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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:30:58 UTC

Update Date

2022-11-23 22:13:43 UTC

HMDB ID

HMDB0253701

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Isotocin

Description

Isotocin belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review a significant number of articles have been published on Isotocin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Isotocin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Isotocin 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

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


  Mrv1652309112114312D          

 66 68  0  0  0  0            999 V2000
   -4.8961    7.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3441    7.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2822    8.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9851    6.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7301    7.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8164    8.4563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9232    7.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3711    7.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6261    6.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 14 16  1  0  0  0  0
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  5 29  1  0  0  0  0
 26 30  1  0  0  0  0
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  9 65  1  0  0  0  0
 65 66  1  0  0  0  0
M  END

HMDB0253701
     RDKit          3D
isotocin
129131  0  0  0  0  0  0  0  0999 V2000
   -9.4377   -3.4809    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1807   -2.1376   -0.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6800   -1.8081   -0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1450   -2.9092   -1.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0309   -1.7696    0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6972   -0.7495    1.4955 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2773    0.4729    1.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1724    0.6025    3.2455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9062    1.7295    1.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6018    5.4059   -1.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1262    6.6090   -2.3636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6520    4.4620   -1.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0769    3.2493   -0.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9045    2.5269    1.9325 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6889    2.1125    2.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5190    2.3906    3.7385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5662    1.4089    1.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8688    0.5490    2.8271 N   0  0  0  0  0  0  0  0  0  0  0  0
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 64129  1  0
M  END


  Mrv1652309112114312D          

 66 68  0  0  0  0            999 V2000
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   -4.3441    7.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5371    7.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9232    7.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  9 65  1  0  0  0  0
 65 66  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253701

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C(NC(=O)C1CCCN1C(=O)C1CSSCC(N)C(=O)NC(CC2=CC=C(O)C=C2)C(=O)NC(C(C)CC)C(=O)NC(CO)C(=O)NC(CC(N)=O)C(=O)N1)C(=O)NCC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H63N11O12S2/c1-5-20(3)32(39(62)45-16-31(44)56)51-38(61)29-8-7-13-52(29)41(64)28-19-66-65-18-24(42)34(57)46-25(14-22-9-11-23(54)12-10-22)36(59)50-33(21(4)6-2)40(63)48-27(17-53)37(60)47-26(15-30(43)55)35(58)49-28/h9-12,20-21,24-29,32-33,53-54H,5-8,13-19,42H2,1-4H3,(H2,43,55)(H2,44,56)(H,45,62)(H,46,57)(H,47,60)(H,48,63)(H,49,58)(H,50,59)(H,51,61)

> <INCHI_KEY>
XMINXPSYULINQV-UHFFFAOYSA-N

> <FORMULA>
C41H63N11O12S2

> <MOLECULAR_WEIGHT>
966.14

> <EXACT_MASS>
965.409908861

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
97.15768184558726

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({1-[19-amino-13-(butan-2-yl)-7-(carbamoylmethyl)-10-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl]pyrrolidin-2-yl}formamido)-N-(carbamoylmethyl)-3-methylpentanamide

> <ALOGPS_LOGP>
-0.72

> <JCHEM_LOGP>
-4.806595098739014

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.316749955437809

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.50238280053758

> <JCHEM_PKA_STRONGEST_BASIC>
7.653626147226068

> <JCHEM_POLAR_SURFACE_AREA>
376.66999999999996

> <JCHEM_REFRACTIVITY>
240.96550000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({1-[19-amino-7-(carbamoylmethyl)-10-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-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)-3-methylpentanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253701
     RDKit          3D
isotocin
129131  0  0  0  0  0  0  0  0999 V2000
   -9.4377   -3.4809    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1807   -2.1376   -0.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6800   -1.8081   -0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1450   -2.9092   -1.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0309   -1.7696    0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6972   -0.7495    1.4955 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2773    0.4729    1.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1724    0.6025    3.2455 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
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HETATM   42  C   UNK     0       1.321   3.271   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.655   2.501   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.799   3.532   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.173   4.939   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.943   6.272   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       3.173   7.606   0.000  0.00  0.00           O+0
HETATM   48  N   UNK     0       5.483   6.272   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0       6.253   7.606   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.483   8.940   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.943   8.940   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.253  10.273   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.483  11.607   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       7.793   7.606   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       8.563   6.272   0.000  0.00  0.00           O+0
HETATM   56  N   UNK     0       8.563   8.940   0.000  0.00  0.00           N+0
HETATM   57  C   UNK     0      10.103   8.940   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      10.873  10.273   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      12.413  10.273   0.000  0.00  0.00           O+0
HETATM   60  N   UNK     0      10.103  11.607   0.000  0.00  0.00           N+0
HETATM   61  C   UNK     0      -0.974   9.676   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -0.499  11.140   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -1.529  12.285   0.000  0.00  0.00           O+0
HETATM   64  N   UNK     0       1.008  11.460   0.000  0.00  0.00           N+0
HETATM   65  C   UNK     0      -1.053  13.749   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      -0.577  15.214   0.000  0.00  0.00           O+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   65                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   61                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   39                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   38                                                  
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   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35   31                                                       
CONECT   37   34                                                            
CONECT   38   22                                                            
CONECT   39   17   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   45                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   41   46                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50   54                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52                                                            
CONECT   54   49   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58                                                            
CONECT   61   13   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62                                                            
CONECT   65    9   66                                                       
CONECT   66   65                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  136    0
END

COMPND    HMDB0253701
HETATM    1  C1  UNL     1      -9.438  -3.481   0.051  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.181  -2.138  -0.531  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.680  -1.808  -0.653  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.145  -2.909  -1.579  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.031  -1.770   0.667  1.00  0.00           C  
HETATM    6  N1  UNL     1      -7.697  -0.750   1.496  1.00  0.00           N  
HETATM    7  C6  UNL     1      -7.277   0.473   1.955  1.00  0.00           C  
HETATM    8  O1  UNL     1      -7.172   0.602   3.246  1.00  0.00           O  
HETATM    9  C7  UNL     1      -6.906   1.730   1.279  1.00  0.00           C  
HETATM   10  C8  UNL     1      -6.780   1.650  -0.215  1.00  0.00           C  
HETATM   11  C9  UNL     1      -6.398   2.964  -0.772  1.00  0.00           C  
HETATM   12  C10 UNL     1      -7.333   3.918  -1.095  1.00  0.00           C  
HETATM   13  C11 UNL     1      -6.933   5.152  -1.632  1.00  0.00           C  
HETATM   14  C12 UNL     1      -5.602   5.406  -1.834  1.00  0.00           C  
HETATM   15  O2  UNL     1      -5.126   6.609  -2.364  1.00  0.00           O  
HETATM   16  C13 UNL     1      -4.652   4.462  -1.516  1.00  0.00           C  
HETATM   17  C14 UNL     1      -5.077   3.249  -0.987  1.00  0.00           C  
HETATM   18  N2  UNL     1      -5.904   2.527   1.933  1.00  0.00           N  
HETATM   19  C15 UNL     1      -4.689   2.112   2.485  1.00  0.00           C  
HETATM   20  O3  UNL     1      -4.519   2.391   3.739  1.00  0.00           O  
HETATM   21  C16 UNL     1      -3.566   1.409   1.864  1.00  0.00           C  
HETATM   22  N3  UNL     1      -2.869   0.549   2.827  1.00  0.00           N  
HETATM   23  C17 UNL     1      -2.506   2.447   1.461  1.00  0.00           C  
HETATM   24  S1  UNL     1      -1.434   1.821   0.171  1.00  0.00           S  
HETATM   25  S2  UNL     1      -0.117   0.335   0.967  1.00  0.00           S  
HETATM   26  C18 UNL     1       1.314   0.128  -0.115  1.00  0.00           C  
HETATM   27  C19 UNL     1       1.990  -1.190   0.111  1.00  0.00           C  
HETATM   28  C20 UNL     1       3.462  -0.827   0.289  1.00  0.00           C  
HETATM   29  O4  UNL     1       4.229  -1.181  -0.656  1.00  0.00           O  
HETATM   30  N4  UNL     1       4.008  -0.152   1.385  1.00  0.00           N  
HETATM   31  C21 UNL     1       3.223   0.159   2.599  1.00  0.00           C  
HETATM   32  C22 UNL     1       3.679   1.533   2.983  1.00  0.00           C  
HETATM   33  C23 UNL     1       5.121   1.605   2.578  1.00  0.00           C  
HETATM   34  C24 UNL     1       5.292   0.394   1.650  1.00  0.00           C  
HETATM   35  C25 UNL     1       6.084   0.821   0.474  1.00  0.00           C  
HETATM   36  O5  UNL     1       5.575   0.893  -0.647  1.00  0.00           O  
HETATM   37  N5  UNL     1       7.475   1.147   0.697  1.00  0.00           N  
HETATM   38  C26 UNL     1       8.312   1.574  -0.425  1.00  0.00           C  
HETATM   39  C27 UNL     1       9.501   0.732  -0.492  1.00  0.00           C  
HETATM   40  O6  UNL     1       9.681  -0.113   0.456  1.00  0.00           O  
HETATM   41  N6  UNL     1      10.477   0.747  -1.495  1.00  0.00           N  
HETATM   42  C28 UNL     1      11.639  -0.153  -1.441  1.00  0.00           C  
HETATM   43  C29 UNL     1      11.248  -1.566  -1.446  1.00  0.00           C  
HETATM   44  N7  UNL     1       9.890  -1.960  -1.500  1.00  0.00           N  
HETATM   45  O7  UNL     1      12.131  -2.452  -1.403  1.00  0.00           O  
HETATM   46  C30 UNL     1       8.529   3.042  -0.366  1.00  0.00           C  
HETATM   47  C31 UNL     1       9.367   3.538  -1.552  1.00  0.00           C  
HETATM   48  C32 UNL     1       9.179   3.603   0.845  1.00  0.00           C  
HETATM   49  C33 UNL     1       8.508   3.429   2.152  1.00  0.00           C  
HETATM   50  N8  UNL     1       1.897  -2.095  -1.024  1.00  0.00           N  
HETATM   51  C34 UNL     1       1.014  -2.303  -2.038  1.00  0.00           C  
HETATM   52  O8  UNL     1       1.401  -1.965  -3.240  1.00  0.00           O  
HETATM   53  C35 UNL     1      -0.377  -2.872  -2.043  1.00  0.00           C  
HETATM   54  C36 UNL     1      -0.359  -4.336  -1.800  1.00  0.00           C  
HETATM   55  C37 UNL     1       0.406  -5.072  -2.818  1.00  0.00           C  
HETATM   56  N9  UNL     1       0.564  -6.473  -2.738  1.00  0.00           N  
HETATM   57  O9  UNL     1       0.930  -4.459  -3.774  1.00  0.00           O  
HETATM   58  N10 UNL     1      -1.257  -2.094  -1.204  1.00  0.00           N  
HETATM   59  C38 UNL     1      -2.253  -2.431  -0.311  1.00  0.00           C  
HETATM   60  O10 UNL     1      -2.007  -2.391   0.949  1.00  0.00           O  
HETATM   61  C39 UNL     1      -3.686  -2.865  -0.588  1.00  0.00           C  
HETATM   62  C40 UNL     1      -3.966  -4.186   0.050  1.00  0.00           C  
HETATM   63  O11 UNL     1      -3.825  -4.155   1.439  1.00  0.00           O  
HETATM   64  N11 UNL     1      -4.537  -1.773  -0.162  1.00  0.00           N  
HETATM   65  C41 UNL     1      -5.567  -1.627   0.737  1.00  0.00           C  
HETATM   66  O12 UNL     1      -5.252  -1.271   1.989  1.00  0.00           O  
HETATM   67  H1  UNL     1     -10.121  -3.378   0.944  1.00  0.00           H  
HETATM   68  H2  UNL     1     -10.016  -4.149  -0.639  1.00  0.00           H  
HETATM   69  H3  UNL     1      -8.539  -4.058   0.327  1.00  0.00           H  
HETATM   70  H4  UNL     1      -9.594  -2.149  -1.582  1.00  0.00           H  
HETATM   71  H5  UNL     1      -9.629  -1.314   0.045  1.00  0.00           H  
HETATM   72  H6  UNL     1      -7.656  -0.877  -1.243  1.00  0.00           H  
HETATM   73  H7  UNL     1      -6.171  -2.640  -2.012  1.00  0.00           H  
HETATM   74  H8  UNL     1      -7.078  -3.875  -1.073  1.00  0.00           H  
HETATM   75  H9  UNL     1      -7.837  -3.018  -2.456  1.00  0.00           H  
HETATM   76  H10 UNL     1      -7.238  -2.769   1.172  1.00  0.00           H  
HETATM   77  H11 UNL     1      -8.684  -1.069   1.779  1.00  0.00           H  
HETATM   78  H12 UNL     1      -7.893   2.355   1.399  1.00  0.00           H  
HETATM   79  H13 UNL     1      -7.789   1.358  -0.595  1.00  0.00           H  
HETATM   80  H14 UNL     1      -6.058   0.903  -0.578  1.00  0.00           H  
HETATM   81  H15 UNL     1      -8.376   3.762  -0.954  1.00  0.00           H  
HETATM   82  H16 UNL     1      -7.648   5.920  -1.895  1.00  0.00           H  
HETATM   83  H17 UNL     1      -5.792   7.349  -2.619  1.00  0.00           H  
HETATM   84  H18 UNL     1      -3.593   4.624  -1.660  1.00  0.00           H  
HETATM   85  H19 UNL     1      -4.330   2.523  -0.751  1.00  0.00           H  
HETATM   86  H20 UNL     1      -6.112   3.595   2.013  1.00  0.00           H  
HETATM   87  H21 UNL     1      -3.783   0.807   0.988  1.00  0.00           H  
HETATM   88  H22 UNL     1      -3.467   0.194   3.576  1.00  0.00           H  
HETATM   89  H23 UNL     1      -2.192  -0.083   2.398  1.00  0.00           H  
HETATM   90  H24 UNL     1      -1.900   2.689   2.351  1.00  0.00           H  
HETATM   91  H25 UNL     1      -3.012   3.371   1.142  1.00  0.00           H  
HETATM   92  H26 UNL     1       1.058   0.298  -1.186  1.00  0.00           H  
HETATM   93  H27 UNL     1       1.977   1.012   0.125  1.00  0.00           H  
HETATM   94  H28 UNL     1       1.702  -1.713   1.023  1.00  0.00           H  
HETATM   95  H29 UNL     1       2.178  -0.016   2.525  1.00  0.00           H  
HETATM   96  H30 UNL     1       3.641  -0.529   3.406  1.00  0.00           H  
HETATM   97  H31 UNL     1       3.042   2.322   2.505  1.00  0.00           H  
HETATM   98  H32 UNL     1       3.638   1.723   4.083  1.00  0.00           H  
HETATM   99  H33 UNL     1       5.829   1.596   3.403  1.00  0.00           H  
HETATM  100  H34 UNL     1       5.201   2.534   1.936  1.00  0.00           H  
HETATM  101  H35 UNL     1       5.891  -0.342   2.263  1.00  0.00           H  
HETATM  102  H36 UNL     1       7.845   1.053   1.640  1.00  0.00           H  
HETATM  103  H37 UNL     1       7.696   1.389  -1.353  1.00  0.00           H  
HETATM  104  H38 UNL     1      10.451   1.361  -2.334  1.00  0.00           H  
HETATM  105  H39 UNL     1      12.350   0.132  -2.237  1.00  0.00           H  
HETATM  106  H40 UNL     1      12.139   0.045  -0.459  1.00  0.00           H  
HETATM  107  H41 UNL     1       9.235  -1.594  -2.251  1.00  0.00           H  
HETATM  108  H42 UNL     1       9.454  -2.619  -0.821  1.00  0.00           H  
HETATM  109  H43 UNL     1       7.516   3.528  -0.540  1.00  0.00           H  
HETATM  110  H44 UNL     1      10.445   3.459  -1.345  1.00  0.00           H  
HETATM  111  H45 UNL     1       9.183   4.668  -1.526  1.00  0.00           H  
HETATM  112  H46 UNL     1       9.007   3.166  -2.506  1.00  0.00           H  
HETATM  113  H47 UNL     1      10.263   3.282   0.887  1.00  0.00           H  
HETATM  114  H48 UNL     1       9.276   4.719   0.652  1.00  0.00           H  
HETATM  115  H49 UNL     1       7.428   3.295   2.118  1.00  0.00           H  
HETATM  116  H50 UNL     1       9.056   2.680   2.786  1.00  0.00           H  
HETATM  117  H51 UNL     1       8.634   4.387   2.772  1.00  0.00           H  
HETATM  118  H52 UNL     1       2.778  -2.749  -1.050  1.00  0.00           H  
HETATM  119  H53 UNL     1      -0.838  -2.756  -3.080  1.00  0.00           H  
HETATM  120  H54 UNL     1      -0.008  -4.540  -0.770  1.00  0.00           H  
HETATM  121  H55 UNL     1      -1.399  -4.777  -1.835  1.00  0.00           H  
HETATM  122  H56 UNL     1       0.976  -7.013  -3.522  1.00  0.00           H  
HETATM  123  H57 UNL     1       0.259  -6.960  -1.873  1.00  0.00           H  
HETATM  124  H58 UNL     1      -1.051  -1.036  -1.333  1.00  0.00           H  
HETATM  125  H59 UNL     1      -3.870  -3.012  -1.672  1.00  0.00           H  
HETATM  126  H60 UNL     1      -3.292  -4.938  -0.412  1.00  0.00           H  
HETATM  127  H61 UNL     1      -4.979  -4.507  -0.250  1.00  0.00           H  
HETATM  128  H62 UNL     1      -3.982  -5.088   1.746  1.00  0.00           H  
HETATM  129  H63 UNL     1      -4.231  -0.865  -0.664  1.00  0.00           H  
CONECT    1    2   67   68   69
CONECT    2    3   70   71
CONECT    3    4    5   72
CONECT    4   73   74   75
CONECT    5    6   65   76
CONECT    6    7   77
CONECT    7    8    8    9
CONECT    9   10   18   78
CONECT   10   11   79   80
CONECT   11   12   12   17
CONECT   12   13   81
CONECT   13   14   14   82
CONECT   14   15   16
CONECT   15   83
CONECT   16   17   17   84
CONECT   17   85
CONECT   18   19   86
CONECT   19   20   20   21
CONECT   21   22   23   87
CONECT   22   88   89
CONECT   23   24   90   91
CONECT   24   25
CONECT   25   26
CONECT   26   27   92   93
CONECT   27   28   50   94
CONECT   28   29   29   30
CONECT   30   31   34
CONECT   31   32   95   96
CONECT   32   33   97   98
CONECT   33   34   99  100
CONECT   34   35  101
CONECT   35   36   36   37
CONECT   37   38  102
CONECT   38   39   46  103
CONECT   39   40   40   41
CONECT   41   42  104
CONECT   42   43  105  106
CONECT   43   44   45   45
CONECT   44  107  108
CONECT   46   47   48  109
CONECT   47  110  111  112
CONECT   48   49  113  114
CONECT   49  115  116  117
CONECT   50   51  118
CONECT   51   52   52   53
CONECT   53   54   58  119
CONECT   54   55  120  121
CONECT   55   56   57   57
CONECT   56  122  123
CONECT   58   59  124
CONECT   59   60   60   61
CONECT   61   62   64  125
CONECT   62   63  126  127
CONECT   63  128
CONECT   64   65  129
CONECT   65   66   66
END

HMDB0253701
     RDKit          3D
isotocin
129131  0  0  0  0  0  0  0  0999 V2000
   -9.4377   -3.4809    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1807   -2.1376   -0.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6800   -1.8081   -0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1450   -2.9092   -1.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0309   -1.7696    0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6972   -0.7495    1.4955 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2773    0.4729    1.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1724    0.6025    3.2455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9062    1.7295    1.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-Serine-8-isoleucine-oxytocin	HMDB
4-Ser-8-ile-oxytocin	HMDB

Chemical Formula

C₄₁H₆₃N₁₁O₁₂S₂

Average Molecular Weight

966.14

Monoisotopic Molecular Weight

965.409908861

IUPAC Name

2-({1-[19-amino-13-(butan-2-yl)-7-(carbamoylmethyl)-10-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl]pyrrolidin-2-yl}formamido)-N-(carbamoylmethyl)-3-methylpentanamide

Traditional Name

2-({1-[19-amino-7-(carbamoylmethyl)-10-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-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)-3-methylpentanamide

CAS Registry Number

Not Available

SMILES

CCC(C)C(NC(=O)C1CCCN1C(=O)C1CSSCC(N)C(=O)NC(CC2=CC=C(O)C=C2)C(=O)NC(C(C)CC)C(=O)NC(CO)C(=O)NC(CC(N)=O)C(=O)N1)C(=O)NCC(N)=O

InChI Identifier

InChI=1S/C41H63N11O12S2/c1-5-20(3)32(39(62)45-16-31(44)56)51-38(61)29-8-7-13-52(29)41(64)28-19-66-65-18-24(42)34(57)46-25(14-22-9-11-23(54)12-10-22)36(59)50-33(21(4)6-2)40(63)48-27(17-53)37(60)47-26(15-30(43)55)35(58)49-28/h9-12,20-21,24-29,32-33,53-54H,5-8,13-19,42H2,1-4H3,(H2,43,55)(H2,44,56)(H,45,62)(H,46,57)(H,47,60)(H,48,63)(H,49,58)(H,50,59)(H,51,61)

InChI Key

XMINXPSYULINQV-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.72	ALOGPS
logP	-4.8	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	7.65	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	376.67 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	240.97 m³·mol⁻¹	ChemAxon
Polarizability	97.16 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	290.823	30932474
DeepCCS	[M-H]-	288.712	30932474
DeepCCS	[M-2H]-	322.609	30932474
DeepCCS	[M+Na]+	296.808	30932474
AllCCS	[M+H]+	297.9	32859911
AllCCS	[M+H-H2O]+	298.4	32859911
AllCCS	[M+NH4]+	297.3	32859911
AllCCS	[M+Na]+	297.1	32859911
AllCCS	[M-H]-	280.2	32859911
AllCCS	[M+Na-2H]-	285.3	32859911
AllCCS	[M+HCOO]-	290.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	14.5177 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.46 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2728.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	134.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	199.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	155.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	132.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	399.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	480.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1186.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1032.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	557.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1663.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	324.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	341.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	281.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	691.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	103.1 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isotocin 10V, Positive-QTOF	splash10-016r-3000000879-4d404a8c4ebe0cb77bf1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isotocin 20V, Positive-QTOF	splash10-08i1-5200000390-8e975a7afd783b2a1c9f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isotocin 40V, Positive-QTOF	splash10-01pc-9400000110-90219718d9c8a86bd391	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isotocin 10V, Negative-QTOF	splash10-03di-1001000459-8c334a0cd8905486ea93	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isotocin 20V, Negative-QTOF	splash10-01ox-9000000274-e9304fad0e0a2501409b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isotocin 40V, Negative-QTOF	splash10-052f-9300015231-04b788f377591fcfbf5a	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2524261

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3274949

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for Isotocin (HMDB0253701)

MOL for HMDB0253701 (Isotocin)

3D MOL for HMDB0253701 (Isotocin)

3D SDF for HMDB0253701 (Isotocin)

3D-SDF for HMDB0253701 (Isotocin)

PDB for HMDB0253701 (Isotocin)

3D PDB for HMDB0253701 (Isotocin)

SMILES for HMDB0253701 (Isotocin)

INCHI for HMDB0253701 (Isotocin)

Structure for HMDB0253701 (Isotocin)

3D Structure for HMDB0253701 (Isotocin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra