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Showing metabocard for (Phe2,Orn8)-oxytocin (HMDB0243656)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 20:54:09 UTC
Update Date2021-09-26 22:50:49 UTC
HMDB IDHMDB0243656
Secondary Accession NumbersNone
Metabolite Identification
Common Name(Phe2,Orn8)-oxytocin
Description(Phe2,Orn8)-oxytocin belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Based on a literature review a significant number of articles have been published on (Phe2,Orn8)-oxytocin. This compound has been identified in human blood as reported by (PMID: 31557052 ). (phe2,orn8)-oxytocin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (Phe2,Orn8)-oxytocin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0243656 ((Phe2,Orn8)-oxytocin)

  Mrv1652309102122542D          

 68 70  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0243656 ((Phe2,Orn8)-oxytocin)

HMDB0243656
     RDKit          3D
(Phe2,Orn8)-oxytocin
133135  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for HMDB0243656 ((Phe2,Orn8)-oxytocin)

  Mrv1652309102122542D          

 68 70  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0243656

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C1NC(=O)C(CC2=CC=CC=C2)NC(=O)C(N)CSSCC(NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC1=O)C(=O)N1CCCC1C(=O)NC(CCCN)C(=O)NCC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C42H65N13O11S2/c1-3-22(2)34-41(65)50-26(13-14-31(45)56)37(61)52-28(18-32(46)57)38(62)53-29(21-68-67-20-24(44)35(59)51-27(39(63)54-34)17-23-9-5-4-6-10-23)42(66)55-16-8-12-30(55)40(64)49-25(11-7-15-43)36(60)48-19-33(47)58/h4-6,9-10,22,24-30,34H,3,7-8,11-21,43-44H2,1-2H3,(H2,45,56)(H2,46,57)(H2,47,58)(H,48,60)(H,49,64)(H,50,65)(H,51,59)(H,52,61)(H,53,62)(H,54,63)

> <INCHI_KEY>
DHMCDFJJCGVQSC-UHFFFAOYSA-N

> <FORMULA>
C42H65N13O11S2

> <MOLECULAR_WEIGHT>
992.18

> <EXACT_MASS>
991.436792313

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
100.88778742626478

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-amino-2-({1-[19-amino-16-benzyl-13-(butan-2-yl)-10-(2-carbamoylethyl)-7-(carbamoylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl]pyrrolidin-2-yl}formamido)-N-(carbamoylmethyl)pentanamide

> <ALOGPS_LOGP>
-1.43

> <JCHEM_LOGP>
-6.386293044666667

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
11.798195625125675

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.377786349832604

> <JCHEM_PKA_STRONGEST_BASIC>
9.600555652784545

> <JCHEM_POLAR_SURFACE_AREA>
405.31999999999994

> <JCHEM_REFRACTIVITY>
249.16810000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-amino-2-({1-[19-amino-16-benzyl-10-(2-carbamoylethyl)-7-(carbamoylmethyl)-6,9,12,15,18-pentaoxo-13-(sec-butyl)-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl]pyrrolidin-2-yl}formamido)-N-(carbamoylmethyl)pentanamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0243656 ((Phe2,Orn8)-oxytocin)

HMDB0243656
     RDKit          3D
(Phe2,Orn8)-oxytocin
133135  0  0  0  0  0  0  0  0999 V2000
   -8.4837   -1.9436    0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2295   -2.4593    0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3794   -1.4977    1.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2449   -0.9215    2.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6571   -0.4334    0.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4674    0.4850   -0.0682 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5259    1.8709   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6937    2.3545    0.2429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5001    2.8803   -0.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1005    3.9545   -1.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2515    4.6692   -0.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1307    6.4266    0.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2151    2.1121    1.3360 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2116    1.2610    0.0246 S   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8821    0.1039   -2.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7900   -0.3708   -3.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1677    0.1263   -3.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1880   -1.5899   -0.4857 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0103   -0.1871    1.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5943    0.7209   -0.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1026    0.2179   -1.8043 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0243656 ((Phe2,Orn8)-oxytocin)

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0      -4.670  15.922   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.874  14.603   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.335  14.633   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.591  15.981   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.539  13.314   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.795  14.663   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.664  16.197   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       0.745  14.693   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       1.540  13.374   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.796  12.026   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.743  11.996   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       1.592  10.707   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       0.848   9.359   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.643   8.040   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.183   8.070   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0       0.899   6.692   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       1.695   5.373   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.951   4.025   0.000  0.00  0.00           C+0
HETATM   19  S   UNK     0      -0.589   3.995   0.000  0.00  0.00           S+0
HETATM   20  S   UNK     0      -1.384   5.314   0.000  0.00  0.00           S+0
HETATM   21  C   UNK     0      -2.924   5.284   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.720   6.603   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.976   7.951   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.436   7.981   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0      -3.771   9.270   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      -3.027  10.618   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.823  11.936   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -5.363  11.907   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0      -3.079  13.285   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      -4.567  10.588   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.311   9.240   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.515   7.921   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.260   6.573   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.799   6.543   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.595   7.862   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.851   9.210   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      -4.948   5.674   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       3.235   5.403   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.979   6.751   0.000  0.00  0.00           O+0
HETATM   40  N   UNK     0       4.030   4.085   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0       3.431   2.666   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.595   1.658   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.914   2.453   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.565   3.953   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.573   5.117   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       6.069   6.572   0.000  0.00  0.00           O+0
HETATM   47  N   UNK     0       8.085   4.826   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0       9.093   5.990   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.589   7.446   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.077   7.737   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.573   9.192   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0       5.061   9.483   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0      10.605   5.699   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      11.110   4.244   0.000  0.00  0.00           O+0
HETATM   55  N   UNK     0      11.614   6.864   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0      13.126   6.572   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      14.134   7.737   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      15.646   7.446   0.000  0.00  0.00           O+0
HETATM   59  N   UNK     0      13.630   9.192   0.000  0.00  0.00           N+0
HETATM   60  C   UNK     0       2.388   9.389   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       3.132  10.737   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       2.336  12.055   0.000  0.00  0.00           O+0
HETATM   63  N   UNK     0       4.671  10.767   0.000  0.00  0.00           N+0
HETATM   64  C   UNK     0       3.080  13.404   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       3.824  14.752   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       5.364  14.782   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       6.160  13.463   0.000  0.00  0.00           O+0
HETATM   68  N   UNK     0       6.108  16.130   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   29                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   64                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   60                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   38                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   37                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   30                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27    5                                                       
CONECT   30   26   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   31                                                       
CONECT   37   22                                                            
CONECT   38   17   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   44                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   40   45                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49   53                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51                                                            
CONECT   53   48   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60   13   61                                                       
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61                                                            
CONECT   64    9   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  140    0
END
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3D PDB for HMDB0243656 ((Phe2,Orn8)-oxytocin)

COMPND    HMDB0243656
HETATM    1  C1  UNL     1      -8.484  -1.944   0.081  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.229  -2.459   0.701  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.379  -1.498   1.422  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.245  -0.922   2.567  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.657  -0.433   0.687  1.00  0.00           C  
HETATM    6  N1  UNL     1      -6.467   0.485  -0.068  1.00  0.00           N  
HETATM    7  C6  UNL     1      -6.526   1.871  -0.093  1.00  0.00           C  
HETATM    8  O1  UNL     1      -7.694   2.354   0.243  1.00  0.00           O  
HETATM    9  C7  UNL     1      -5.500   2.880  -0.434  1.00  0.00           C  
HETATM   10  C8  UNL     1      -6.101   3.955  -1.371  1.00  0.00           C  
HETATM   11  C9  UNL     1      -7.251   4.669  -0.808  1.00  0.00           C  
HETATM   12  C10 UNL     1      -7.069   5.683   0.089  1.00  0.00           C  
HETATM   13  C11 UNL     1      -8.131   6.427   0.608  1.00  0.00           C  
HETATM   14  C12 UNL     1      -9.428   6.150   0.215  1.00  0.00           C  
HETATM   15  C13 UNL     1      -9.600   5.124  -0.692  1.00  0.00           C  
HETATM   16  C14 UNL     1      -8.549   4.401  -1.192  1.00  0.00           C  
HETATM   17  N2  UNL     1      -4.392   2.336  -1.218  1.00  0.00           N  
HETATM   18  C15 UNL     1      -3.050   2.641  -1.231  1.00  0.00           C  
HETATM   19  O2  UNL     1      -2.313   1.744  -1.855  1.00  0.00           O  
HETATM   20  C16 UNL     1      -2.264   3.739  -0.701  1.00  0.00           C  
HETATM   21  N3  UNL     1      -2.837   5.057  -0.897  1.00  0.00           N  
HETATM   22  C17 UNL     1      -1.941   3.630   0.767  1.00  0.00           C  
HETATM   23  S1  UNL     1      -1.215   2.112   1.336  1.00  0.00           S  
HETATM   24  S2  UNL     1       0.212   1.261   0.025  1.00  0.00           S  
HETATM   25  C18 UNL     1       1.462   0.335   0.916  1.00  0.00           C  
HETATM   26  C19 UNL     1       1.810  -1.012   0.226  1.00  0.00           C  
HETATM   27  C20 UNL     1       3.292  -0.823  -0.078  1.00  0.00           C  
HETATM   28  O3  UNL     1       4.036  -1.249   0.857  1.00  0.00           O  
HETATM   29  N4  UNL     1       3.749  -0.243  -1.265  1.00  0.00           N  
HETATM   30  C21 UNL     1       2.882   0.104  -2.401  1.00  0.00           C  
HETATM   31  C22 UNL     1       3.790  -0.371  -3.539  1.00  0.00           C  
HETATM   32  C23 UNL     1       5.168   0.126  -3.121  1.00  0.00           C  
HETATM   33  C24 UNL     1       5.030   0.223  -1.621  1.00  0.00           C  
HETATM   34  C25 UNL     1       6.194  -0.415  -0.912  1.00  0.00           C  
HETATM   35  O4  UNL     1       6.188  -1.590  -0.486  1.00  0.00           O  
HETATM   36  N5  UNL     1       7.344   0.383  -0.715  1.00  0.00           N  
HETATM   37  C26 UNL     1       8.552  -0.086  -0.014  1.00  0.00           C  
HETATM   38  C27 UNL     1       8.512   0.189   1.436  1.00  0.00           C  
HETATM   39  C28 UNL     1       9.660  -0.493   2.155  1.00  0.00           C  
HETATM   40  C29 UNL     1      11.010  -0.187   1.665  1.00  0.00           C  
HETATM   41  N6  UNL     1      11.932  -0.978   2.522  1.00  0.00           N  
HETATM   42  C30 UNL     1       9.594   0.721  -0.786  1.00  0.00           C  
HETATM   43  O5  UNL     1      10.103   0.218  -1.804  1.00  0.00           O  
HETATM   44  N7  UNL     1       9.928   2.027  -0.372  1.00  0.00           N  
HETATM   45  C31 UNL     1      10.782   3.017  -0.890  1.00  0.00           C  
HETATM   46  C32 UNL     1      12.208   2.947  -0.892  1.00  0.00           C  
HETATM   47  N8  UNL     1      13.045   1.960  -0.341  1.00  0.00           N  
HETATM   48  O6  UNL     1      12.839   3.930  -1.472  1.00  0.00           O  
HETATM   49  N9  UNL     1       1.591  -2.083   1.164  1.00  0.00           N  
HETATM   50  C33 UNL     1       0.742  -3.188   1.101  1.00  0.00           C  
HETATM   51  O7  UNL     1       1.244  -4.362   1.240  1.00  0.00           O  
HETATM   52  C34 UNL     1      -0.746  -3.182   0.886  1.00  0.00           C  
HETATM   53  C35 UNL     1      -1.415  -2.139   1.782  1.00  0.00           C  
HETATM   54  C36 UNL     1      -1.133  -2.424   3.213  1.00  0.00           C  
HETATM   55  N10 UNL     1      -0.361  -3.480   3.704  1.00  0.00           N  
HETATM   56  O8  UNL     1      -1.634  -1.636   4.094  1.00  0.00           O  
HETATM   57  N11 UNL     1      -1.069  -3.049  -0.494  1.00  0.00           N  
HETATM   58  C37 UNL     1      -2.209  -3.244  -1.265  1.00  0.00           C  
HETATM   59  O9  UNL     1      -1.940  -3.581  -2.498  1.00  0.00           O  
HETATM   60  C38 UNL     1      -3.630  -3.125  -0.917  1.00  0.00           C  
HETATM   61  C39 UNL     1      -4.468  -4.043  -1.796  1.00  0.00           C  
HETATM   62  C40 UNL     1      -4.296  -5.491  -1.646  1.00  0.00           C  
HETATM   63  C41 UNL     1      -3.119  -6.260  -1.929  1.00  0.00           C  
HETATM   64  N12 UNL     1      -2.615  -7.190  -0.940  1.00  0.00           N  
HETATM   65  O10 UNL     1      -2.419  -6.250  -2.989  1.00  0.00           O  
HETATM   66  N13 UNL     1      -4.094  -1.763  -0.969  1.00  0.00           N  
HETATM   67  C42 UNL     1      -4.410  -0.809  -0.013  1.00  0.00           C  
HETATM   68  O11 UNL     1      -3.370  -0.079   0.339  1.00  0.00           O  
HETATM   69  H1  UNL     1      -9.321  -2.712   0.163  1.00  0.00           H  
HETATM   70  H2  UNL     1      -8.305  -1.938  -1.039  1.00  0.00           H  
HETATM   71  H3  UNL     1      -8.902  -1.033   0.478  1.00  0.00           H  
HETATM   72  H4  UNL     1      -7.616  -3.171   1.537  1.00  0.00           H  
HETATM   73  H5  UNL     1      -6.681  -3.176   0.063  1.00  0.00           H  
HETATM   74  H6  UNL     1      -5.631  -2.137   2.022  1.00  0.00           H  
HETATM   75  H7  UNL     1      -6.594  -0.382   3.279  1.00  0.00           H  
HETATM   76  H8  UNL     1      -7.641  -1.808   3.143  1.00  0.00           H  
HETATM   77  H9  UNL     1      -8.076  -0.332   2.191  1.00  0.00           H  
HETATM   78  H10 UNL     1      -5.284   0.239   1.584  1.00  0.00           H  
HETATM   79  H11 UNL     1      -7.151  -0.021  -0.741  1.00  0.00           H  
HETATM   80  H12 UNL     1      -5.144   3.398   0.478  1.00  0.00           H  
HETATM   81  H13 UNL     1      -5.330   4.577  -1.847  1.00  0.00           H  
HETATM   82  H14 UNL     1      -6.482   3.331  -2.264  1.00  0.00           H  
HETATM   83  H15 UNL     1      -6.077   5.970   0.456  1.00  0.00           H  
HETATM   84  H16 UNL     1      -7.975   7.230   1.314  1.00  0.00           H  
HETATM   85  H17 UNL     1     -10.239   6.738   0.633  1.00  0.00           H  
HETATM   86  H18 UNL     1     -10.641   4.938  -0.966  1.00  0.00           H  
HETATM   87  H19 UNL     1      -8.775   3.607  -1.908  1.00  0.00           H  
HETATM   88  H20 UNL     1      -4.737   1.557  -1.887  1.00  0.00           H  
HETATM   89  H21 UNL     1      -1.258   3.743  -1.234  1.00  0.00           H  
HETATM   90  H22 UNL     1      -2.139   5.713  -1.259  1.00  0.00           H  
HETATM   91  H23 UNL     1      -3.219   5.433   0.021  1.00  0.00           H  
HETATM   92  H24 UNL     1      -2.874   3.854   1.376  1.00  0.00           H  
HETATM   93  H25 UNL     1      -1.260   4.493   1.061  1.00  0.00           H  
HETATM   94  H26 UNL     1       1.088   0.069   1.922  1.00  0.00           H  
HETATM   95  H27 UNL     1       2.327   0.983   1.045  1.00  0.00           H  
HETATM   96  H28 UNL     1       1.220  -1.016  -0.676  1.00  0.00           H  
HETATM   97  H29 UNL     1       2.811   1.207  -2.457  1.00  0.00           H  
HETATM   98  H30 UNL     1       1.952  -0.447  -2.388  1.00  0.00           H  
HETATM   99  H31 UNL     1       3.487   0.099  -4.464  1.00  0.00           H  
HETATM  100  H32 UNL     1       3.757  -1.468  -3.535  1.00  0.00           H  
HETATM  101  H33 UNL     1       5.365   1.120  -3.546  1.00  0.00           H  
HETATM  102  H34 UNL     1       5.960  -0.565  -3.425  1.00  0.00           H  
HETATM  103  H35 UNL     1       5.095   1.308  -1.324  1.00  0.00           H  
HETATM  104  H36 UNL     1       7.369   1.385  -1.066  1.00  0.00           H  
HETATM  105  H37 UNL     1       8.663  -1.156  -0.182  1.00  0.00           H  
HETATM  106  H38 UNL     1       7.551  -0.241   1.878  1.00  0.00           H  
HETATM  107  H39 UNL     1       8.505   1.241   1.735  1.00  0.00           H  
HETATM  108  H40 UNL     1       9.481  -1.624   2.077  1.00  0.00           H  
HETATM  109  H41 UNL     1       9.561  -0.216   3.243  1.00  0.00           H  
HETATM  110  H42 UNL     1      11.166  -0.645   0.640  1.00  0.00           H  
HETATM  111  H43 UNL     1      11.340   0.862   1.676  1.00  0.00           H  
HETATM  112  H44 UNL     1      12.841  -1.099   2.059  1.00  0.00           H  
HETATM  113  H45 UNL     1      11.547  -1.921   2.703  1.00  0.00           H  
HETATM  114  H46 UNL     1       9.391   2.329   0.534  1.00  0.00           H  
HETATM  115  H47 UNL     1      10.439   3.125  -2.007  1.00  0.00           H  
HETATM  116  H48 UNL     1      10.419   4.020  -0.459  1.00  0.00           H  
HETATM  117  H49 UNL     1      13.494   1.173  -0.827  1.00  0.00           H  
HETATM  118  H50 UNL     1      13.270   2.046   0.715  1.00  0.00           H  
HETATM  119  H51 UNL     1       2.202  -2.007   2.044  1.00  0.00           H  
HETATM  120  H52 UNL     1      -1.208  -4.147   1.257  1.00  0.00           H  
HETATM  121  H53 UNL     1      -2.534  -2.270   1.689  1.00  0.00           H  
HETATM  122  H54 UNL     1      -1.146  -1.113   1.550  1.00  0.00           H  
HETATM  123  H55 UNL     1      -0.715  -4.454   3.676  1.00  0.00           H  
HETATM  124  H56 UNL     1       0.572  -3.311   4.116  1.00  0.00           H  
HETATM  125  H57 UNL     1      -0.175  -2.708  -1.069  1.00  0.00           H  
HETATM  126  H58 UNL     1      -3.716  -3.608   0.093  1.00  0.00           H  
HETATM  127  H59 UNL     1      -5.519  -3.791  -1.680  1.00  0.00           H  
HETATM  128  H60 UNL     1      -4.241  -3.719  -2.885  1.00  0.00           H  
HETATM  129  H61 UNL     1      -4.723  -5.773  -0.610  1.00  0.00           H  
HETATM  130  H62 UNL     1      -5.133  -5.948  -2.327  1.00  0.00           H  
HETATM  131  H63 UNL     1      -3.256  -7.648  -0.293  1.00  0.00           H  
HETATM  132  H64 UNL     1      -1.614  -7.363  -0.915  1.00  0.00           H  
HETATM  133  H65 UNL     1      -4.192  -1.445  -2.019  1.00  0.00           H  
CONECT    1    2   69   70   71
CONECT    2    3   72   73
CONECT    3    4    5   74
CONECT    4   75   76   77
CONECT    5    6   67   78
CONECT    6    7   79
CONECT    7    8    8    9
CONECT    9   10   17   80
CONECT   10   11   81   82
CONECT   11   12   12   16
CONECT   12   13   83
CONECT   13   14   14   84
CONECT   14   15   85
CONECT   15   16   16   86
CONECT   16   87
CONECT   17   18   88
CONECT   18   19   19   20
CONECT   20   21   22   89
CONECT   21   90   91
CONECT   22   23   92   93
CONECT   23   24
CONECT   24   25
CONECT   25   26   94   95
CONECT   26   27   49   96
CONECT   27   28   28   29
CONECT   29   30   33
CONECT   30   31   97   98
CONECT   31   32   99  100
CONECT   32   33  101  102
CONECT   33   34  103
CONECT   34   35   35   36
CONECT   36   37  104
CONECT   37   38   42  105
CONECT   38   39  106  107
CONECT   39   40  108  109
CONECT   40   41  110  111
CONECT   41  112  113
CONECT   42   43   43   44
CONECT   44   45  114
CONECT   45   46  115  116
CONECT   46   47   48   48
CONECT   47  117  118
CONECT   49   50  119
CONECT   50   51   51   52
CONECT   52   53   57  120
CONECT   53   54  121  122
CONECT   54   55   56   56
CONECT   55  123  124
CONECT   57   58  125
CONECT   58   59   59   60
CONECT   60   61   66  126
CONECT   61   62  127  128
CONECT   62   63  129  130
CONECT   63   64   65   65
CONECT   64  131  132
CONECT   66   67  133
CONECT   67   68   68
END
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SMILES for HMDB0243656 ((Phe2,Orn8)-oxytocin)

CCC(C)C1NC(=O)C(CC2=CC=CC=C2)NC(=O)C(N)CSSCC(NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC1=O)C(=O)N1CCCC1C(=O)NC(CCCN)C(=O)NCC(N)=O
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INCHI for HMDB0243656 ((Phe2,Orn8)-oxytocin)

InChI=1S/C42H65N13O11S2/c1-3-22(2)34-41(65)50-26(13-14-31(45)56)37(61)52-28(18-32(46)57)38(62)53-29(21-68-67-20-24(44)35(59)51-27(39(63)54-34)17-23-9-5-4-6-10-23)42(66)55-16-8-12-30(55)40(64)49-25(11-7-15-43)36(60)48-19-33(47)58/h4-6,9-10,22,24-30,34H,3,7-8,11-21,43-44H2,1-2H3,(H2,45,56)(H2,46,57)(H2,47,58)(H,48,60)(H,49,64)(H,50,65)(H,51,59)(H,52,61)(H,53,62)(H,54,63)
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC42H65N13O11S2
Average Molecular Weight992.18
Monoisotopic Molecular Weight991.436792313
IUPAC Name5-amino-2-({1-[19-amino-16-benzyl-13-(butan-2-yl)-10-(2-carbamoylethyl)-7-(carbamoylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl]pyrrolidin-2-yl}formamido)-N-(carbamoylmethyl)pentanamide
Traditional Name5-amino-2-({1-[19-amino-16-benzyl-10-(2-carbamoylethyl)-7-(carbamoylmethyl)-6,9,12,15,18-pentaoxo-13-(sec-butyl)-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl]pyrrolidin-2-yl}formamido)-N-(carbamoylmethyl)pentanamide
CAS Registry NumberNot Available
SMILES
CCC(C)C1NC(=O)C(CC2=CC=CC=C2)NC(=O)C(N)CSSCC(NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC1=O)C(=O)N1CCCC1C(=O)NC(CCCN)C(=O)NCC(N)=O
InChI Identifier
InChI=1S/C42H65N13O11S2/c1-3-22(2)34-41(65)50-26(13-14-31(45)56)37(61)52-28(18-32(46)57)38(62)53-29(21-68-67-20-24(44)35(59)51-27(39(63)54-34)17-23-9-5-4-6-10-23)42(66)55-16-8-12-30(55)40(64)49-25(11-7-15-43)36(60)48-19-33(47)58/h4-6,9-10,22,24-30,34H,3,7-8,11-21,43-44H2,1-2H3,(H2,45,56)(H2,46,57)(H2,47,58)(H,48,60)(H,49,64)(H,50,65)(H,51,59)(H,52,61)(H,53,62)(H,54,63)
InChI KeyDHMCDFJJCGVQSC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentCyclic peptides
Alternative Parents
Substituents
  • Cyclic alpha peptide
  • Alpha-amino acid or derivatives
  • N-acylpyrrolidine
  • Benzenoid
  • Monocyclic benzene moiety
  • Cyclic carboximidic acid
  • Tertiary carboxylic acid amide
  • Pyrrolidine
  • Organic disulfide
  • Carboxamide group
  • Amino acid or derivatives
  • Azacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Polyol
  • Carboximidic acid derivative
  • Carboximidic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+305.08630932474
DeepCCS[M-H]-302.81430932474
DeepCCS[M-2H]-336.62730932474
DeepCCS[M+Na]+310.98630932474

Predicted Kovats Retention Indices

Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85043791
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]