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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-07-25 00:12:00 UTC

Update Date

2021-09-14 15:44:44 UTC

HMDB ID

HMDB0013033

Secondary Accession Numbers

HMDB13033

Metabolite Identification

Common Name

Oxytocin 1-8

Description

Oxytocin 1-8 is the fraction of Oxytocin which contains only Cys-Tyr-Ile-Gln-Asn-Cys-Pro-Leu amino acid peptide. Oxytocin (sold as Pitocin, Syntocinon) is a mammalian hormone that acts primarily as a neurotransmitter in the brain. Also known as alpha-hypophamine (α-hypophamine), oxytocin has the distinction of being the very first polypeptide hormone to be sequenced and synthesized biochemically by Vincent du Vigneaud et al. in 1953. Oxytocin is best known for its roles in female reproduction: 1) it is released in large amounts after distension of the cervix and vagina during labor, and 2) after stimulation of the nipples, facilitating birth and breastfeeding, respectively. Recent studies have begun to investigate oxytocin's role in various behaviors, including orgasm, social recognition, pair bonding, anxiety, trust, love, and maternal behaviors.

Structure

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


  Mrv1652303102016492D          

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M  END

HMDB0013033
     RDKit          3D
Oxytocin 1-8
124126  0  0  0  0  0  0  0  0999 V2000
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    8.5527    0.4926    1.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9521    1.5780   -1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    2.4446    0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0593    0.2625   -1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9285    3.2577   -1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4491    2.0792   -2.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1764   -1.9642   -1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -1.8476   -0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3127   -1.6784   -0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
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 40103  1  0
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 60122  1  0
 61123  1  0
 62124  1  0
M  END


  Mrv1652303102016492D          

 64 66  0  0  1  0            999 V2000
    6.5756  -19.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6501  -16.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4266  -22.6250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6376  -20.8948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7911  -14.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9050  -19.9405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2870  -19.8091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3287  -15.7842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5205  -15.5631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4798  -17.7431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3343  -15.8746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8469  -22.7821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0470  -21.1300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0943  -18.8421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7210  -14.5877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5023  -17.2130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6566  -15.2624    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
 20  4  1  6  0  0  0
  5 20  1  0  0  0  0
  6 14  1  0  0  0  0
  6  7  1  0  0  0  0
  7 28  1  0  0  0  0
  8 21  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 10 22  2  0  0  0  0
 11 22  1  0  0  0  0
 23 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 29  1  0  0  0  0
 14 50  1  0  0  0  0
 26 15  1  6  0  0  0
 15 19  1  0  0  0  0
 24 16  1  6  0  0  0
 16 21  1  0  0  0  0
 17 25  1  0  0  0  0
 17 30  1  0  0  0  0
 18 27  1  0  0  0  0
 18 63  1  0  0  0  0
 20 31  1  0  0  0  0
 22 51  1  0  0  0  0
 23 44  1  0  0  0  0
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 24 35  1  0  0  0  0
 25 45  1  0  0  0  0
 25 34  1  0  0  0  0
 26 47  1  0  0  0  0
 26 40  1  0  0  0  0
 27 48  1  0  0  0  0
 27 39  1  6  0  0  0
 28 50  1  0  0  0  0
 28 36  1  6  0  0  0
 29 41  2  0  0  0  0
 29 52  1  0  0  0  0
 30 42  2  0  0  0  0
 30 53  1  0  0  0  0
 31 37  1  0  0  0  0
 31 49  1  6  0  0  0
 32 64  1  0  0  0  0
 32 43  1  0  0  0  0
 32 38  1  0  0  0  0
 33 54  2  0  0  0  0
 33 45  1  0  0  0  0
 34 55  2  0  0  0  0
 34 48  1  0  0  0  0
 35 56  2  0  0  0  0
 35 49  1  0  0  0  0
 36 57  2  0  0  0  0
 36 47  1  0  0  0  0
 37 58  2  0  0  0  0
 37 44  1  0  0  0  0
 38 59  2  0  0  0  0
 38 46  1  0  0  0  0
 39 60  2  0  0  0  0
 39 50  1  0  0  0  0
 40 61  1  0  0  0  0
 40 62  2  0  0  0  0
 63 64  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0013033

> <DATABASE_NAME>
hmdb

> <SMILES>
CC[C@@H](C)[C@@H]1NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)C(N)SSC[C@@H](NC(=O)C(CC(O)=N)NC(=O)[C@H](CCC(O)=N)NC1=O)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H60N10O12S2/c1-5-20(4)31-37(58)44-23(12-13-29(41)52)33(54)45-25(17-30(42)53)34(55)48-27(39(60)50-14-6-7-28(50)36(57)47-26(40(61)62)15-19(2)3)18-63-64-32(43)38(59)46-24(35(56)49-31)16-21-8-10-22(51)11-9-21/h8-11,19-20,23-28,31-32,51H,5-7,12-18,43H2,1-4H3,(H2,41,52)(H2,42,53)(H,44,58)(H,45,54)(H,46,59)(H,47,57)(H,48,55)(H,49,56)(H,61,62)/t20-,23+,24+,25?,26-,27-,28-,31+,32?/m1/s1

> <INCHI_KEY>
XGKIWGGRSRCBRX-YOKTWZFESA-N

> <FORMULA>
C40H60N10O12S2

> <MOLECULAR_WEIGHT>
937.094

> <EXACT_MASS>
936.383358814

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
93.6529433185486

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-{[(2R)-1-[(4S,10S,13S,16S)-19-amino-13-[(2R)-butan-2-yl]-10-[2-(C-hydroxycarbonimidoyl)ethyl]-7-[(C-hydroxycarbonimidoyl)methyl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacyclononadecane-4-carbonyl]pyrrolidin-2-yl]formamido}-4-methylpentanoic acid

> <ALOGPS_LOGP>
-1.82

> <JCHEM_LOGP>
-8.255460948771434

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
-0.48836816062588717

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.329552863319405

> <JCHEM_PKA_STRONGEST_BASIC>
12.79237282625857

> <JCHEM_POLAR_SURFACE_AREA>
366.61999999999995

> <JCHEM_REFRACTIVITY>
254.35370000000023

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[(2R)-1-[(4S,10S,13S,16S)-19-amino-13-[(2R)-butan-2-yl]-10-[2-(C-hydroxycarbonimidoyl)ethyl]-7-(C-hydroxycarbonimidoylmethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacyclononadecane-4-carbonyl]pyrrolidin-2-yl]formamido}-4-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0013033
     RDKit          3D
Oxytocin 1-8
124126  0  0  0  0  0  0  0  0999 V2000
   -8.5435    0.0681   -1.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1837   -0.5743   -1.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3528   -0.5847   -0.2906 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1114   -1.3700    0.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0278   -1.2258   -0.5177 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2266   -0.5739   -1.5343 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2586    0.7649   -1.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3199    1.0207   -3.1852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2292    1.9683   -1.0642 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4140    2.9044   -1.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3085    4.0825   -0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6057    5.1872   -0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4908    6.2791   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1025    6.2032    1.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
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HETATM   57  O   UNK     0      29.479 -31.346   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      16.150 -37.449   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      18.146 -27.230   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      27.554 -32.178   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      30.804 -32.131   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      33.471 -32.160   0.000  0.00  0.00           O+0
HETATM   63  S   UNK     0      23.152 -29.147   0.000  0.00  0.00           S+0
HETATM   64  S   UNK     0      21.759 -28.490   0.000  0.00  0.00           S+0
CONECT    1    5                                                            
CONECT    2   19                                                            
CONECT    3   19                                                            
CONECT    4   20                                                            
CONECT    5    1   20                                                       
CONECT    6   14    7                                                       
CONECT    7    6   28                                                       
CONECT    8   21   10                                                       
CONECT    9   11   21                                                       
CONECT   10    8   22                                                       
CONECT   11    9   22                                                       
CONECT   12   23   13                                                       
CONECT   13   12   29                                                       
CONECT   14    6   50                                                       
CONECT   15   26   19                                                       
CONECT   16   24   21                                                       
CONECT   17   25   30                                                       
CONECT   18   27   63                                                       
CONECT   19    2    3   15                                                  
CONECT   20    4    5   31                                                  
CONECT   21    8    9   16                                                  
CONECT   22   10   11   51                                                  
CONECT   23   12   44   33                                                  
CONECT   24   16   46   35                                                  
CONECT   25   17   45   34                                                  
CONECT   26   15   47   40                                                  
CONECT   27   18   48   39                                                  
CONECT   28    7   50   36                                                  
CONECT   29   13   41   52                                                  
CONECT   30   17   42   53                                                  
CONECT   31   20   37   49                                                  
CONECT   32   64   43   38                                                  
CONECT   33   23   54   45                                                  
CONECT   34   25   55   48                                                  
CONECT   35   24   56   49                                                  
CONECT   36   28   57   47                                                  
CONECT   37   31   58   44                                                  
CONECT   38   32   59   46                                                  
CONECT   39   27   60   50                                                  
CONECT   40   26   61   62                                                  
CONECT   41   29                                                            
CONECT   42   30                                                            
CONECT   43   32                                                            
CONECT   44   23   37                                                       
CONECT   45   25   33                                                       
CONECT   46   24   38                                                       
CONECT   47   26   36                                                       
CONECT   48   27   34                                                       
CONECT   49   31   35                                                       
CONECT   50   14   28   39                                                  
CONECT   51   22                                                            
CONECT   52   29                                                            
CONECT   53   30                                                            
CONECT   54   33                                                            
CONECT   55   34                                                            
CONECT   56   35                                                            
CONECT   57   36                                                            
CONECT   58   37                                                            
CONECT   59   38                                                            
CONECT   60   39                                                            
CONECT   61   40                                                            
CONECT   62   40                                                            
CONECT   63   18   64                                                       
CONECT   64   32   63                                                       
MASTER        0    0    0    0    0    0    0    0   64    0  132    0
END

COMPND    HMDB0013033
HETATM    1  C1  UNL     1      -8.543   0.068  -1.302  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.184  -0.574  -1.526  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.353  -0.585  -0.291  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.111  -1.370   0.761  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.028  -1.226  -0.518  1.00  0.00           C  
HETATM    6  N1  UNL     1      -4.227  -0.574  -1.534  1.00  0.00           N  
HETATM    7  C6  UNL     1      -4.259   0.765  -1.930  1.00  0.00           C  
HETATM    8  O1  UNL     1      -4.320   1.021  -3.185  1.00  0.00           O  
HETATM    9  C7  UNL     1      -4.229   1.968  -1.064  1.00  0.00           C  
HETATM   10  C8  UNL     1      -5.414   2.904  -1.366  1.00  0.00           C  
HETATM   11  C9  UNL     1      -5.308   4.082  -0.448  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.606   5.187  -0.864  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.491   6.279  -0.028  1.00  0.00           C  
HETATM   14  C12 UNL     1      -5.102   6.203   1.212  1.00  0.00           C  
HETATM   15  O2  UNL     1      -4.992   7.302   2.065  1.00  0.00           O  
HETATM   16  C13 UNL     1      -5.812   5.083   1.627  1.00  0.00           C  
HETATM   17  C14 UNL     1      -5.920   4.000   0.784  1.00  0.00           C  
HETATM   18  N2  UNL     1      -3.037   2.772  -1.376  1.00  0.00           N  
HETATM   19  C15 UNL     1      -2.055   3.127  -0.428  1.00  0.00           C  
HETATM   20  O3  UNL     1      -1.459   4.233  -0.563  1.00  0.00           O  
HETATM   21  C16 UNL     1      -1.647   2.309   0.736  1.00  0.00           C  
HETATM   22  N3  UNL     1      -2.168   0.969   0.725  1.00  0.00           N  
HETATM   23  S1  UNL     1       0.164   2.196   0.722  1.00  0.00           S  
HETATM   24  S2  UNL     1       0.850   1.807  -1.254  1.00  0.00           S  
HETATM   25  C17 UNL     1       2.396   0.804  -1.194  1.00  0.00           C  
HETATM   26  C18 UNL     1       2.408  -0.087  -0.017  1.00  0.00           C  
HETATM   27  C19 UNL     1       3.359   0.295   1.018  1.00  0.00           C  
HETATM   28  O4  UNL     1       3.680  -0.743   1.783  1.00  0.00           O  
HETATM   29  N4  UNL     1       3.964   1.526   1.326  1.00  0.00           N  
HETATM   30  C20 UNL     1       3.899   2.795   0.718  1.00  0.00           C  
HETATM   31  C21 UNL     1       4.398   3.838   1.712  1.00  0.00           C  
HETATM   32  C22 UNL     1       4.655   3.046   2.948  1.00  0.00           C  
HETATM   33  C23 UNL     1       4.865   1.660   2.489  1.00  0.00           C  
HETATM   34  C24 UNL     1       6.232   1.255   2.168  1.00  0.00           C  
HETATM   35  O5  UNL     1       7.121   1.245   3.048  1.00  0.00           O  
HETATM   36  N5  UNL     1       6.638   0.851   0.853  1.00  0.00           N  
HETATM   37  C25 UNL     1       7.991   0.440   0.536  1.00  0.00           C  
HETATM   38  C26 UNL     1       8.606   1.481  -0.369  1.00  0.00           C  
HETATM   39  C27 UNL     1      10.015   1.173  -0.776  1.00  0.00           C  
HETATM   40  C28 UNL     1      10.945   1.058   0.407  1.00  0.00           C  
HETATM   41  C29 UNL     1      10.487   2.325  -1.662  1.00  0.00           C  
HETATM   42  C30 UNL     1       7.958  -0.907  -0.037  1.00  0.00           C  
HETATM   43  O6  UNL     1       6.849  -1.485  -0.182  1.00  0.00           O  
HETATM   44  O7  UNL     1       9.073  -1.590  -0.431  1.00  0.00           O  
HETATM   45  N6  UNL     1       2.610  -1.500  -0.417  1.00  0.00           N  
HETATM   46  C31 UNL     1       1.655  -2.329  -0.983  1.00  0.00           C  
HETATM   47  O8  UNL     1       1.993  -2.935  -2.063  1.00  0.00           O  
HETATM   48  C32 UNL     1       0.278  -2.608  -0.495  1.00  0.00           C  
HETATM   49  C33 UNL     1       0.479  -3.269   0.882  1.00  0.00           C  
HETATM   50  C34 UNL     1       1.276  -4.514   0.735  1.00  0.00           C  
HETATM   51  N7  UNL     1       0.804  -5.657   1.103  1.00  0.00           N  
HETATM   52  O9  UNL     1       2.557  -4.495   0.196  1.00  0.00           O  
HETATM   53  N8  UNL     1      -0.397  -3.569  -1.323  1.00  0.00           N  
HETATM   54  C35 UNL     1      -1.770  -3.678  -1.578  1.00  0.00           C  
HETATM   55  O10 UNL     1      -2.126  -3.787  -2.807  1.00  0.00           O  
HETATM   56  C36 UNL     1      -2.837  -3.674  -0.520  1.00  0.00           C  
HETATM   57  C37 UNL     1      -2.860  -5.042   0.168  1.00  0.00           C  
HETATM   58  C38 UNL     1      -3.896  -5.100   1.241  1.00  0.00           C  
HETATM   59  C39 UNL     1      -3.891  -6.441   1.911  1.00  0.00           C  
HETATM   60  N9  UNL     1      -3.054  -7.332   1.508  1.00  0.00           N  
HETATM   61  O11 UNL     1      -4.746  -6.757   2.939  1.00  0.00           O  
HETATM   62  N10 UNL     1      -4.128  -3.550  -1.171  1.00  0.00           N  
HETATM   63  C40 UNL     1      -5.173  -2.681  -0.791  1.00  0.00           C  
HETATM   64  O12 UNL     1      -6.331  -3.165  -0.670  1.00  0.00           O  
HETATM   65  H1  UNL     1      -8.540   0.695  -0.379  1.00  0.00           H  
HETATM   66  H2  UNL     1      -9.337  -0.680  -1.181  1.00  0.00           H  
HETATM   67  H3  UNL     1      -8.823   0.739  -2.137  1.00  0.00           H  
HETATM   68  H4  UNL     1      -7.391  -1.580  -1.930  1.00  0.00           H  
HETATM   69  H5  UNL     1      -6.711  -0.012  -2.368  1.00  0.00           H  
HETATM   70  H6  UNL     1      -6.177   0.412   0.139  1.00  0.00           H  
HETATM   71  H7  UNL     1      -7.583  -0.666   1.508  1.00  0.00           H  
HETATM   72  H8  UNL     1      -6.463  -2.040   1.356  1.00  0.00           H  
HETATM   73  H9  UNL     1      -8.003  -1.896   0.322  1.00  0.00           H  
HETATM   74  H10 UNL     1      -4.481  -1.159   0.486  1.00  0.00           H  
HETATM   75  H11 UNL     1      -3.532  -1.225  -2.022  1.00  0.00           H  
HETATM   76  H12 UNL     1      -4.242   1.783   0.004  1.00  0.00           H  
HETATM   77  H13 UNL     1      -5.408   3.235  -2.418  1.00  0.00           H  
HETATM   78  H14 UNL     1      -6.378   2.414  -1.157  1.00  0.00           H  
HETATM   79  H15 UNL     1      -4.133   5.232  -1.833  1.00  0.00           H  
HETATM   80  H16 UNL     1      -3.947   7.165  -0.321  1.00  0.00           H  
HETATM   81  H17 UNL     1      -4.254   7.423   2.730  1.00  0.00           H  
HETATM   82  H18 UNL     1      -6.276   5.081   2.622  1.00  0.00           H  
HETATM   83  H19 UNL     1      -6.480   3.108   1.101  1.00  0.00           H  
HETATM   84  H20 UNL     1      -2.958   3.075  -2.380  1.00  0.00           H  
HETATM   85  H21 UNL     1      -1.965   2.874   1.647  1.00  0.00           H  
HETATM   86  H22 UNL     1      -2.385   0.724   1.720  1.00  0.00           H  
HETATM   87  H23 UNL     1      -1.450   0.318   0.363  1.00  0.00           H  
HETATM   88  H24 UNL     1       3.227   1.501  -1.299  1.00  0.00           H  
HETATM   89  H25 UNL     1       2.390   0.221  -2.165  1.00  0.00           H  
HETATM   90  H26 UNL     1       1.358  -0.083   0.415  1.00  0.00           H  
HETATM   91  H27 UNL     1       2.929   3.150   0.360  1.00  0.00           H  
HETATM   92  H28 UNL     1       4.601   2.915  -0.155  1.00  0.00           H  
HETATM   93  H29 UNL     1       5.303   4.362   1.375  1.00  0.00           H  
HETATM   94  H30 UNL     1       3.598   4.594   1.950  1.00  0.00           H  
HETATM   95  H31 UNL     1       3.798   3.092   3.656  1.00  0.00           H  
HETATM   96  H32 UNL     1       5.566   3.459   3.476  1.00  0.00           H  
HETATM   97  H33 UNL     1       4.502   0.976   3.306  1.00  0.00           H  
HETATM   98  H34 UNL     1       5.899   0.868   0.117  1.00  0.00           H  
HETATM   99  H35 UNL     1       8.553   0.493   1.499  1.00  0.00           H  
HETATM  100  H36 UNL     1       7.952   1.578  -1.258  1.00  0.00           H  
HETATM  101  H37 UNL     1       8.549   2.445   0.184  1.00  0.00           H  
HETATM  102  H38 UNL     1      10.059   0.263  -1.382  1.00  0.00           H  
HETATM  103  H39 UNL     1      10.984   2.068   0.890  1.00  0.00           H  
HETATM  104  H40 UNL     1      11.979   0.843   0.078  1.00  0.00           H  
HETATM  105  H41 UNL     1      10.561   0.363   1.179  1.00  0.00           H  
HETATM  106  H42 UNL     1      11.573   2.517  -1.406  1.00  0.00           H  
HETATM  107  H43 UNL     1       9.929   3.258  -1.391  1.00  0.00           H  
HETATM  108  H44 UNL     1      10.449   2.079  -2.726  1.00  0.00           H  
HETATM  109  H45 UNL     1       9.176  -1.964  -1.374  1.00  0.00           H  
HETATM  110  H46 UNL     1       3.602  -1.848  -0.239  1.00  0.00           H  
HETATM  111  H47 UNL     1      -0.313  -1.678  -0.384  1.00  0.00           H  
HETATM  112  H48 UNL     1      -0.503  -3.476   1.290  1.00  0.00           H  
HETATM  113  H49 UNL     1       1.093  -2.591   1.537  1.00  0.00           H  
HETATM  114  H50 UNL     1       1.334  -6.547   1.015  1.00  0.00           H  
HETATM  115  H51 UNL     1       2.899  -5.149  -0.500  1.00  0.00           H  
HETATM  116  H52 UNL     1       0.248  -4.280  -1.792  1.00  0.00           H  
HETATM  117  H53 UNL     1      -2.670  -2.931   0.254  1.00  0.00           H  
HETATM  118  H54 UNL     1      -3.095  -5.848  -0.560  1.00  0.00           H  
HETATM  119  H55 UNL     1      -1.887  -5.282   0.609  1.00  0.00           H  
HETATM  120  H56 UNL     1      -4.927  -4.927   0.863  1.00  0.00           H  
HETATM  121  H57 UNL     1      -3.711  -4.343   2.017  1.00  0.00           H  
HETATM  122  H58 UNL     1      -3.010  -8.272   1.935  1.00  0.00           H  
HETATM  123  H59 UNL     1      -4.539  -7.508   3.568  1.00  0.00           H  
HETATM  124  H60 UNL     1      -4.272  -4.182  -2.002  1.00  0.00           H  
CONECT    1    2   65   66   67
CONECT    2    3   68   69
CONECT    3    4    5   70
CONECT    4   71   72   73
CONECT    5    6   63   74
CONECT    6    7   75
CONECT    7    8    8    9
CONECT    9   10   18   76
CONECT   10   11   77   78
CONECT   11   12   12   17
CONECT   12   13   79
CONECT   13   14   14   80
CONECT   14   15   16
CONECT   15   81
CONECT   16   17   17   82
CONECT   17   83
CONECT   18   19   84
CONECT   19   20   20   21
CONECT   21   22   23   85
CONECT   22   86   87
CONECT   23   24
CONECT   24   25
CONECT   25   26   88   89
CONECT   26   27   45   90
CONECT   27   28   28   29
CONECT   29   30   33
CONECT   30   31   91   92
CONECT   31   32   93   94
CONECT   32   33   95   96
CONECT   33   34   97
CONECT   34   35   35   36
CONECT   36   37   98
CONECT   37   38   42   99
CONECT   38   39  100  101
CONECT   39   40   41  102
CONECT   40  103  104  105
CONECT   41  106  107  108
CONECT   42   43   43   44
CONECT   44  109
CONECT   45   46  110
CONECT   46   47   47   48
CONECT   48   49   53  111
CONECT   49   50  112  113
CONECT   50   51   51   52
CONECT   51  114
CONECT   52  115
CONECT   53   54  116
CONECT   54   55   55   56
CONECT   56   57   62  117
CONECT   57   58  118  119
CONECT   58   59  120  121
CONECT   59   60   60   61
CONECT   60  122
CONECT   61  123
CONECT   62   63  124
CONECT   63   64   64
END

HMDB0013033
     RDKit          3D
Oxytocin 1-8
124126  0  0  0  0  0  0  0  0999 V2000
   -8.5435    0.0681   -1.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1837   -0.5743   -1.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3528   -0.5847   -0.2906 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1114   -1.3700    0.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0278   -1.2258   -0.5177 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2266   -0.5739   -1.5343 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2586    0.7649   -1.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3199    1.0207   -3.1852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2292    1.9683   -1.0642 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4140    2.9044   -1.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3085    4.0825   -0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6057    5.1872   -0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4908    6.2791   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1025    6.2032    1.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9921    7.3022    2.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8119    5.0833    1.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9195    4.0003    0.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0368    2.7722   -1.3762 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0549    3.1273   -0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4588    4.2330   -0.5631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6468    2.3088    0.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1683    0.9689    0.7250 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1641    2.1960    0.7222 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8499    1.8074   -1.2540 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3955    0.8038   -1.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4082   -0.0867   -0.0170 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3591    0.2950    1.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6802   -0.7426    1.7830 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9645    1.5257    1.3255 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987    2.7950    0.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3983    3.8379    1.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6553    3.0464    2.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8649    1.6599    2.4895 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2321    1.2555    2.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1208    1.2455    3.0476 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6383    0.8506    0.8525 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9913    0.4399    0.5360 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6055    1.4807   -0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0154    1.1725   -0.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9450    1.0579    0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4875    2.3252   -1.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575   -0.9072   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8488   -1.4850   -0.1819 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0726   -1.5898   -0.4313 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6100   -1.4999   -0.4174 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6545   -2.3288   -0.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9934   -2.9349   -2.0635 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2785   -2.6080   -0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4789   -3.2689    0.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2759   -4.5141    0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8044   -5.6568    1.1035 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5574   -4.4949    0.1963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3974   -3.5692   -1.3227 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7701   -3.6776   -1.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1264   -3.7874   -2.8069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8370   -3.6742   -0.5195 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8601   -5.0418    0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8963   -5.0996    1.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8914   -6.4406    1.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0538   -7.3321    1.5081 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7456   -6.7565    2.9391 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1730   -2.6811   -0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3784    2.4136   -1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2268    1.5007   -1.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3897    0.2206   -2.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5017    0.9764    3.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8987    0.8680    0.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5527    0.4926    1.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9521    1.5780   -1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9839    2.0684    0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9789    0.8430    0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5609    0.3629    1.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5727    2.5166   -1.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9285    3.2577   -1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4491    2.0792   -2.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1764   -1.9642   -1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -1.8476   -0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5025   -3.4761    1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0929   -2.5905    1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3343   -6.5466    1.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8989   -5.1485   -0.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2483   -4.2802   -1.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6696   -2.9313    0.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0950   -5.8476   -0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8866   -5.2823    0.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9269   -4.9268    0.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7109   -4.3426    2.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0102   -8.2717    1.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5392   -7.5078    3.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2724   -4.1816   -2.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Cys-tyr-ile-GLN-asn-cys-pro-leu	HMDB
(2R)-2-({[(2R)-1-[(4S,10S,13S,16S)-19-amino-13-[(2R)-butan-2-yl]-6,9,12,15,18-pentahydroxy-10-[2-(C-hydroxycarbonimidoyl)ethyl]-7-[(C-hydroxycarbonimidoyl)methyl]-16-[(4-hydroxyphenyl)methyl]-1,2-dithia-5,8,11,14,17-pentaazacyclononadeca-5,8,11,14,17-pentaene-4-carbonyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-4-methylpentanoate	Generator

Chemical Formula

C₄₀H₆₀N₁₀O₁₂S₂

Average Molecular Weight

937.094

Monoisotopic Molecular Weight

936.383358814

IUPAC Name

(2R)-2-{[(2R)-1-[(4S,10S,13S,16S)-19-amino-13-[(2R)-butan-2-yl]-10-[2-(C-hydroxycarbonimidoyl)ethyl]-7-[(C-hydroxycarbonimidoyl)methyl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacyclononadecane-4-carbonyl]pyrrolidin-2-yl]formamido}-4-methylpentanoic acid

Traditional Name

(2R)-2-{[(2R)-1-[(4S,10S,13S,16S)-19-amino-13-[(2R)-butan-2-yl]-10-[2-(C-hydroxycarbonimidoyl)ethyl]-7-(C-hydroxycarbonimidoylmethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacyclononadecane-4-carbonyl]pyrrolidin-2-yl]formamido}-4-methylpentanoic acid

CAS Registry Number

Not Available

SMILES

CC[C@@H](C)[C@@H]1NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)C(N)SSC[C@@H](NC(=O)C(CC(O)=N)NC(=O)[C@H](CCC(O)=N)NC1=O)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(C)C)C(O)=O

InChI Identifier

InChI=1S/C40H60N10O12S2/c1-5-20(4)31-37(58)44-23(12-13-29(41)52)33(54)45-25(17-30(42)53)34(55)48-27(39(60)50-14-6-7-28(50)36(57)47-26(40(61)62)15-19(2)3)18-63-64-32(43)38(59)46-24(35(56)49-31)16-21-8-10-22(51)11-9-21/h8-11,19-20,23-28,31-32,51H,5-7,12-18,43H2,1-4H3,(H2,41,52)(H2,42,53)(H,44,58)(H,45,54)(H,46,59)(H,47,57)(H,48,55)(H,49,56)(H,61,62)/t20-,23+,24+,25?,26-,27-,28-,31+,32?/m1/s1

InChI Key

XGKIWGGRSRCBRX-YOKTWZFESA-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
Leucine or derivatives
Macrolactam
Proline or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Fatty amide
Fatty acyl
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Primary carboxylic acid amide
Secondary carboxylic acid amide
Organic disulfide
Carboxamide group
Lactam
Organoheterocyclic compound
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid
Organooxygen compound
Organic oxide
Organic oxygen compound
Organopnictogen compound
Primary aliphatic amine
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

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	0.086 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-8.3	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	-1.3	ChemAxon
pKa (Strongest Basic)	12.79	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	366.62 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	254.35 m³·mol⁻¹	ChemAxon
Polarizability	93.65 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]+	309.086	30932474
DeepCCS	[M-H]-	307.191	30932474
DeepCCS	[M-2H]-	341.13	30932474
DeepCCS	[M+Na]+	315.148	30932474
AllCCS	[M+H]+	292.4	32859911
AllCCS	[M+H-H2O]+	292.9	32859911
AllCCS	[M+NH4]+	291.8	32859911
AllCCS	[M+Na]+	291.7	32859911
AllCCS	[M-H]-	257.8	32859911
AllCCS	[M+Na-2H]-	263.0	32859911
AllCCS	[M+HCOO]-	268.6	32859911

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 - Oxytocin 1-8 10V, Positive-QTOF	splash10-0g4r-0000000129-5a7b9c593ff634eba0c9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxytocin 1-8 20V, Positive-QTOF	splash10-00si-6410009568-06621f5d5dcd117b53dc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxytocin 1-8 40V, Positive-QTOF	splash10-00di-9100001200-73ecbca1c2d738460d9a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxytocin 1-8 10V, Negative-QTOF	splash10-00kr-0000000069-98183983dceca8657c20	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxytocin 1-8 20V, Negative-QTOF	splash10-0036-5420000193-0acb6b84adb8884001f6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxytocin 1-8 40V, Negative-QTOF	splash10-000x-9400000010-a4b40fd2243d982bd797	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxytocin 1-8 10V, Positive-QTOF	splash10-000i-0000000019-cbd2e098fa1595fcccb3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxytocin 1-8 20V, Positive-QTOF	splash10-009i-3100001947-5e098828e68b0381b1a5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxytocin 1-8 40V, Positive-QTOF	splash10-0h90-8400005900-440568d4bbca2c327c2d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxytocin 1-8 10V, Negative-QTOF	splash10-000i-0000000009-da9dc4fb3d99588f0e38	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxytocin 1-8 20V, Negative-QTOF	splash10-00m3-6800000049-11763a942c95da127ad2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxytocin 1-8 40V, Negative-QTOF	splash10-00dl-8400026940-3ad6720f768af0841872	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

FDB029259

KNApSAcK ID

Not Available

Chemspider ID

35032563

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53481590

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

Not Available

Showing metabocard for Oxytocin 1-8 (HMDB0013033)

MOL for HMDB0013033 (Oxytocin 1-8)

3D MOL for HMDB0013033 (Oxytocin 1-8)

3D SDF for HMDB0013033 (Oxytocin 1-8)

3D-SDF for HMDB0013033 (Oxytocin 1-8)

PDB for HMDB0013033 (Oxytocin 1-8)

3D PDB for HMDB0013033 (Oxytocin 1-8)

SMILES for HMDB0013033 (Oxytocin 1-8)

INCHI for HMDB0013033 (Oxytocin 1-8)

Structure for HMDB0013033 (Oxytocin 1-8)

3D Structure for HMDB0013033 (Oxytocin 1-8)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra