1  0  0  0  0
 24  9  1  6  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 16 17  1  0  0  0  0
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 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 28  2  0  0  0  0
 23 29  1  0  0  0  0
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 24 30  1  0  0  0  0
 25 31  1  0  0  0  0
 26 32  1  0  0  0  0
 27 33  2  0  0  0  0
 28 34  1  0  0  0  0
 29 35  2  0  0  0  0
 31 38  2  0  0  0  0
 31 39  1  0  0  0  0
 32 36  2  0  0  0  0
 33 36  1  0  0  0  0
 34 37  2  0  0  0  0
 35 37  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  2  0  0  0  0
 40 42  2  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0005774

> <DATABASE_NAME>
hmdb

> <SMILES>
N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H37N5O5/c33-25(18-23-13-15-24(38)16-14-23)32(42)37-17-7-12-28(37)31(41)36-27(20-22-10-5-2-6-11-22)30(40)35-26(29(34)39)19-21-8-3-1-4-9-21/h1-6,8-11,13-16,25-28,38H,7,12,17-20,33H2,(H2,34,39)(H,35,40)(H,36,41)/t25-,26-,27-,28-/m0/s1

> <INCHI_KEY>
XIJHWXXXIMEHKW-LJWNLINESA-N

> <FORMULA>
C32H37N5O5

> <MOLECULAR_WEIGHT>
571.6667

> <EXACT_MASS>
571.279469319

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
61.2532088773601

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]formamido}-N-[(1S)-1-carbamoyl-2-phenylethyl]-3-phenylpropanamide

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
1.8031960751994267

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.238963101178154

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.51030735910985

> <JCHEM_PKA_STRONGEST_BASIC>
7.719930422211127

> <JCHEM_POLAR_SURFACE_AREA>
167.85000000000002

> <JCHEM_REFRACTIVITY>
157.73869999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]formamido}-N-[(1S)-1-carbamoyl-2-phenylethyl]-3-phenylpropanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0005774
     RDKit          3D
Endomorphin-2
 79 82  0  0  0  0  0  0  0  0999 V2000
   -6.6636   -1.2869   -0.7322 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5049   -0.4558   -0.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3495    0.1655   -1.9767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5298   -0.3656    0.1791 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1312    0.3478    1.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3035   -0.3113    1.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5618    0.0250    1.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6580   -0.6253    2.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4502   -1.5995    3.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1890   -1.9283    3.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0988   -1.3011    2.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3882    0.4666   -0.1976 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0660    0.0016   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6434    2.1377   -3.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6861    1.3751   -3.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9825    1.6464    1.3552 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5793   -0.1510    2.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2306   -1.4749    1.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3013   -1.0184    0.7420 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4502   -1.4774   -0.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6821   -1.0835   -1.4691 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4959   -2.4406   -0.9697 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9675   -3.2678   -2.1025 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7187   -1.8000   -1.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4539   -0.8531   -0.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0938    0.4961   -0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7759    1.4445   -0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8255    1.1293    0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4745    2.1324    1.4035 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5041   -1.1813    0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5480   -1.0150   -1.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1281   -1.3658    0.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7564    0.7765    0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6525   -0.3943    1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3039   -2.1206    3.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0375   -2.7022    4.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0726   -1.5458    3.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5945    1.4198   -0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8159    1.6977    0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3856    1.5092   -1.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5923    0.1048   -2.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8422    3.7094   -1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5763    5.1395   -2.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3201    4.1516   -4.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4141    1.6494   -4.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7077    0.2843   -3.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3746   -0.9959   -0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1337   -0.7561    2.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1380    1.4664    2.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9019    1.4191    1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815   -0.2764    3.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5800    0.1342    2.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0632   -2.0408    1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642   -2.0432    2.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7808   -3.1600   -0.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6457   -4.0642   -2.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0833   -2.7184   -2.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3408   -1.2774   -2.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3917   -2.5998   -2.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2716    0.7852   -1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    2.5085   -0.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1362    2.3883    2.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9784   -0.5062    1.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7512   -2.2338    0.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
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 19 20  2  0
 20 21  1  0
 21 22  2  0
 15 23  1  0
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 26 27  1  0
 27 28  1  0
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 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
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 33 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
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 39 41  1  0
 41 42  2  0
 11  6  1  0
 22 17  1  0
 30 26  1  0
 42 36  1  0
  1 43  1  0
  1 44  1  0
  4 45  1  1
  5 46  1  0
  5 47  1  0
  7 48  1  0
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 15 54  1  1
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 33 70  1  1
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 35 73  1  0
 35 74  1  0
 37 75  1  0
 38 76  1  0
 40 77  1  0
 41 78  1  0
 42 79  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      29.068 -17.916   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      28.849 -20.002   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      34.102 -13.476   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      30.989  -8.878   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      28.849 -29.242   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      31.516 -20.002   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      30.853 -15.934   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      31.516 -23.082   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      31.493 -12.921   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      29.204 -10.860   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      31.677 -18.471   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      33.184 -18.150   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      33.954 -19.484   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.923 -20.629   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      30.533 -17.440   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      30.183 -20.772   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      30.183 -22.312   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      32.317 -15.458   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      28.849 -23.082   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      33.462 -16.489   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      32.638 -13.951   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      28.849 -24.622   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      34.927 -16.012   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      31.813 -11.415   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      33.278 -10.939   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      30.183 -25.392   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      27.515 -25.392   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      36.071 -17.043   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      35.246 -14.506   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      30.669 -10.384   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      33.598  -9.433   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      30.183 -26.932   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      27.515 -26.932   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      37.536 -16.567   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      36.711 -14.030   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      28.849 -27.702   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      37.856 -15.061   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      35.063  -8.957   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      32.454  -8.402   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      35.383  -7.450   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      32.774  -6.896   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      34.239  -6.420   0.000  0.00  0.00           C+0
CONECT    1   15                                                            
CONECT    2   16                                                            
CONECT    3   21                                                            
CONECT    4   30                                                            
CONECT    5   36                                                            
CONECT    6   11   14   16                                                  
CONECT    7   15   18                                                       
CONECT    8   17                                                            
CONECT    9   21   24                                                       
CONECT   10   30                                                            
CONECT   11    6   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14    6   13                                                       
CONECT   15    1    7   11                                                  
CONECT   16    2    6   17                                                  
CONECT   17    8   16   19                                                  
CONECT   18    7   20   21                                                  
CONECT   19   17   22                                                       
CONECT   20   18   23                                                       
CONECT   21    3    9   18                                                  
CONECT   22   19   26   27                                                  
CONECT   23   20   28   29                                                  
CONECT   24    9   25   30                                                  
CONECT   25   24   31                                                       
CONECT   26   22   32                                                       
CONECT   27   22   33                                                       
CONECT   28   23   34                                                       
CONECT   29   23   35                                                       
CONECT   30    4   10   24                                                  
CONECT   31   25   38   39                                                  
CONECT   32   26   36                                                       
CONECT   33   27   36                                                       
CONECT   34   28   37                                                       
CONECT   35   29   37                                                       
CONECT   36    5   32   33                                                  
CONECT   37   34   35                                                       
CONECT   38   31   40                                                       
CONECT   39   31   41                                                       
CONECT   40   38   42                                                       
CONECT   41   39   42                                                       
CONECT   42   40   41                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

COMPND    HMDB0005774
HETATM    1  N1  UNL     1      -6.664  -1.287  -0.732  1.00  0.00           N  
HETATM    2  C1  UNL     1      -5.505  -0.456  -0.911  1.00  0.00           C  
HETATM    3  O1  UNL     1      -5.350   0.166  -1.977  1.00  0.00           O  
HETATM    4  C2  UNL     1      -4.530  -0.366   0.179  1.00  0.00           C  
HETATM    5  C3  UNL     1      -5.131   0.348   1.391  1.00  0.00           C  
HETATM    6  C4  UNL     1      -6.303  -0.311   1.948  1.00  0.00           C  
HETATM    7  C5  UNL     1      -7.562   0.025   1.538  1.00  0.00           C  
HETATM    8  C6  UNL     1      -8.658  -0.625   2.088  1.00  0.00           C  
HETATM    9  C7  UNL     1      -8.450  -1.600   3.039  1.00  0.00           C  
HETATM   10  C8  UNL     1      -7.189  -1.928   3.442  1.00  0.00           C  
HETATM   11  C9  UNL     1      -6.099  -1.301   2.914  1.00  0.00           C  
HETATM   12  N2  UNL     1      -3.388   0.467  -0.198  1.00  0.00           N  
HETATM   13  C10 UNL     1      -2.066   0.002  -0.072  1.00  0.00           C  
HETATM   14  O2  UNL     1      -1.930  -1.192   0.382  1.00  0.00           O  
HETATM   15  C11 UNL     1      -0.860   0.746  -0.399  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.639   1.074  -1.834  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.675   1.906  -2.460  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.647   3.294  -2.328  1.00  0.00           C  
HETATM   19  C15 UNL     1      -2.588   4.061  -2.953  1.00  0.00           C  
HETATM   20  C16 UNL     1      -3.596   3.506  -3.731  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.643   2.138  -3.876  1.00  0.00           C  
HETATM   22  C18 UNL     1      -2.686   1.375  -3.239  1.00  0.00           C  
HETATM   23  N3  UNL     1       0.320  -0.055   0.027  1.00  0.00           N  
HETATM   24  C19 UNL     1       1.266   0.436   0.934  1.00  0.00           C  
HETATM   25  O3  UNL     1       0.982   1.646   1.355  1.00  0.00           O  
HETATM   26  C20 UNL     1       2.453  -0.144   1.466  1.00  0.00           C  
HETATM   27  C21 UNL     1       3.509   0.854   1.987  1.00  0.00           C  
HETATM   28  C22 UNL     1       4.579  -0.151   2.468  1.00  0.00           C  
HETATM   29  C23 UNL     1       4.231  -1.475   1.823  1.00  0.00           C  
HETATM   30  N4  UNL     1       3.301  -1.018   0.742  1.00  0.00           N  
HETATM   31  C24 UNL     1       3.450  -1.477  -0.567  1.00  0.00           C  
HETATM   32  O4  UNL     1       2.682  -1.084  -1.469  1.00  0.00           O  
HETATM   33  C25 UNL     1       4.496  -2.441  -0.970  1.00  0.00           C  
HETATM   34  N5  UNL     1       3.968  -3.268  -2.103  1.00  0.00           N  
HETATM   35  C26 UNL     1       5.719  -1.800  -1.572  1.00  0.00           C  
HETATM   36  C27 UNL     1       6.454  -0.853  -0.763  1.00  0.00           C  
HETATM   37  C28 UNL     1       6.094   0.496  -0.858  1.00  0.00           C  
HETATM   38  C29 UNL     1       6.776   1.445  -0.136  1.00  0.00           C  
HETATM   39  C30 UNL     1       7.826   1.129   0.702  1.00  0.00           C  
HETATM   40  O5  UNL     1       8.475   2.132   1.403  1.00  0.00           O  
HETATM   41  C31 UNL     1       8.163  -0.203   0.782  1.00  0.00           C  
HETATM   42  C32 UNL     1       7.504  -1.181   0.075  1.00  0.00           C  
HETATM   43  H1  UNL     1      -7.548  -1.015  -1.163  1.00  0.00           H  
HETATM   44  H2  UNL     1      -6.567  -2.137  -0.173  1.00  0.00           H  
HETATM   45  H3  UNL     1      -4.128  -1.366   0.492  1.00  0.00           H  
HETATM   46  H4  UNL     1      -4.322   0.392   2.174  1.00  0.00           H  
HETATM   47  H5  UNL     1      -5.338   1.388   1.049  1.00  0.00           H  
HETATM   48  H6  UNL     1      -7.756   0.776   0.802  1.00  0.00           H  
HETATM   49  H7  UNL     1      -9.653  -0.394   1.796  1.00  0.00           H  
HETATM   50  H8  UNL     1      -9.304  -2.121   3.481  1.00  0.00           H  
HETATM   51  H9  UNL     1      -7.038  -2.702   4.196  1.00  0.00           H  
HETATM   52  H10 UNL     1      -5.073  -1.546   3.220  1.00  0.00           H  
HETATM   53  H11 UNL     1      -3.594   1.420  -0.552  1.00  0.00           H  
HETATM   54  H12 UNL     1      -0.816   1.698   0.195  1.00  0.00           H  
HETATM   55  H13 UNL     1       0.386   1.509  -1.992  1.00  0.00           H  
HETATM   56  H14 UNL     1      -0.592   0.105  -2.429  1.00  0.00           H  
HETATM   57  H15 UNL     1      -0.842   3.709  -1.708  1.00  0.00           H  
HETATM   58  H16 UNL     1      -2.576   5.140  -2.857  1.00  0.00           H  
HETATM   59  H17 UNL     1      -4.320   4.152  -4.206  1.00  0.00           H  
HETATM   60  H18 UNL     1      -4.414   1.649  -4.476  1.00  0.00           H  
HETATM   61  H19 UNL     1      -2.708   0.284  -3.343  1.00  0.00           H  
HETATM   62  H20 UNL     1       0.375  -0.996  -0.366  1.00  0.00           H  
HETATM   63  H21 UNL     1       2.134  -0.756   2.384  1.00  0.00           H  
HETATM   64  H22 UNL     1       3.138   1.466   2.806  1.00  0.00           H  
HETATM   65  H23 UNL     1       3.902   1.419   1.138  1.00  0.00           H  
HETATM   66  H24 UNL     1       4.482  -0.276   3.572  1.00  0.00           H  
HETATM   67  H25 UNL     1       5.580   0.134   2.150  1.00  0.00           H  
HETATM   68  H26 UNL     1       5.063  -2.041   1.441  1.00  0.00           H  
HETATM   69  H27 UNL     1       3.564  -2.043   2.515  1.00  0.00           H  
HETATM   70  H28 UNL     1       4.781  -3.160  -0.194  1.00  0.00           H  
HETATM   71  H29 UNL     1       4.646  -4.064  -2.158  1.00  0.00           H  
HETATM   72  H30 UNL     1       4.083  -2.718  -2.981  1.00  0.00           H  
HETATM   73  H31 UNL     1       5.341  -1.277  -2.504  1.00  0.00           H  
HETATM   74  H32 UNL     1       6.392  -2.600  -2.013  1.00  0.00           H  
HETATM   75  H33 UNL     1       5.272   0.785  -1.507  1.00  0.00           H  
HETATM   76  H34 UNL     1       6.500   2.508  -0.205  1.00  0.00           H  
HETATM   77  H35 UNL     1       8.136   2.388   2.331  1.00  0.00           H  
HETATM   78  H36 UNL     1       8.978  -0.506   1.424  1.00  0.00           H  
HETATM   79  H37 UNL     1       7.751  -2.234   0.124  1.00  0.00           H  
CONECT    1    2   43   44
CONECT    2    3    3    4
CONECT    4    5   12   45
CONECT    5    6   46   47
CONECT    6    7    7   11
CONECT    7    8   48
CONECT    8    9    9   49
CONECT    9   10   50
CONECT   10   11   11   51
CONECT   11   52
CONECT   12   13   53
CONECT   13   14   14   15
CONECT   15   16   23   54
CONECT   16   17   55   56
CONECT   17   18   18   22
CONECT   18   19   57
CONECT   19   20   20   58
CONECT   20   21   59
CONECT   21   22   22   60
CONECT   22   61
CONECT   23   24   62
CONECT   24   25   25   26
CONECT   26   27   30   63
CONECT   27   28   64   65
CONECT   28   29   66   67
CONECT   29   30   68   69
CONECT   30   31
CONECT   31   32   32   33
CONECT   33   34   35   70
CONECT   34   71   72
CONECT   35   36   73   74
CONECT   36   37   37   42
CONECT   37   38   75
CONECT   38   39   39   76
CONECT   39   40   41
CONECT   40   77
CONECT   41   42   42   78
CONECT   42   79
END

HMDB0005774
     RDKit          3D
Endomorphin-2
 79 82  0  0  0  0  0  0  0  0999 V2000
   -6.6636   -1.2869   -0.7322 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5049   -0.4558   -0.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3495    0.1655   -1.9767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5298   -0.3656    0.1791 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1312    0.3478    1.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3035   -0.3113    1.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5618    0.0250    1.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6580   -0.6253    2.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4502   -1.5995    3.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1890   -1.9283    3.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0988   -1.3011    2.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3882    0.4666   -0.1976 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0660    0.0016   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9301   -1.1925    0.3817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8598    0.7464   -0.3986 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6386    1.0742   -1.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6751    1.9064   -2.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6471    3.2939   -2.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5884    4.0608   -2.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5960    3.5057   -3.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6434    2.1377   -3.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6861    1.3751   -3.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3198   -0.0552    0.0274 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2659    0.4364    0.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9825    1.6464    1.3552 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4529   -0.1438    1.4662 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5091    0.8537    1.9871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793   -0.1510    2.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2306   -1.4749    1.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3013   -1.0184    0.7420 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4502   -1.4774   -0.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6821   -1.0835   -1.4691 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4959   -2.4406   -0.9697 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9675   -3.2678   -2.1025 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7187   -1.8000   -1.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4539   -0.8531   -0.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0938    0.4961   -0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7759    1.4445   -0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8255    1.1293    0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4745    2.1324    1.4035 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1625   -0.2035    0.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5041   -1.1813    0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5480   -1.0150   -1.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5672   -2.1372   -0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1281   -1.3658    0.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3217    0.3924    2.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3383    1.3881    1.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7564    0.7765    0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6525   -0.3943    1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3039   -2.1206    3.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0375   -2.7022    4.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0726   -1.5458    3.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5945    1.4198   -0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8159    1.6977    0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3856    1.5092   -1.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5923    0.1048   -2.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8422    3.7094   -1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5763    5.1395   -2.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3201    4.1516   -4.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4141    1.6494   -4.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7077    0.2843   -3.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3746   -0.9959   -0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1337   -0.7561    2.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1380    1.4664    2.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9019    1.4191    1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815   -0.2764    3.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5800    0.1342    2.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0632   -2.0408    1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642   -2.0432    2.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7808   -3.1600   -0.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6457   -4.0642   -2.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0833   -2.7184   -2.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3408   -1.2774   -2.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3917   -2.5998   -2.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2716    0.7852   -1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    2.5085   -0.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1362    2.3883    2.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9784   -0.5062    1.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7512   -2.2338    0.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 15 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 11  6  1  0
 22 17  1  0
 30 26  1  0
 42 36  1  0
  1 43  1  0
  1 44  1  0
  4 45  1  1
  5 46  1  0
  5 47  1  0
  7 48  1  0
  8 49  1  0
  9 50  1  0
 10 51  1  0
 11 52  1  0
 12 53  1  0
 15 54  1  1
 16 55  1  0
 16 56  1  0
 18 57  1  0
 19 58  1  0
 20 59  1  0
 21 60  1  0
 22 61  1  0
 23 62  1  0
 26 63  1  1
 27 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
 29 68  1  0
 29 69  1  0
 33 70  1  1
 34 71  1  0
 34 72  1  0
 35 73  1  0
 35 74  1  0
 37 75  1  0
 38 76  1  0
 40 77  1  0
 41 78  1  0
 42 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Endomorphin 2	HMDB
H-Tyr-pro-phe-phe-NH2	HMDB
Tyrosyl-prolyl-phenylalanyl-phenylalaninamide	MeSH, HMDB
Tyr-pro-phe-phe-NH2	MeSH, HMDB
(2S)-2-({[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-N-[(1S)-1-(C-hydroxycarbonimidoyl)-2-phenylethyl]-3-phenylpropanimidate	Generator, HMDB
Endomorphin-2	MeSH
L-Tyrosyl-L-prolyl-L-phenylalanyl-L-phenylalaninamide	MeSH, HMDB
Tetrapeptide-15	MeSH, HMDB

Chemical Formula

C₃₂H₃₇N₅O₅

Average Molecular Weight

571.6667

Monoisotopic Molecular Weight

571.279469319

IUPAC Name

(2S)-2-{[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]formamido}-N-[(1S)-1-carbamoyl-2-phenylethyl]-3-phenylpropanamide

Traditional Name

(2S)-2-{[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]formamido}-N-[(1S)-1-carbamoyl-2-phenylethyl]-3-phenylpropanamide

CAS Registry Number

141801-26-5

SMILES

N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O

InChI Identifier

InChI=1S/C32H37N5O5/c33-25(18-23-13-15-24(38)16-14-23)32(42)37-17-7-12-28(37)31(41)36-27(20-22-10-5-2-6-11-22)30(40)35-26(29(34)39)19-21-8-3-1-4-9-21/h1-6,8-11,13-16,25-28,38H,7,12,17-20,33H2,(H2,34,39)(H,35,40)(H,36,41)/t25-,26-,27-,28-/m0/s1

InChI Key

XIJHWXXXIMEHKW-LJWNLINESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflav-2-enes

Direct Parent

Isoflavones

Alternative Parents

Substituents

Hydroxyisoflavonoid
Isoflavone
Chromone
Benzopyran
1-benzopyran
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Pyranone
Monocyclic benzene moiety
Benzenoid
Pyran
Heteroaromatic compound
Oxacycle
Ether
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

methoxyisoflavone (CHEBI:34778 )
7-hydroxyisoflavone (CHEBI:34778 )
isoflavones (C14536 )
Isoflavonoids (C14536 )
Isoflavonoids (LMPK12050104 )

Ontology

Not Available

Endogenous (HMDB: HMDB0005774)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	130 - 131 °C	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
Water Solubility	0.0061 g/L	ALOGPS
logP	1.93	ALOGPS
logP	1.8	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	9.51	ChemAxon
pKa (Strongest Basic)	7.72	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	167.85 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	157.74 m³·mol⁻¹	ChemAxon
Polarizability	61.25 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	228.008	31661259
DarkChem	[M-H]-	218.686	31661259
DeepCCS	[M+H]+	224.522	30932474
DeepCCS	[M-H]-	222.697	30932474
DeepCCS	[M-2H]-	255.939	30932474
DeepCCS	[M+Na]+	230.247	30932474
AllCCS	[M+H]+	232.5	32859911
AllCCS	[M+H-H2O]+	231.4	32859911
AllCCS	[M+NH4]+	233.5	32859911
AllCCS	[M+Na]+	233.7	32859911
AllCCS	[M-H]-	215.4	32859911
AllCCS	[M+Na-2H]-	217.7	32859911
AllCCS	[M+HCOO]-	220.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Endomorphin-2	N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O	5273.0	Standard polar	33892256
Endomorphin-2	N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O	3345.9	Standard non polar	33892256
Endomorphin-2	N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O	5424.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Endomorphin-2,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(N)=O)C=C1	4935.9	Semi standard non polar	33892256
Endomorphin-2,1TMS,isomer #2	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O	4972.6	Semi standard non polar	33892256
Endomorphin-2,1TMS,isomer #3	C[Si](C)(C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC1=CC=C(O)C=C1	4947.2	Semi standard non polar	33892256
Endomorphin-2,1TMS,isomer #4	C[Si](C)(C)N(C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC1=CC=C(O)C=C1)[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O	4869.4	Semi standard non polar	33892256
Endomorphin-2,1TMS,isomer #5	C[Si](C)(C)N(C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC1=CC=C(O)C=C1)[C@@H](CC1=CC=CC=C1)C(N)=O	4840.9	Semi standard non polar	33892256
Endomorphin-2,2TMS,isomer #1	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O	4914.2	Semi standard non polar	33892256
Endomorphin-2,2TMS,isomer #1	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O	4187.5	Standard non polar	33892256
Endomorphin-2,2TMS,isomer #1	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O	7050.5	Standard polar	33892256
Endomorphin-2,2TMS,isomer #10	C[Si](C)(C)NC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C	4707.7	Semi standard non polar	33892256
Endomorphin-2,2TMS,isomer #10	C[Si](C)(C)NC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C	4273.6	Standard non polar	33892256
Endomorphin-2,2TMS,isomer #10	C[Si](C)(C)NC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C	6954.4	Standard polar	33892256
Endomorphin-2,2TMS,isomer #11	C[Si](C)(C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C	4762.7	Semi standard non polar	33892256
Endomorphin-2,2TMS,isomer #11	C[Si](C)(C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C	4255.1	Standard non polar	33892256
Endomorphin-2,2TMS,isomer #11	C[Si](C)(C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C	6962.9	Standard polar	33892256
Endomorphin-2,2TMS,isomer #12	C[Si](C)(C)N(C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC1=CC=C(O)C=C1)[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	4658.2	Semi standard non polar	33892256
Endomorphin-2,2TMS,isomer #12	C[Si](C)(C)N(C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC1=CC=C(O)C=C1)[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	4215.3	Standard non polar	33892256
Endomorphin-2,2TMS,isomer #12	C[Si](C)(C)N(C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC1=CC=C(O)C=C1)[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	7469.3	Standard polar	33892256
Endomorphin-2,2TMS,isomer #2	C[Si](C)(C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1	4867.5	Semi standard non polar	33892256
Endomorphin-2,2TMS,isomer #2	C[Si](C)(C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1	4226.0	Standard non polar	33892256
Endomorphin-2,2TMS,isomer #2	C[Si](C)(C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1	6801.5	Standard polar	33892256
Endomorphin-2,2TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)N2CCC[C@H]2C(=O)N([C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(N)=O)[Si](C)(C)C)C=C1	4794.5	Semi standard non polar	33892256
Endomorphin-2,2TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)N2CCC[C@H]2C(=O)N([C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(N)=O)[Si](C)(C)C)C=C1	4154.4	Standard non polar	33892256
Endomorphin-2,2TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)N2CCC[C@H]2C(=O)N([C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(N)=O)[Si](C)(C)C)C=C1	7367.5	Standard polar	33892256
Endomorphin-2,2TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N([C@@H](CC2=CC=CC=C2)C(N)=O)[Si](C)(C)C)C=C1	4748.9	Semi standard non polar	33892256
Endomorphin-2,2TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N([C@@H](CC2=CC=CC=C2)C(N)=O)[Si](C)(C)C)C=C1	4147.4	Standard non polar	33892256
Endomorphin-2,2TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N([C@@H](CC2=CC=CC=C2)C(N)=O)[Si](C)(C)C)C=C1	7277.9	Standard polar	33892256
Endomorphin-2,2TMS,isomer #5	C[Si](C)(C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C	4888.1	Semi standard non polar	33892256
Endomorphin-2,2TMS,isomer #5	C[Si](C)(C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C	4309.0	Standard non polar	33892256
Endomorphin-2,2TMS,isomer #5	C[Si](C)(C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C	6714.8	Standard polar	33892256
Endomorphin-2,2TMS,isomer #6	C[Si](C)(C)N([C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	4973.2	Semi standard non polar	33892256
Endomorphin-2,2TMS,isomer #6	C[Si](C)(C)N([C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	4315.1	Standard non polar	33892256
Endomorphin-2,2TMS,isomer #6	C[Si](C)(C)N([C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	7295.2	Standard polar	33892256
Endomorphin-2,2TMS,isomer #7	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	4813.4	Semi standard non polar	33892256
Endomorphin-2,2TMS,isomer #7	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	4218.6	Standard non polar	33892256
Endomorphin-2,2TMS,isomer #7	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	7182.6	Standard polar	33892256
Endomorphin-2,2TMS,isomer #8	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	4765.4	Semi standard non polar	33892256
Endomorphin-2,2TMS,isomer #8	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	4230.1	Standard non polar	33892256
Endomorphin-2,2TMS,isomer #8	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	7102.1	Standard polar	33892256
Endomorphin-2,2TMS,isomer #9	C[Si](C)(C)N(C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C	4847.0	Semi standard non polar	33892256
Endomorphin-2,2TMS,isomer #9	C[Si](C)(C)N(C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C	4381.4	Standard non polar	33892256
Endomorphin-2,2TMS,isomer #9	C[Si](C)(C)N(C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C	7003.2	Standard polar	33892256
Endomorphin-2,3TMS,isomer #1	C[Si](C)(C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C	4843.2	Semi standard non polar	33892256
Endomorphin-2,3TMS,isomer #1	C[Si](C)(C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C	4237.7	Standard non polar	33892256
Endomorphin-2,3TMS,isomer #1	C[Si](C)(C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C	6259.7	Standard polar	33892256
Endomorphin-2,3TMS,isomer #10	C[Si](C)(C)NC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C	4687.7	Semi standard non polar	33892256
Endomorphin-2,3TMS,isomer #10	C[Si](C)(C)NC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C	4284.6	Standard non polar	33892256
Endomorphin-2,3TMS,isomer #10	C[Si](C)(C)NC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C	6341.1	Standard polar	33892256
Endomorphin-2,3TMS,isomer #11	C[Si](C)(C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C	4729.5	Semi standard non polar	33892256
Endomorphin-2,3TMS,isomer #11	C[Si](C)(C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C	4270.3	Standard non polar	33892256
Endomorphin-2,3TMS,isomer #11	C[Si](C)(C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C	6303.2	Standard polar	33892256
Endomorphin-2,3TMS,isomer #12	C[Si](C)(C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4876.0	Semi standard non polar	33892256
Endomorphin-2,3TMS,isomer #12	C[Si](C)(C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4353.8	Standard non polar	33892256
Endomorphin-2,3TMS,isomer #12	C[Si](C)(C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	6425.0	Standard polar	33892256
Endomorphin-2,3TMS,isomer #13	C[Si](C)(C)N(C(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O	4894.2	Semi standard non polar	33892256
Endomorphin-2,3TMS,isomer #13	C[Si](C)(C)N(C(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O	4299.2	Standard non polar	33892256
Endomorphin-2,3TMS,isomer #13	C[Si](C)(C)N(C(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O	6899.4	Standard polar	33892256
Endomorphin-2,3TMS,isomer #14	C[Si](C)(C)N(C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC1=CC=CC=C1)C(N)=O	4830.6	Semi standard non polar	33892256
Endomorphin-2,3TMS,isomer #14	C[Si](C)(C)N(C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC1=CC=CC=C1)C(N)=O	4313.0	Standard non polar	33892256
Endomorphin-2,3TMS,isomer #14	C[Si](C)(C)N(C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC1=CC=CC=C1)C(N)=O	6842.7	Standard polar	33892256
Endomorphin-2,3TMS,isomer #15	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)[Si](C)(C)C	4626.5	Semi standard non polar	33892256
Endomorphin-2,3TMS,isomer #15	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)[Si](C)(C)C	4228.9	Standard non polar	33892256
Endomorphin-2,3TMS,isomer #15	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)[Si](C)(C)C	6739.1	Standard polar	33892256
Endomorphin-2,3TMS,isomer #16	C[Si](C)(C)N(C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC1=CC=C(O)C=C1)[C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C	4686.8	Semi standard non polar	33892256
Endomorphin-2,3TMS,isomer #16	C[Si](C)(C)N(C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC1=CC=C(O)C=C1)[C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C	4349.8	Standard non polar	33892256
Endomorphin-2,3TMS,isomer #16	C[Si](C)(C)N(C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC1=CC=C(O)C=C1)[C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C	6647.6	Standard polar	33892256
Endomorphin-2,3TMS,isomer #17	C[Si](C)(C)N(C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC1=CC=C(O)C=C1)[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C	4712.4	Semi standard non polar	33892256
Endomorphin-2,3TMS,isomer #17	C[Si](C)(C)N(C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC1=CC=C(O)C=C1)[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C	4342.3	Standard non polar	33892256
Endomorphin-2,3TMS,isomer #17	C[Si](C)(C)N(C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC1=CC=C(O)C=C1)[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C	6644.5	Standard polar	33892256
Endomorphin-2,3TMS,isomer #18	C[Si](C)(C)NC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	4575.2	Semi standard non polar	33892256
Endomorphin-2,3TMS,isomer #18	C[Si](C)(C)NC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	4250.9	Standard non polar	33892256
Endomorphin-2,3TMS,isomer #18	C[Si](C)(C)NC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	6608.3	Standard polar	33892256
Endomorphin-2,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	4935.0	Semi standard non polar	33892256
Endomorphin-2,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	4249.9	Standard non polar	33892256
Endomorphin-2,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	6785.1	Standard polar	33892256
Endomorphin-2,3TMS,isomer #3	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N1CCC[C@H]1C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	4780.3	Semi standard non polar	33892256
Endomorphin-2,3TMS,isomer #3	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N1CCC[C@H]1C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	4151.3	Standard non polar	33892256
Endomorphin-2,3TMS,isomer #3	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N1CCC[C@H]1C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	6680.1	Standard polar	33892256
Endomorphin-2,3TMS,isomer #4	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	4718.9	Semi standard non polar	33892256
Endomorphin-2,3TMS,isomer #4	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	4145.8	Standard non polar	33892256
Endomorphin-2,3TMS,isomer #4	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	6613.8	Standard polar	33892256
Endomorphin-2,3TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	4796.2	Semi standard non polar	33892256
Endomorphin-2,3TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	4296.7	Standard non polar	33892256
Endomorphin-2,3TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	6503.1	Standard polar	33892256
Endomorphin-2,3TMS,isomer #6	C[Si](C)(C)NC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	4676.6	Semi standard non polar	33892256
Endomorphin-2,3TMS,isomer #6	C[Si](C)(C)NC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	4183.1	Standard non polar	33892256
Endomorphin-2,3TMS,isomer #6	C[Si](C)(C)NC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	6459.5	Standard polar	33892256
Endomorphin-2,3TMS,isomer #7	C[Si](C)(C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	4721.1	Semi standard non polar	33892256
Endomorphin-2,3TMS,isomer #7	C[Si](C)(C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	4173.1	Standard non polar	33892256
Endomorphin-2,3TMS,isomer #7	C[Si](C)(C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	6465.4	Standard polar	33892256
Endomorphin-2,3TMS,isomer #8	C[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)N2CCC[C@H]2C(=O)N([C@@H](CC2=CC=CC=C2)C(=O)N([C@@H](CC2=CC=CC=C2)C(N)=O)[Si](C)(C)C)[Si](C)(C)C)C=C1	4633.4	Semi standard non polar	33892256
Endomorphin-2,3TMS,isomer #8	C[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)N2CCC[C@H]2C(=O)N([C@@H](CC2=CC=CC=C2)C(=O)N([C@@H](CC2=CC=CC=C2)C(N)=O)[Si](C)(C)C)[Si](C)(C)C)C=C1	4128.4	Standard non polar	33892256
Endomorphin-2,3TMS,isomer #8	C[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)N2CCC[C@H]2C(=O)N([C@@H](CC2=CC=CC=C2)C(=O)N([C@@H](CC2=CC=CC=C2)C(N)=O)[Si](C)(C)C)[Si](C)(C)C)C=C1	6974.6	Standard polar	33892256
Endomorphin-2,3TMS,isomer #9	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C	4793.6	Semi standard non polar	33892256
Endomorphin-2,3TMS,isomer #9	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C	4378.4	Standard non polar	33892256
Endomorphin-2,3TMS,isomer #9	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C	6380.4	Standard polar	33892256
Endomorphin-2,4TMS,isomer #1	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C	4789.6	Semi standard non polar	33892256
Endomorphin-2,4TMS,isomer #1	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C	4301.2	Standard non polar	33892256
Endomorphin-2,4TMS,isomer #1	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C	5964.6	Standard polar	33892256
Endomorphin-2,4TMS,isomer #10	C[Si](C)(C)NC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	4588.6	Semi standard non polar	33892256
Endomorphin-2,4TMS,isomer #10	C[Si](C)(C)NC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	4156.6	Standard non polar	33892256
Endomorphin-2,4TMS,isomer #10	C[Si](C)(C)NC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	6175.3	Standard polar	33892256
Endomorphin-2,4TMS,isomer #11	C[Si](C)(C)N(C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4876.0	Semi standard non polar	33892256
Endomorphin-2,4TMS,isomer #11	C[Si](C)(C)N(C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4439.2	Standard non polar	33892256
Endomorphin-2,4TMS,isomer #11	C[Si](C)(C)N(C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6106.1	Standard polar	33892256
Endomorphin-2,4TMS,isomer #12	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4698.9	Semi standard non polar	33892256
Endomorphin-2,4TMS,isomer #12	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4345.6	Standard non polar	33892256
Endomorphin-2,4TMS,isomer #12	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5990.8	Standard polar	33892256
Endomorphin-2,4TMS,isomer #13	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4684.2	Semi standard non polar	33892256
Endomorphin-2,4TMS,isomer #13	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4353.8	Standard non polar	33892256
Endomorphin-2,4TMS,isomer #13	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6039.4	Standard polar	33892256
Endomorphin-2,4TMS,isomer #14	C[Si](C)(C)NC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4580.7	Semi standard non polar	33892256
Endomorphin-2,4TMS,isomer #14	C[Si](C)(C)NC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4271.2	Standard non polar	33892256
Endomorphin-2,4TMS,isomer #14	C[Si](C)(C)NC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5965.4	Standard polar	33892256
Endomorphin-2,4TMS,isomer #15	C[Si](C)(C)NC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4793.3	Semi standard non polar	33892256
Endomorphin-2,4TMS,isomer #15	C[Si](C)(C)NC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4355.0	Standard non polar	33892256
Endomorphin-2,4TMS,isomer #15	C[Si](C)(C)NC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6072.4	Standard polar	33892256
Endomorphin-2,4TMS,isomer #16	C[Si](C)(C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4829.3	Semi standard non polar	33892256
Endomorphin-2,4TMS,isomer #16	C[Si](C)(C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4334.3	Standard non polar	33892256
Endomorphin-2,4TMS,isomer #16	C[Si](C)(C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6025.6	Standard polar	33892256
Endomorphin-2,4TMS,isomer #17	C[Si](C)(C)N(C(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	4797.1	Semi standard non polar	33892256
Endomorphin-2,4TMS,isomer #17	C[Si](C)(C)N(C(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	4308.4	Standard non polar	33892256
Endomorphin-2,4TMS,isomer #17	C[Si](C)(C)N(C(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	6500.4	Standard polar	33892256
Endomorphin-2,4TMS,isomer #18	C[Si](C)(C)N(C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC1=CC=C(O)C=C1)[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4638.7	Semi standard non polar	33892256
Endomorphin-2,4TMS,isomer #18	C[Si](C)(C)N(C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC1=CC=C(O)C=C1)[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4327.2	Standard non polar	33892256
Endomorphin-2,4TMS,isomer #18	C[Si](C)(C)N(C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC1=CC=C(O)C=C1)[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6336.6	Standard polar	33892256
Endomorphin-2,4TMS,isomer #2	C[Si](C)(C)NC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C	4680.7	Semi standard non polar	33892256
Endomorphin-2,4TMS,isomer #2	C[Si](C)(C)NC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C	4204.6	Standard non polar	33892256
Endomorphin-2,4TMS,isomer #2	C[Si](C)(C)NC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C	5929.1	Standard polar	33892256
Endomorphin-2,4TMS,isomer #3	C[Si](C)(C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C	4711.7	Semi standard non polar	33892256
Endomorphin-2,4TMS,isomer #3	C[Si](C)(C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C	4195.8	Standard non polar	33892256
Endomorphin-2,4TMS,isomer #3	C[Si](C)(C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C	5888.7	Standard polar	33892256
Endomorphin-2,4TMS,isomer #4	C[Si](C)(C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4878.7	Semi standard non polar	33892256
Endomorphin-2,4TMS,isomer #4	C[Si](C)(C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4288.8	Standard non polar	33892256
Endomorphin-2,4TMS,isomer #4	C[Si](C)(C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	6005.4	Standard polar	33892256
Endomorphin-2,4TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)N2CCC[C@H]2C(=O)N([C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(N)=O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	4892.5	Semi standard non polar	33892256
Endomorphin-2,4TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)N2CCC[C@H]2C(=O)N([C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(N)=O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	4214.2	Standard non polar	33892256
Endomorphin-2,4TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)N2CCC[C@H]2C(=O)N([C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(N)=O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	6438.4	Standard polar	33892256
Endomorphin-2,4TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N([C@@H](CC2=CC=CC=C2)C(N)=O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	4842.3	Semi standard non polar	33892256
Endomorphin-2,4TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N([C@@H](CC2=CC=CC=C2)C(N)=O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	4220.6	Standard non polar	33892256
Endomorphin-2,4TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N([C@@H](CC2=CC=CC=C2)C(N)=O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	6393.3	Standard polar	33892256
Endomorphin-2,4TMS,isomer #7	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N1CCC[C@H]1C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)[Si](C)(C)C	4630.6	Semi standard non polar	33892256
Endomorphin-2,4TMS,isomer #7	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N1CCC[C@H]1C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)[Si](C)(C)C	4138.6	Standard non polar	33892256
Endomorphin-2,4TMS,isomer #7	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N1CCC[C@H]1C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)[Si](C)(C)C	6305.1	Standard polar	33892256
Endomorphin-2,4TMS,isomer #8	C[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)N2CCC[C@H]2C(=O)N([C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	4706.9	Semi standard non polar	33892256
Endomorphin-2,4TMS,isomer #8	C[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)N2CCC[C@H]2C(=O)N([C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	4246.8	Standard non polar	33892256
Endomorphin-2,4TMS,isomer #8	C[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)N2CCC[C@H]2C(=O)N([C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	6199.8	Standard polar	33892256
Endomorphin-2,4TMS,isomer #9	C[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N([C@@H](CC2=CC=CC=C2)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	4704.0	Semi standard non polar	33892256
Endomorphin-2,4TMS,isomer #9	C[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N([C@@H](CC2=CC=CC=C2)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	4260.1	Standard non polar	33892256
Endomorphin-2,4TMS,isomer #9	C[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N([C@@H](CC2=CC=CC=C2)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	6204.1	Standard polar	33892256
Endomorphin-2,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(N)=O)C=C1	5226.8	Semi standard non polar	33892256
Endomorphin-2,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O	5173.1	Semi standard non polar	33892256
Endomorphin-2,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC1=CC=C(O)C=C1	5135.4	Semi standard non polar	33892256
Endomorphin-2,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC1=CC=C(O)C=C1)[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O	5083.6	Semi standard non polar	33892256
Endomorphin-2,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC1=CC=C(O)C=C1)[C@@H](CC1=CC=CC=C1)C(N)=O	5059.3	Semi standard non polar	33892256
Endomorphin-2,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O	5317.8	Semi standard non polar	33892256
Endomorphin-2,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O	4538.0	Standard non polar	33892256
Endomorphin-2,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O	6958.0	Standard polar	33892256
Endomorphin-2,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	5115.6	Semi standard non polar	33892256
Endomorphin-2,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	4602.2	Standard non polar	33892256
Endomorphin-2,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	6822.1	Standard polar	33892256
Endomorphin-2,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	5115.1	Semi standard non polar	33892256
Endomorphin-2,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	4584.0	Standard non polar	33892256
Endomorphin-2,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	6826.2	Standard polar	33892256
Endomorphin-2,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC1=CC=C(O)C=C1)[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C(C)(C)C	5088.0	Semi standard non polar	33892256
Endomorphin-2,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC1=CC=C(O)C=C1)[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C(C)(C)C	4561.1	Standard non polar	33892256
Endomorphin-2,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC1=CC=C(O)C=C1)[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C(C)(C)C	7300.8	Standard polar	33892256
Endomorphin-2,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	5253.0	Semi standard non polar	33892256
Endomorphin-2,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	4556.5	Standard non polar	33892256
Endomorphin-2,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	6725.4	Standard polar	33892256
Endomorphin-2,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)N2CCC[C@H]2C(=O)N([C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(N)=O)[Si](C)(C)C(C)(C)C)C=C1	5235.4	Semi standard non polar	33892256
Endomorphin-2,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)N2CCC[C@H]2C(=O)N([C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(N)=O)[Si](C)(C)C(C)(C)C)C=C1	4509.4	Standard non polar	33892256
Endomorphin-2,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)N2CCC[C@H]2C(=O)N([C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(N)=O)[Si](C)(C)C(C)(C)C)C=C1	7232.5	Standard polar	33892256
Endomorphin-2,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N([C@@H](CC2=CC=CC=C2)C(N)=O)[Si](C)(C)C(C)(C)C)C=C1	5223.2	Semi standard non polar	33892256
Endomorphin-2,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N([C@@H](CC2=CC=CC=C2)C(N)=O)[Si](C)(C)C(C)(C)C)C=C1	4512.8	Standard non polar	33892256
Endomorphin-2,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N([C@@H](CC2=CC=CC=C2)C(N)=O)[Si](C)(C)C(C)(C)C)C=C1	7162.8	Standard polar	33892256
Endomorphin-2,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C	5225.7	Semi standard non polar	33892256
Endomorphin-2,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C	4628.8	Standard non polar	33892256
Endomorphin-2,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C	6631.6	Standard polar	33892256
Endomorphin-2,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N([C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C(C)(C)C	5338.7	Semi standard non polar	33892256
Endomorphin-2,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N([C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C(C)(C)C	4613.8	Standard non polar	33892256
Endomorphin-2,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N([C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C(C)(C)C	7112.1	Standard polar	33892256
Endomorphin-2,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C(C)(C)C	5163.3	Semi standard non polar	33892256
Endomorphin-2,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C(C)(C)C	4572.6	Standard non polar	33892256
Endomorphin-2,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C(C)(C)C	7030.9	Standard polar	33892256
Endomorphin-2,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C(C)(C)C	5139.6	Semi standard non polar	33892256
Endomorphin-2,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C(C)(C)C	4585.1	Standard non polar	33892256
Endomorphin-2,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C(C)(C)C	6979.9	Standard polar	33892256
Endomorphin-2,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	5239.4	Semi standard non polar	33892256
Endomorphin-2,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	4668.8	Standard non polar	33892256
Endomorphin-2,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	6843.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Endomorphin-2 GC-MS (Non-derivatized) - 70eV, Positive	splash10-01qi-7632920000-61c9c3747ad919a34c4d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Endomorphin-2 GC-MS (1 TMS) - 70eV, Positive	splash10-0zfu-9443853000-b0f6cf2c32cb5ac7bcca	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Endomorphin-2 GC-MS ("Endomorphin-2,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Endomorphin-2 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Endomorphin-2 GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Endomorphin-2 GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Endomorphin-2 GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Endomorphin-2 GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Endomorphin-2 GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Endomorphin-2 GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Endomorphin-2 GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Endomorphin-2 GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Endomorphin-2 10V, Positive-QTOF	splash10-0ab9-0532290000-d0fd32e7d5d368aa05e9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Endomorphin-2 20V, Positive-QTOF	splash10-00yr-1942010000-5ab5f523355007c7035d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Endomorphin-2 40V, Positive-QTOF	splash10-00xr-5930000000-cd6666801968bdeee246	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Endomorphin-2 10V, Negative-QTOF	splash10-00di-0101190000-e9403040412cd1a9fc72	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Endomorphin-2 20V, Negative-QTOF	splash10-03di-2965550000-1bb3d8a636a7d6c56062	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Endomorphin-2 40V, Negative-QTOF	splash10-01ox-9741100000-f250d43c7be9e88c4b87	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Endomorphin-2 10V, Positive-QTOF	splash10-05fr-0200190000-588c4199c498359ce9ae	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Endomorphin-2 20V, Positive-QTOF	splash10-0abj-0900230000-da52f0e85cfb83709a36	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Endomorphin-2 40V, Positive-QTOF	splash10-00dj-5900000000-8a102e76f50fa2d16995	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Endomorphin-2 10V, Negative-QTOF	splash10-00di-0000190000-3c226367db9570ed339a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Endomorphin-2 20V, Negative-QTOF	splash10-05fu-5335790000-c4bd1a1b31a969d34acc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Endomorphin-2 40V, Negative-QTOF	splash10-00kf-9683200000-5dde9bfa06e8110d9fc8	2021-09-22	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

FDB023764

KNApSAcK ID

Not Available

Chemspider ID

4470615

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Endomorphin-2

METLIN ID

Not Available

PubChem Compound

5311081

PDB ID

Not Available

ChEBI ID

297398

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Shimizu, Yoshiro; Takahashi, Motohiro; Fukumizu, Atsuko; Tsuda, Yuko; Bryant, Sharon D.; Lazarus, Lawrence H.; Okada, Yoshio. Synthesis of endomorphin analogs and studies on the structure-opioid receptor-binding activity relationship. Peptide Science (1999), Volume Date 1998, 35th 197-200.

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Yu Y, Cui Y, Wang X, Fan YZ, Liu J, Yan X, Wang R: Endomorphin1 and endomorphin2, endogenous potent inhibitors of electrical field stimulation (EFS)-induced cholinergic contractions of rat isolated bronchus. Peptides. 2006 Jul;27(7):1846-51. Epub 2006 Mar 27. [PubMed:16564113 ]
Feng Y, Zhao QY, Chen Q, Wang R: Vasorelaxant responses to endomorphin1[psi] and endomorphin2[psi], analogues of endomorphins, in rat aorta rings. Pharmazie. 2005 Nov;60(11):851-5. [PubMed:16320949 ]
Yu Y, Wang CL, Cui Y, Fan YZ, Liu J, Shao X, Liu HM, Wang R: C-terminal amide to alcohol conversion changes the cardiovascular effects of endomorphins in anesthetized rats. Peptides. 2006 Jan;27(1):136-43. Epub 2005 Sep 1. [PubMed:16139930 ]

Showing metabocard for Endomorphin-2 (HMDB0005774)

MOL for HMDB0005774 (Endomorphin-2)

3D MOL for HMDB0005774 (Endomorphin-2)

3D SDF for HMDB0005774 (Endomorphin-2)

3D-SDF for HMDB0005774 (Endomorphin-2)

PDB for HMDB0005774 (Endomorphin-2)

3D PDB for HMDB0005774 (Endomorphin-2)

SMILES for HMDB0005774 (Endomorphin-2)

INCHI for HMDB0005774 (Endomorphin-2)

Structure for HMDB0005774 (Endomorphin-2)

3D Structure for HMDB0005774 (Endomorphin-2)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra