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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-12-19 21:07:26 UTC

Update Date

2021-09-14 15:37:14 UTC

HMDB ID

HMDB0005777

Secondary Accession Numbers

HMDB05777

Metabolite Identification

Common Name

Morphiceptin

Description

Morphiceptin 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. Morphiceptin 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 morphiceptin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Morphiceptin.

Structure

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

  Mrv0541 02231220292D          

 38 41  0  0  1  0            999 V2000
   15.5719   -7.9268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2688   -5.5482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4544   -9.0444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3863   -4.4306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4544  -13.9944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8834   -9.0444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8711   -5.2511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5281   -6.8650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8834  -10.6944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6718   -3.1931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9695   -8.2239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7767   -8.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1891   -8.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 36 38  2  0  0  0  0
 37 38  1  0  0  0  0
M  END

HMDB0005777
     RDKit          3D
Morphiceptin
 73 76  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv0541 02231220292D          

 38 41  0  0  1  0            999 V2000
   15.5719   -7.9268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2688   -5.5482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  7 21  1  0  0  0  0
 19  8  1  6  0  0  0
  8 20  1  0  0  0  0
 24  9  1  1  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  1  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 26  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  2  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  2  0  0  0  0
 31 36  1  0  0  0  0
 32 37  2  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
 36 38  2  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0005777

> <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)N1CCC[C@H]1C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H35N5O5/c29-21(16-19-10-12-20(34)13-11-19)27(37)33-15-5-9-24(33)26(36)31-22(17-18-6-2-1-3-7-18)28(38)32-14-4-8-23(32)25(30)35/h1-3,6-7,10-13,21-24,34H,4-5,8-9,14-17,29H2,(H2,30,35)(H,31,36)/t21-,22-,23-,24-/m0/s1

> <INCHI_KEY>
LSQXZIUREIDSHZ-ZJZGAYNASA-N

> <FORMULA>
C28H35N5O5

> <MOLECULAR_WEIGHT>
521.608

> <EXACT_MASS>
521.263819255

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
54.86066443229055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
0.41964737798170865

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.543343463314418

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.510704425615884

> <JCHEM_PKA_STRONGEST_BASIC>
7.719939586035956

> <JCHEM_POLAR_SURFACE_AREA>
159.06

> <JCHEM_REFRACTIVITY>
140.8088

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0005777
     RDKit          3D
Morphiceptin
 73 76  0  0  0  0  0  0  0  0999 V2000
   -5.8613    0.0226   -2.7418 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6467   -1.3061   -3.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1731   -1.6639   -4.2600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8179   -2.2163   -2.3598 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6479   -3.3860   -1.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4191   -3.5078   -0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1089   -2.0812   -0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3546   -1.5569   -1.1443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3326   -0.5829   -1.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7888   -0.2558   -2.1753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8620    0.0666    0.1782 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0069    0.8531    0.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6052    1.5441    2.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0850    2.8202    1.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7016    3.4762    3.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8398    2.8481    4.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3527    1.5882    4.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7278    0.9537    3.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7427    0.9520   -0.1420 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4219    0.7265    0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2808   -0.2872    1.0607 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6132    1.6267   -0.0054 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5777    2.2416   -1.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8681    3.0802   -1.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6406    2.5489   -0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0078    1.2159    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6449   -0.0077    0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7879   -1.0181    0.0735 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0253   -0.4242    0.2083 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2088   -1.8466   -0.1319 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1383    0.3583   -0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3990   -0.4491   -0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9488   -1.2977   -0.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0898   -2.0435   -0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6901   -1.9283    0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8373   -2.6573    0.8599 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1355   -1.0632    1.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9872   -0.3210    1.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2194    0.7725   -3.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6544    0.2186   -2.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9280   -2.5802   -2.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2963   -4.3106   -2.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7462   -3.2313   -2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5700   -4.1659   -0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3724   -3.8341    0.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0916   -1.5541    0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5532   -2.1566    0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5243   -0.7063    0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4261    1.5828    0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8432    0.1877    1.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9722    3.3265    1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2894    4.4727    3.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5306    3.3875    5.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4468    1.1240    5.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1261   -0.0369    3.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9209    1.7690   -0.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6077    2.5555    0.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3028    2.8674   -1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6811    1.4638   -2.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6614    4.1435   -1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4895    2.8314   -2.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2937    3.0962    0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6908    2.5484   -0.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363   -0.4590    1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0803   -2.1489    0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3337   -1.9028   -1.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3640    1.3019    0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0846    0.4767   -1.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5139   -1.4157   -1.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4924   -2.7035   -1.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2189   -3.2753    0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6383   -1.0034    2.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6039    0.3364    1.9356 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
  8  4  1  0
 18 13  1  0
 26 22  1  0
 38 32  1  0
  1 39  1  0
  1 40  1  0
  4 41  1  6
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
 11 48  1  1
 12 49  1  0
 12 50  1  0
 14 51  1  0
 15 52  1  0
 16 53  1  0
 17 54  1  0
 18 55  1  0
 19 56  1  0
 22 57  1  1
 23 58  1  0
 23 59  1  0
 24 60  1  0
 24 61  1  0
 25 62  1  0
 25 63  1  0
 29 64  1  1
 30 65  1  0
 30 66  1  0
 31 67  1  0
 31 68  1  0
 33 69  1  0
 34 70  1  0
 36 71  1  0
 37 72  1  0
 38 73  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 -14.797   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      34.102 -10.357   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      28.848 -16.883   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      34.321  -8.270   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      28.848 -26.123   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      31.516 -16.883   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      31.493  -9.802   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      30.853 -12.815   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      31.516 -19.963   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      32.987  -5.961   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      31.676 -15.351   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      33.183 -15.031   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      33.953 -16.365   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.922 -17.509   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      31.654  -8.270   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      30.247  -7.644   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      29.986 -10.122   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      29.216  -8.788   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      32.317 -12.339   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      30.532 -14.321   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      32.637 -10.832   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      30.182 -17.653   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      33.461 -13.369   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      30.182 -19.193   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      32.987  -7.500   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      28.848 -19.963   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      34.926 -12.893   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      28.848 -21.503   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      36.071 -13.924   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      35.246 -11.387   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      30.182 -22.273   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      27.515 -22.273   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      37.535 -13.448   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      36.711 -10.911   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      37.855 -11.942   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      30.182 -23.813   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      27.515 -23.813   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      28.848 -24.583   0.000  0.00  0.00           C+0
CONECT    1   20                                                            
CONECT    2   21                                                            
CONECT    3   22                                                            
CONECT    4   25                                                            
CONECT    5   38                                                            
CONECT    6   11   14   22                                                  
CONECT    7   15   17   21                                                  
CONECT    8   19   20                                                       
CONECT    9   24                                                            
CONECT   10   25                                                            
CONECT   11    6   12   20                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14    6   13                                                       
CONECT   15    7   16   25                                                  
CONECT   16   15   18                                                       
CONECT   17    7   18                                                       
CONECT   18   16   17                                                       
CONECT   19    8   21   23                                                  
CONECT   20    1    8   11                                                  
CONECT   21    2    7   19                                                  
CONECT   22    3    6   24                                                  
CONECT   23   19   27                                                       
CONECT   24    9   22   26                                                  
CONECT   25    4   10   15                                                  
CONECT   26   24   28                                                       
CONECT   27   23   29   30                                                  
CONECT   28   26   31   32                                                  
CONECT   29   27   33                                                       
CONECT   30   27   34                                                       
CONECT   31   28   36                                                       
CONECT   32   28   37                                                       
CONECT   33   29   35                                                       
CONECT   34   30   35                                                       
CONECT   35   33   34                                                       
CONECT   36   31   38                                                       
CONECT   37   32   38                                                       
CONECT   38    5   36   37                                                  
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

COMPND    HMDB0005777
HETATM    1  N1  UNL     1      -5.861   0.023  -2.742  1.00  0.00           N  
HETATM    2  C1  UNL     1      -5.647  -1.306  -3.180  1.00  0.00           C  
HETATM    3  O1  UNL     1      -6.173  -1.664  -4.260  1.00  0.00           O  
HETATM    4  C2  UNL     1      -4.818  -2.216  -2.360  1.00  0.00           C  
HETATM    5  C3  UNL     1      -5.648  -3.386  -1.932  1.00  0.00           C  
HETATM    6  C4  UNL     1      -5.419  -3.508  -0.459  1.00  0.00           C  
HETATM    7  C5  UNL     1      -5.109  -2.081  -0.039  1.00  0.00           C  
HETATM    8  N2  UNL     1      -4.355  -1.557  -1.144  1.00  0.00           N  
HETATM    9  C6  UNL     1      -3.333  -0.583  -1.074  1.00  0.00           C  
HETATM   10  O2  UNL     1      -2.789  -0.256  -2.175  1.00  0.00           O  
HETATM   11  C7  UNL     1      -2.862   0.067   0.178  1.00  0.00           C  
HETATM   12  C8  UNL     1      -4.007   0.853   0.761  1.00  0.00           C  
HETATM   13  C9  UNL     1      -3.605   1.544   2.019  1.00  0.00           C  
HETATM   14  C10 UNL     1      -3.085   2.820   1.980  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.702   3.476   3.153  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.840   2.848   4.379  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.353   1.588   4.422  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.728   0.954   3.254  1.00  0.00           C  
HETATM   19  N3  UNL     1      -1.743   0.952  -0.142  1.00  0.00           N  
HETATM   20  C15 UNL     1      -0.422   0.726   0.342  1.00  0.00           C  
HETATM   21  O3  UNL     1      -0.281  -0.287   1.061  1.00  0.00           O  
HETATM   22  C16 UNL     1       0.613   1.627  -0.005  1.00  0.00           C  
HETATM   23  C17 UNL     1       0.578   2.242  -1.405  1.00  0.00           C  
HETATM   24  C18 UNL     1       1.868   3.080  -1.346  1.00  0.00           C  
HETATM   25  C19 UNL     1       2.641   2.549  -0.117  1.00  0.00           C  
HETATM   26  N4  UNL     1       2.008   1.216   0.002  1.00  0.00           N  
HETATM   27  C20 UNL     1       2.645  -0.008   0.094  1.00  0.00           C  
HETATM   28  O4  UNL     1       1.788  -1.018   0.074  1.00  0.00           O  
HETATM   29  C21 UNL     1       4.025  -0.424   0.208  1.00  0.00           C  
HETATM   30  N5  UNL     1       4.209  -1.847  -0.132  1.00  0.00           N  
HETATM   31  C22 UNL     1       5.138   0.358  -0.334  1.00  0.00           C  
HETATM   32  C23 UNL     1       6.399  -0.449  -0.065  1.00  0.00           C  
HETATM   33  C24 UNL     1       6.949  -1.298  -0.973  1.00  0.00           C  
HETATM   34  C25 UNL     1       8.090  -2.043  -0.695  1.00  0.00           C  
HETATM   35  C26 UNL     1       8.690  -1.928   0.532  1.00  0.00           C  
HETATM   36  O5  UNL     1       9.837  -2.657   0.860  1.00  0.00           O  
HETATM   37  C27 UNL     1       8.136  -1.063   1.467  1.00  0.00           C  
HETATM   38  C28 UNL     1       6.987  -0.321   1.169  1.00  0.00           C  
HETATM   39  H1  UNL     1      -5.219   0.773  -3.061  1.00  0.00           H  
HETATM   40  H2  UNL     1      -6.654   0.219  -2.108  1.00  0.00           H  
HETATM   41  H3  UNL     1      -3.928  -2.580  -2.920  1.00  0.00           H  
HETATM   42  H4  UNL     1      -5.296  -4.311  -2.443  1.00  0.00           H  
HETATM   43  H5  UNL     1      -6.746  -3.231  -2.113  1.00  0.00           H  
HETATM   44  H6  UNL     1      -4.570  -4.166  -0.229  1.00  0.00           H  
HETATM   45  H7  UNL     1      -6.372  -3.834   0.026  1.00  0.00           H  
HETATM   46  H8  UNL     1      -6.092  -1.554   0.069  1.00  0.00           H  
HETATM   47  H9  UNL     1      -4.553  -2.157   0.910  1.00  0.00           H  
HETATM   48  H10 UNL     1      -2.524  -0.706   0.897  1.00  0.00           H  
HETATM   49  H11 UNL     1      -4.426   1.583   0.036  1.00  0.00           H  
HETATM   50  H12 UNL     1      -4.843   0.188   1.039  1.00  0.00           H  
HETATM   51  H13 UNL     1      -2.972   3.326   1.049  1.00  0.00           H  
HETATM   52  H14 UNL     1      -2.289   4.473   3.157  1.00  0.00           H  
HETATM   53  H15 UNL     1      -2.531   3.388   5.287  1.00  0.00           H  
HETATM   54  H16 UNL     1      -3.447   1.124   5.404  1.00  0.00           H  
HETATM   55  H17 UNL     1      -4.126  -0.037   3.321  1.00  0.00           H  
HETATM   56  H18 UNL     1      -1.921   1.769  -0.743  1.00  0.00           H  
HETATM   57  H19 UNL     1       0.608   2.555   0.672  1.00  0.00           H  
HETATM   58  H20 UNL     1      -0.303   2.867  -1.558  1.00  0.00           H  
HETATM   59  H21 UNL     1       0.681   1.464  -2.176  1.00  0.00           H  
HETATM   60  H22 UNL     1       1.661   4.144  -1.195  1.00  0.00           H  
HETATM   61  H23 UNL     1       2.489   2.831  -2.221  1.00  0.00           H  
HETATM   62  H24 UNL     1       2.294   3.096   0.786  1.00  0.00           H  
HETATM   63  H25 UNL     1       3.691   2.548  -0.294  1.00  0.00           H  
HETATM   64  H26 UNL     1       4.236  -0.459   1.354  1.00  0.00           H  
HETATM   65  H27 UNL     1       5.080  -2.149   0.338  1.00  0.00           H  
HETATM   66  H28 UNL     1       4.334  -1.903  -1.155  1.00  0.00           H  
HETATM   67  H29 UNL     1       5.364   1.302   0.233  1.00  0.00           H  
HETATM   68  H30 UNL     1       5.085   0.477  -1.413  1.00  0.00           H  
HETATM   69  H31 UNL     1       6.514  -1.416  -1.946  1.00  0.00           H  
HETATM   70  H32 UNL     1       8.492  -2.703  -1.446  1.00  0.00           H  
HETATM   71  H33 UNL     1      10.219  -3.275   0.161  1.00  0.00           H  
HETATM   72  H34 UNL     1       8.638  -1.003   2.422  1.00  0.00           H  
HETATM   73  H35 UNL     1       6.604   0.336   1.936  1.00  0.00           H  
CONECT    1    2   39   40
CONECT    2    3    3    4
CONECT    4    5    8   41
CONECT    5    6   42   43
CONECT    6    7   44   45
CONECT    7    8   46   47
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   19   48
CONECT   12   13   49   50
CONECT   13   14   14   18
CONECT   14   15   51
CONECT   15   16   16   52
CONECT   16   17   53
CONECT   17   18   18   54
CONECT   18   55
CONECT   19   20   56
CONECT   20   21   21   22
CONECT   22   23   26   57
CONECT   23   24   58   59
CONECT   24   25   60   61
CONECT   25   26   62   63
CONECT   26   27
CONECT   27   28   28   29
CONECT   29   30   31   64
CONECT   30   65   66
CONECT   31   32   67   68
CONECT   32   33   33   38
CONECT   33   34   69
CONECT   34   35   35   70
CONECT   35   36   37
CONECT   36   71
CONECT   37   38   38   72
CONECT   38   73
END

HMDB0005777
     RDKit          3D
Morphiceptin
 73 76  0  0  0  0  0  0  0  0999 V2000
   -5.8613    0.0226   -2.7418 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6467   -1.3061   -3.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1731   -1.6639   -4.2600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8179   -2.2163   -2.3598 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6479   -3.3860   -1.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4191   -3.5078   -0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1089   -2.0812   -0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3546   -1.5569   -1.1443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3326   -0.5829   -1.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7888   -0.2558   -2.1753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8620    0.0666    0.1782 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0069    0.8531    0.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6052    1.5441    2.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0850    2.8202    1.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7016    3.4762    3.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8398    2.8481    4.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3527    1.5882    4.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7278    0.9537    3.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7427    0.9520   -0.1420 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4219    0.7265    0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2808   -0.2872    1.0607 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6132    1.6267   -0.0054 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5777    2.2416   -1.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8681    3.0802   -1.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6406    2.5489   -0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0078    1.2159    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6449   -0.0077    0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7879   -1.0181    0.0735 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0253   -0.4242    0.2083 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2088   -1.8466   -0.1319 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1383    0.3583   -0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3990   -0.4491   -0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9488   -1.2977   -0.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0898   -2.0435   -0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6901   -1.9283    0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8373   -2.6573    0.8599 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1355   -1.0632    1.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9872   -0.3210    1.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2194    0.7725   -3.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6544    0.2186   -2.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9280   -2.5802   -2.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2963   -4.3106   -2.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7462   -3.2313   -2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5700   -4.1659   -0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3724   -3.8341    0.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0916   -1.5541    0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5532   -2.1566    0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5243   -0.7063    0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4261    1.5828    0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8432    0.1877    1.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9722    3.3265    1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2894    4.4727    3.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5306    3.3875    5.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4468    1.1240    5.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1261   -0.0369    3.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9209    1.7690   -0.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6077    2.5555    0.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3028    2.8674   -1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6811    1.4638   -2.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6614    4.1435   -1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4895    2.8314   -2.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2937    3.0962    0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6908    2.5484   -0.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363   -0.4590    1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0803   -2.1489    0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3337   -1.9028   -1.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3640    1.3019    0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0846    0.4767   -1.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5139   -1.4157   -1.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4924   -2.7035   -1.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2189   -3.2753    0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6383   -1.0034    2.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6039    0.3364    1.9356 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
  8  4  1  0
 18 13  1  0
 26 22  1  0
 38 32  1  0
  1 39  1  0
  1 40  1  0
  4 41  1  6
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
 11 48  1  1
 12 49  1  0
 12 50  1  0
 14 51  1  0
 15 52  1  0
 16 53  1  0
 17 54  1  0
 18 55  1  0
 19 56  1  0
 22 57  1  1
 23 58  1  0
 23 59  1  0
 24 60  1  0
 24 61  1  0
 25 62  1  0
 25 63  1  0
 29 64  1  1
 30 65  1  0
 30 66  1  0
 31 67  1  0
 31 68  1  0
 33 69  1  0
 34 70  1  0
 36 71  1  0
 37 72  1  0
 38 73  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
b-Casomorphin-4-amide	HMDB
beta-Casomorphin-4-amide	HMDB
beta-Casomorphin-4-NH2	HMDB
beta-Casomorphine(1-4) amide	HMDB
Deproceptin	HMDB
H-Tyr-pro-phe-pro-NH2	HMDB
L-Tyrosyl-L-prolyl-L-phenylalanyl-L-prolinamide	HMDB
NH(4)-Tyr-pro-phe-pro-CONH(2)	HMDB
Tyr-pro-phe-D-pro-NH2	HMDB
Tyr-pro-phe-delta-pro-NH2	HMDB
TYR-pro-phe-pro amide	HMDB
Tyr-pro-phe-pro-NH2	HMDB
Tyrosyl-prolyl-phenylalanyl-D-prolinamide	HMDB
Tyrosyl-prolyl-phenylalanyl-delta-prolinamide	HMDB
Morphiceptin monohydrochloride, (L-tyr-L-pro-L-phe-L-pro)-isomer	MeSH, HMDB
Morphiceptin, (L-tyr-L-pro-L-phe-D-pro)-isomer	MeSH, HMDB
Morphiceptin, (L-tyr-D-pro-L-phe-L-pro)-isomer	MeSH, HMDB
(2S)-1-[(2S)-2-({[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-phenylpropanoyl]pyrrolidine-2-carboximidate	Generator, HMDB
Morphiceptin	MeSH

Chemical Formula

C₂₈H₃₅N₅O₅

Average Molecular Weight

521.608

Monoisotopic Molecular Weight

521.263819255

IUPAC Name

(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide

Traditional Name

(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide

CAS Registry Number

74135-04-9

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

InChI Identifier

InChI=1S/C28H35N5O5/c29-21(16-19-10-12-20(34)13-11-19)27(37)33-15-5-9-24(33)26(36)31-22(17-18-6-2-1-3-7-18)28(38)32-14-4-8-23(32)25(30)35/h1-3,6-7,10-13,21-24,34H,4-5,8-9,14-17,29H2,(H2,30,35)(H,31,36)/t21-,22-,23-,24-/m0/s1

InChI Key

LSQXZIUREIDSHZ-ZJZGAYNASA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Proline or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Amphetamine or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Phenol
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Pyrrolidine
Amino acid or derivatives
Carboxamide group
Primary carboxylic acid amide
Secondary carboxylic acid amide
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Primary aliphatic amine
Organic oxygen compound
Carbonyl group
Organic oxide
Organopnictogen compound
Primary amine
Amine
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0005777)

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)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

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)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.071 g/L	ALOGPS
logP	0.94	ALOGPS
logP	0.42	ChemAxon
logS	-3.9	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	4	ChemAxon
Polar Surface Area	159.06 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	140.81 m³·mol⁻¹	ChemAxon
Polarizability	54.86 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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]+	217.262	31661259
DarkChem	[M-H]-	209.801	31661259
DeepCCS	[M+H]+	216.591	30932474
DeepCCS	[M-H]-	214.586	30932474
DeepCCS	[M-2H]-	247.826	30932474
DeepCCS	[M+Na]+	222.412	30932474
AllCCS	[M+H]+	220.5	32859911
AllCCS	[M+H-H2O]+	219.1	32859911
AllCCS	[M+NH4]+	221.8	32859911
AllCCS	[M+Na]+	222.1	32859911
AllCCS	[M-H]-	209.8	32859911
AllCCS	[M+Na-2H]-	211.4	32859911
AllCCS	[M+HCOO]-	213.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Morphiceptin	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)N1CCC[C@H]1C(N)=O	4358.9	Standard polar	33892256
Morphiceptin	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)N1CCC[C@H]1C(N)=O	4162.3	Standard non polar	33892256
Morphiceptin	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)N1CCC[C@H]1C(N)=O	4933.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Morphiceptin,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)N2CCC[C@H]2C(N)=O)C=C1	4494.0	Semi standard non polar	33892256
Morphiceptin,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)N1CCC[C@H]1C(N)=O	4561.3	Semi standard non polar	33892256
Morphiceptin,1TMS,isomer #3	C[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC1=CC=C(O)C=C1	4513.8	Semi standard non polar	33892256
Morphiceptin,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)N1CCC[C@H]1C(N)=O	4487.3	Semi standard non polar	33892256
Morphiceptin,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)N1CCC[C@H]1C(N)=O	4459.2	Semi standard non polar	33892256
Morphiceptin,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)N1CCC[C@H]1C(N)=O	3983.1	Standard non polar	33892256
Morphiceptin,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)N1CCC[C@H]1C(N)=O	6562.6	Standard polar	33892256
Morphiceptin,2TMS,isomer #2	C[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=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	4425.2	Semi standard non polar	33892256
Morphiceptin,2TMS,isomer #2	C[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=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	4004.2	Standard non polar	33892256
Morphiceptin,2TMS,isomer #2	C[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=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	6380.1	Standard polar	33892256
Morphiceptin,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)N2CCC[C@H]2C(N)=O)[Si](C)(C)C)C=C1	4375.1	Semi standard non polar	33892256
Morphiceptin,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)N2CCC[C@H]2C(N)=O)[Si](C)(C)C)C=C1	3914.9	Standard non polar	33892256
Morphiceptin,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)N2CCC[C@H]2C(N)=O)[Si](C)(C)C)C=C1	6902.4	Standard polar	33892256
Morphiceptin,2TMS,isomer #4	C[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=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	4462.9	Semi standard non polar	33892256
Morphiceptin,2TMS,isomer #4	C[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=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	4103.1	Standard non polar	33892256
Morphiceptin,2TMS,isomer #4	C[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=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	6309.3	Standard polar	33892256
Morphiceptin,2TMS,isomer #5	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)N1CCC[C@H]1C(N)=O)[Si](C)(C)C	4591.7	Semi standard non polar	33892256
Morphiceptin,2TMS,isomer #5	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)N1CCC[C@H]1C(N)=O)[Si](C)(C)C	4114.3	Standard non polar	33892256
Morphiceptin,2TMS,isomer #5	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)N1CCC[C@H]1C(N)=O)[Si](C)(C)C	6857.6	Standard polar	33892256
Morphiceptin,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)N1CCC[C@H]1C(N)=O)[Si](C)(C)C	4411.6	Semi standard non polar	33892256
Morphiceptin,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)N1CCC[C@H]1C(N)=O)[Si](C)(C)C	3993.1	Standard non polar	33892256
Morphiceptin,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)N1CCC[C@H]1C(N)=O)[Si](C)(C)C	6733.4	Standard polar	33892256
Morphiceptin,2TMS,isomer #7	C[Si](C)(C)N(C(=O)[C@@H]1CCCN1C(=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	4488.7	Semi standard non polar	33892256
Morphiceptin,2TMS,isomer #7	C[Si](C)(C)N(C(=O)[C@@H]1CCCN1C(=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	4148.3	Standard non polar	33892256
Morphiceptin,2TMS,isomer #7	C[Si](C)(C)N(C(=O)[C@@H]1CCCN1C(=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	6573.4	Standard polar	33892256
Morphiceptin,2TMS,isomer #8	C[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=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	4371.2	Semi standard non polar	33892256
Morphiceptin,2TMS,isomer #8	C[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=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	4009.1	Standard non polar	33892256
Morphiceptin,2TMS,isomer #8	C[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=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	6568.1	Standard polar	33892256
Morphiceptin,3TMS,isomer #1	C[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=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	4423.6	Semi standard non polar	33892256
Morphiceptin,3TMS,isomer #1	C[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=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	4056.9	Standard non polar	33892256
Morphiceptin,3TMS,isomer #1	C[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=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	5849.4	Standard polar	33892256
Morphiceptin,3TMS,isomer #10	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)N1CCC[C@H]1C(=O)N([Si](C)(C)C)[Si](C)(C)C	4393.8	Semi standard non polar	33892256
Morphiceptin,3TMS,isomer #10	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)N1CCC[C@H]1C(=O)N([Si](C)(C)C)[Si](C)(C)C	4105.0	Standard non polar	33892256
Morphiceptin,3TMS,isomer #10	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)N1CCC[C@H]1C(=O)N([Si](C)(C)C)[Si](C)(C)C	6215.8	Standard polar	33892256
Morphiceptin,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)N2CCC[C@H]2C(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	4505.6	Semi standard non polar	33892256
Morphiceptin,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)N2CCC[C@H]2C(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	4064.6	Standard non polar	33892256
Morphiceptin,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)N2CCC[C@H]2C(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	6329.9	Standard polar	33892256
Morphiceptin,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)N1CCC[C@H]1C(N)=O)[Si](C)(C)C	4371.5	Semi standard non polar	33892256
Morphiceptin,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)N1CCC[C@H]1C(N)=O)[Si](C)(C)C	3958.7	Standard non polar	33892256
Morphiceptin,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)N1CCC[C@H]1C(N)=O)[Si](C)(C)C	6226.5	Standard polar	33892256
Morphiceptin,3TMS,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)N2CCC[C@H]2C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	4414.0	Semi standard non polar	33892256
Morphiceptin,3TMS,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)N2CCC[C@H]2C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	4095.6	Standard non polar	33892256
Morphiceptin,3TMS,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)N2CCC[C@H]2C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	6060.4	Standard polar	33892256
Morphiceptin,3TMS,isomer #5	C[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=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	4337.4	Semi standard non polar	33892256
Morphiceptin,3TMS,isomer #5	C[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=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	3968.0	Standard non polar	33892256
Morphiceptin,3TMS,isomer #5	C[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=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	6067.1	Standard polar	33892256
Morphiceptin,3TMS,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)N1CCC[C@H]1C(=O)N([Si](C)(C)C)[Si](C)(C)C	4439.3	Semi standard non polar	33892256
Morphiceptin,3TMS,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)N1CCC[C@H]1C(=O)N([Si](C)(C)C)[Si](C)(C)C	4189.3	Standard non polar	33892256
Morphiceptin,3TMS,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)N1CCC[C@H]1C(=O)N([Si](C)(C)C)[Si](C)(C)C	5925.2	Standard polar	33892256
Morphiceptin,3TMS,isomer #7	C[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=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	4360.3	Semi standard non polar	33892256
Morphiceptin,3TMS,isomer #7	C[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=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	4076.9	Standard non polar	33892256
Morphiceptin,3TMS,isomer #7	C[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=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	5888.7	Standard polar	33892256
Morphiceptin,3TMS,isomer #8	C[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=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	4503.4	Semi standard non polar	33892256
Morphiceptin,3TMS,isomer #8	C[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=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	4164.7	Standard non polar	33892256
Morphiceptin,3TMS,isomer #8	C[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=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	6025.7	Standard polar	33892256
Morphiceptin,3TMS,isomer #9	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)N1CCC[C@H]1C(N)=O	4518.3	Semi standard non polar	33892256
Morphiceptin,3TMS,isomer #9	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)N1CCC[C@H]1C(N)=O	4090.9	Standard non polar	33892256
Morphiceptin,3TMS,isomer #9	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)N1CCC[C@H]1C(N)=O	6469.6	Standard polar	33892256
Morphiceptin,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)N1CCC[C@H]1C(=O)N([Si](C)(C)C)[Si](C)(C)C	4420.4	Semi standard non polar	33892256
Morphiceptin,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)N1CCC[C@H]1C(=O)N([Si](C)(C)C)[Si](C)(C)C	4138.3	Standard non polar	33892256
Morphiceptin,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)N1CCC[C@H]1C(=O)N([Si](C)(C)C)[Si](C)(C)C	5500.6	Standard polar	33892256
Morphiceptin,4TMS,isomer #2	C[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=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	4339.2	Semi standard non polar	33892256
Morphiceptin,4TMS,isomer #2	C[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=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	4034.7	Standard non polar	33892256
Morphiceptin,4TMS,isomer #2	C[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=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	5471.0	Standard polar	33892256
Morphiceptin,4TMS,isomer #3	C[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=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	4483.5	Semi standard non polar	33892256
Morphiceptin,4TMS,isomer #3	C[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=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	4125.8	Standard non polar	33892256
Morphiceptin,4TMS,isomer #3	C[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=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	5590.4	Standard polar	33892256
Morphiceptin,4TMS,isomer #4	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)N2CCC[C@H]2C(N)=O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	4514.4	Semi standard non polar	33892256
Morphiceptin,4TMS,isomer #4	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)N2CCC[C@H]2C(N)=O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	4043.9	Standard non polar	33892256
Morphiceptin,4TMS,isomer #4	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)N2CCC[C@H]2C(N)=O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	6009.5	Standard polar	33892256
Morphiceptin,4TMS,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)N2CCC[C@H]2C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	4403.4	Semi standard non polar	33892256
Morphiceptin,4TMS,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)N2CCC[C@H]2C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	4056.0	Standard non polar	33892256
Morphiceptin,4TMS,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)N2CCC[C@H]2C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	5772.6	Standard polar	33892256
Morphiceptin,4TMS,isomer #6	C[Si](C)(C)N(C(=O)[C@@H]1CCCN1C(=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	4531.5	Semi standard non polar	33892256
Morphiceptin,4TMS,isomer #6	C[Si](C)(C)N(C(=O)[C@@H]1CCCN1C(=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	4266.5	Standard non polar	33892256
Morphiceptin,4TMS,isomer #6	C[Si](C)(C)N(C(=O)[C@@H]1CCCN1C(=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	5650.8	Standard polar	33892256
Morphiceptin,4TMS,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)N1CCC[C@H]1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4382.1	Semi standard non polar	33892256
Morphiceptin,4TMS,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)N1CCC[C@H]1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4160.8	Standard non polar	33892256
Morphiceptin,4TMS,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)N1CCC[C@H]1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5520.6	Standard polar	33892256
Morphiceptin,4TMS,isomer #8	C[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=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	4474.2	Semi standard non polar	33892256
Morphiceptin,4TMS,isomer #8	C[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=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	4160.0	Standard non polar	33892256
Morphiceptin,4TMS,isomer #8	C[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=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	5612.2	Standard polar	33892256
Morphiceptin,5TMS,isomer #1	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)N2CCC[C@H]2C(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	4571.1	Semi standard non polar	33892256
Morphiceptin,5TMS,isomer #1	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)N2CCC[C@H]2C(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	4216.7	Standard non polar	33892256
Morphiceptin,5TMS,isomer #1	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)N2CCC[C@H]2C(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	5271.0	Standard polar	33892256
Morphiceptin,5TMS,isomer #2	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)N1CCC[C@H]1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4402.9	Semi standard non polar	33892256
Morphiceptin,5TMS,isomer #2	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)N1CCC[C@H]1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4113.7	Standard non polar	33892256
Morphiceptin,5TMS,isomer #2	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)N1CCC[C@H]1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5148.6	Standard polar	33892256
Morphiceptin,5TMS,isomer #3	C[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=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)[Si](C)(C)C	4493.6	Semi standard non polar	33892256
Morphiceptin,5TMS,isomer #3	C[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=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)[Si](C)(C)C	4101.7	Standard non polar	33892256
Morphiceptin,5TMS,isomer #3	C[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=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)[Si](C)(C)C	5231.1	Standard polar	33892256
Morphiceptin,5TMS,isomer #4	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)N1CCC[C@H]1C(=O)N([Si](C)(C)C)[Si](C)(C)C	4561.7	Semi standard non polar	33892256
Morphiceptin,5TMS,isomer #4	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)N1CCC[C@H]1C(=O)N([Si](C)(C)C)[Si](C)(C)C	4247.0	Standard non polar	33892256
Morphiceptin,5TMS,isomer #4	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)N1CCC[C@H]1C(=O)N([Si](C)(C)C)[Si](C)(C)C	5268.7	Standard polar	33892256
Morphiceptin,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)N2CCC[C@H]2C(N)=O)C=C1	4766.3	Semi standard non polar	33892256
Morphiceptin,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)N1CCC[C@H]1C(N)=O	4775.6	Semi standard non polar	33892256
Morphiceptin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC1=CC=C(O)C=C1	4746.6	Semi standard non polar	33892256
Morphiceptin,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)N1CCC[C@H]1C(N)=O	4710.2	Semi standard non polar	33892256
Morphiceptin,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)N1CCC[C@H]1C(N)=O	4921.5	Semi standard non polar	33892256
Morphiceptin,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)N1CCC[C@H]1C(N)=O	4352.6	Standard non polar	33892256
Morphiceptin,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)N1CCC[C@H]1C(N)=O	6494.5	Standard polar	33892256
Morphiceptin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=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	4886.0	Semi standard non polar	33892256
Morphiceptin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=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	4347.1	Standard non polar	33892256
Morphiceptin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=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	6318.3	Standard polar	33892256
Morphiceptin,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)N2CCC[C@H]2C(N)=O)[Si](C)(C)C(C)(C)C)C=C1	4867.2	Semi standard non polar	33892256
Morphiceptin,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)N2CCC[C@H]2C(N)=O)[Si](C)(C)C(C)(C)C)C=C1	4285.8	Standard non polar	33892256
Morphiceptin,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)N2CCC[C@H]2C(N)=O)[Si](C)(C)C(C)(C)C)C=C1	6793.1	Standard polar	33892256
Morphiceptin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=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	4877.7	Semi standard non polar	33892256
Morphiceptin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=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	4430.9	Standard non polar	33892256
Morphiceptin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=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	6221.5	Standard polar	33892256
Morphiceptin,2TBDMS,isomer #5	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)N1CCC[C@H]1C(N)=O)[Si](C)(C)C(C)(C)C	5009.7	Semi standard non polar	33892256
Morphiceptin,2TBDMS,isomer #5	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)N1CCC[C@H]1C(N)=O)[Si](C)(C)C(C)(C)C	4438.7	Standard non polar	33892256
Morphiceptin,2TBDMS,isomer #5	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)N1CCC[C@H]1C(N)=O)[Si](C)(C)C(C)(C)C	6685.4	Standard polar	33892256
Morphiceptin,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)N1CCC[C@H]1C(N)=O)[Si](C)(C)C(C)(C)C	4825.4	Semi standard non polar	33892256
Morphiceptin,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)N1CCC[C@H]1C(N)=O)[Si](C)(C)C(C)(C)C	4362.4	Standard non polar	33892256
Morphiceptin,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)N1CCC[C@H]1C(N)=O)[Si](C)(C)C(C)(C)C	6592.0	Standard polar	33892256
Morphiceptin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H]1CCCN1C(=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	4927.4	Semi standard non polar	33892256
Morphiceptin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H]1CCCN1C(=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	4456.6	Standard non polar	33892256
Morphiceptin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H]1CCCN1C(=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	6414.3	Standard polar	33892256
Morphiceptin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=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	4793.6	Semi standard non polar	33892256
Morphiceptin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=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	4353.6	Standard non polar	33892256
Morphiceptin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=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	6436.9	Standard polar	33892256
Morphiceptin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C	5022.2	Semi standard non polar	33892256
Morphiceptin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C	4541.3	Standard non polar	33892256
Morphiceptin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C	5856.2	Standard polar	33892256
Morphiceptin,3TBDMS,isomer #10	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)N1CCC[C@H]1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5013.5	Semi standard non polar	33892256
Morphiceptin,3TBDMS,isomer #10	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)N1CCC[C@H]1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4569.3	Standard non polar	33892256
Morphiceptin,3TBDMS,isomer #10	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)N1CCC[C@H]1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	6095.0	Standard polar	33892256
Morphiceptin,3TBDMS,isomer #2	CC(C)(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)N2CCC[C@H]2C(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	5198.4	Semi standard non polar	33892256
Morphiceptin,3TBDMS,isomer #2	CC(C)(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)N2CCC[C@H]2C(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4540.6	Standard non polar	33892256
Morphiceptin,3TBDMS,isomer #2	CC(C)(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)N2CCC[C@H]2C(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	6236.1	Standard polar	33892256
Morphiceptin,3TBDMS,isomer #3	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)N1CCC[C@H]1C(N)=O)[Si](C)(C)C(C)(C)C	5009.8	Semi standard non polar	33892256
Morphiceptin,3TBDMS,isomer #3	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)N1CCC[C@H]1C(N)=O)[Si](C)(C)C(C)(C)C	4469.2	Standard non polar	33892256
Morphiceptin,3TBDMS,isomer #3	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)N1CCC[C@H]1C(N)=O)[Si](C)(C)C(C)(C)C	6179.4	Standard polar	33892256
Morphiceptin,3TBDMS,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)N2CCC[C@H]2C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	5093.9	Semi standard non polar	33892256
Morphiceptin,3TBDMS,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)N2CCC[C@H]2C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4547.6	Standard non polar	33892256
Morphiceptin,3TBDMS,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)N2CCC[C@H]2C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	5995.7	Standard polar	33892256
Morphiceptin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=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)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4973.8	Semi standard non polar	33892256
Morphiceptin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=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)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4449.8	Standard non polar	33892256
Morphiceptin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=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)(C)C)C=C1)[Si](C)(C)C(C)(C)C	6034.0	Standard polar	33892256
Morphiceptin,3TBDMS,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)N1CCC[C@H]1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5037.1	Semi standard non polar	33892256
Morphiceptin,3TBDMS,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)N1CCC[C@H]1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4651.3	Standard non polar	33892256
Morphiceptin,3TBDMS,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)N1CCC[C@H]1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5861.2	Standard polar	33892256
Morphiceptin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=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(C)(C)C)[Si](C)(C)C(C)(C)C	4912.0	Semi standard non polar	33892256
Morphiceptin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=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(C)(C)C)[Si](C)(C)C(C)(C)C	4561.6	Standard non polar	33892256
Morphiceptin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=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(C)(C)C)[Si](C)(C)C(C)(C)C	5858.8	Standard polar	33892256
Morphiceptin,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=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)[Si](C)(C)C(C)(C)C	5102.8	Semi standard non polar	33892256
Morphiceptin,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=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)[Si](C)(C)C(C)(C)C	4625.7	Standard non polar	33892256
Morphiceptin,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=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)[Si](C)(C)C(C)(C)C	5940.3	Standard polar	33892256
Morphiceptin,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(N)=O	5121.1	Semi standard non polar	33892256
Morphiceptin,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(N)=O	4568.8	Standard non polar	33892256
Morphiceptin,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(N)=O	6312.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Morphiceptin GC-MS (Non-derivatized) - 70eV, Positive	splash10-01s6-9753600000-ab9b4156f82cf11db2dd	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Morphiceptin GC-MS (1 TMS) - 70eV, Positive	splash10-000i-3900100000-0d5e37df3d97c6f3acb8	2017-10-06	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 - Morphiceptin 10V, Positive-QTOF	splash10-074i-0542190000-8e827c92801129311907	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morphiceptin 20V, Positive-QTOF	splash10-00ys-4963010000-52018b30ff885e99fb6c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morphiceptin 40V, Positive-QTOF	splash10-00xr-8920000000-0b73fbb79f593bffe885	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morphiceptin 10V, Negative-QTOF	splash10-00di-0010290000-4ddbdfd9117cebc850a2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morphiceptin 20V, Negative-QTOF	splash10-03di-3694440000-48287336031c42fb93e3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morphiceptin 40V, Negative-QTOF	splash10-03dl-7971010000-f46ffb60979f07ab72db	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morphiceptin 10V, Negative-QTOF	splash10-00di-0101090000-8f7f16c26f65894d4dc8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morphiceptin 20V, Negative-QTOF	splash10-022c-6455290000-f19ff897b966bf1633c7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morphiceptin 40V, Negative-QTOF	splash10-0006-9311000000-e9517c0cf22b4b3feccb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morphiceptin 10V, Positive-QTOF	splash10-00di-0100090000-1763c7db2e4921a26923	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morphiceptin 20V, Positive-QTOF	splash10-060a-3901120000-d82a438c5589dd9e1e5c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morphiceptin 40V, Positive-QTOF	splash10-00di-9800100000-a1992172d6fb894e9373	2021-09-24	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

FDB023767

KNApSAcK ID

Not Available

Chemspider ID

106565

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Morphiceptin

METLIN ID

Not Available

PubChem Compound

119303

PDB ID

Not Available

ChEBI ID

422134

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Ota, Toru; Itoh, Aki; Tachi, Hiroshi; Kudoh, Keita; Watanabe, Tatsuo; Yamamoto, Yuji; Tadokoro, Tadahiro; Maekawa, Akio. Synthesis of Morphiceptin (Tyr-Pro-Phe-Pro-NH2) by Dipeptidyl Aminopeptidase IV Derived from Aspergillus oryzae. Journal of Agricultur

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Morphiceptin (HMDB0005777)

MOL for HMDB0005777 (Morphiceptin)

3D MOL for HMDB0005777 (Morphiceptin)

3D SDF for HMDB0005777 (Morphiceptin)

3D-SDF for HMDB0005777 (Morphiceptin)

PDB for HMDB0005777 (Morphiceptin)

3D PDB for HMDB0005777 (Morphiceptin)

SMILES for HMDB0005777 (Morphiceptin)

INCHI for HMDB0005777 (Morphiceptin)

Structure for HMDB0005777 (Morphiceptin)

3D Structure for HMDB0005777 (Morphiceptin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra