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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:16:44 UTC

Update Date

2022-11-23 21:39:02 UTC

HMDB ID

HMDB0256025

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Phe-8-orn-oxytocin

Description

2-({2-[(2-{[2-amino-1-hydroxy-2-(methanethioyl)ethylidene]amino}-1-hydroxy-3-phenylpropylidene)amino]-1-hydroxy-3-methylpentylidene}amino)-N-{1-[(1-{2-[(4-amino-1-{[(C-hydroxycarbonimidoyl)methyl]-C-hydroxycarbonimidoyl}butyl)-C-hydroxycarbonimidoyl]pyrrolidin-1-yl}-1-oxo-3-sulfanylpropan-2-yl)-C-hydroxycarbonimidoyl]-2-(C-hydroxycarbonimidoyl)ethyl}pentanediimidic acid belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Based on a literature review very few articles have been published on 2-({2-[(2-{[2-amino-1-hydroxy-2-(methanethioyl)ethylidene]amino}-1-hydroxy-3-phenylpropylidene)amino]-1-hydroxy-3-methylpentylidene}amino)-N-{1-[(1-{2-[(4-amino-1-{[(C-hydroxycarbonimidoyl)methyl]-C-hydroxycarbonimidoyl}butyl)-C-hydroxycarbonimidoyl]pyrrolidin-1-yl}-1-oxo-3-sulfanylpropan-2-yl)-C-hydroxycarbonimidoyl]-2-(C-hydroxycarbonimidoyl)ethyl}pentanediimidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-phe-8-orn-oxytocin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Phe-8-orn-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

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


  Mrv1652309112118172D          

 68 69  0  0  0  0            999 V2000
   11.8587    6.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605    6.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2550    5.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0476    5.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0568    4.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2642    4.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0660    3.6013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    4.9742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8771    4.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6789    3.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8863    3.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6881    2.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2826    2.3428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4808    6.1182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8955    5.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0937    6.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4992    7.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1029    5.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9047    4.6309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5084    6.0038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2233    5.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8882    8.6154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3315    9.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6037    8.7573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3588    9.9705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584   10.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6857   11.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4134   11.6196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6513    4.0589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4440    4.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6421    5.0886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0476    2.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4532    3.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8311    3.9445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0292    4.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4347    5.3174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8219    4.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4255    6.3470    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.4163    4.4021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  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  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 65 68  1  0  0  0  0
M  END

HMDB0256025
     RDKit          3D
Oxytocin, phe(2)-orn(8)-
133134  0  0  0  0  0  0  0  0999 V2000
   -4.7203   -4.3377    1.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4082   -3.0448    1.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5742   -2.0314    0.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3568   -1.7366    1.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4235   -0.9866    0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3816   -1.4209   -0.7120 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7604   -1.2265   -0.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2631   -0.5945    0.3120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7349   -1.6103   -1.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8289   -3.0681   -1.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2208   -3.8962   -0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3093   -4.5694   -0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7198   -5.2858    1.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0141   -5.3712    1.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9654   -4.6836    0.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5511   -3.9739   -0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0595   -1.0530   -1.4294 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6834   -0.2184   -2.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1401    0.0779   -3.4369 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0297    0.3968   -2.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6377   -0.1169   -0.9245 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8974    0.0227   -3.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3116   -0.1440   -4.5615 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8652    0.3124   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1734    0.8478   -1.2076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9919    1.0694    0.7188 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4465    2.3973    0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8001    3.3175    1.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4303    4.7337    1.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294    5.4902    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722    6.8411    0.0321 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7097    4.9288   -0.4957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0707    2.2489   -0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7109    1.0639   -0.4280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    3.2152   -0.1840 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2691    3.1540   -0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0446    4.3840   -0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4990    5.6353   -0.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0971    6.8655   -0.5927 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4689    5.5595   -1.7296 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0893    2.0192   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6560    1.2643    0.8384 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3856    1.9281   -0.5348 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4288    0.9658   -0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0488    0.3767   -1.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7451   -0.5367   -2.3296 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2614    1.5497    0.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5769    2.0893    1.8482 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6273    1.6226    0.9779 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2839    2.1252    2.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3961    2.9751    1.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6351    2.5922    0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6866    1.3834    0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4072    0.1390    0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9615   -0.6265    1.2488 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5900   -0.1427   -0.3105 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4614   -1.2888   -0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9252   -1.9615   -1.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6920   -3.2375   -1.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1919   -3.7348   -2.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9496   -4.9466   -2.3952 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6705   -0.7488    0.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4457   -0.1221    1.6724 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9604   -0.9162    0.1398 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1327   -0.4184    0.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2322   -1.0215    2.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2315   -1.9368    2.6109 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1613   -0.7337    2.9897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1711   -4.3009    2.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9544   -4.5534    1.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4582   -5.1665    1.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4059   -3.1427    1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5691   -2.6017    2.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1879   -2.7260   -0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8528   -2.7613    1.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5458   -1.2053    1.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5229   -1.3784    2.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1540   -0.6886    1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9689   -1.9485   -1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4161   -1.1154   -2.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8109   -3.4213   -2.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4935   -3.2640   -2.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309112118172D          

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M  END
> <DATABASE_ID>
HMDB0256025

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(N)C=S)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(CS)C(=O)N1CCCC1C(=O)NC(CCCN)C(=O)NCC(N)=O

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

> <FORMULA>
C42H65N13O11S2

> <MOLECULAR_WEIGHT>
992.18

> <EXACT_MASS>
991.436792313

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
100.36112933801071

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[1-({1-[2-({4-amino-1-[(carbamoylmethyl)carbamoyl]butyl}carbamoyl)pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl}carbamoyl)-2-carbamoylethyl]-2-(2-{2-[2-amino-2-(methanethioyl)acetamido]-3-phenylpropanamido}-3-methylpentanamido)pentanediamide

> <ALOGPS_LOGP>
-0.43

> <JCHEM_LOGP>
-5.86475086081566

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
10.928005122067084

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.431330668110474

> <JCHEM_PKA_STRONGEST_BASIC>
10.063260684809915

> <JCHEM_POLAR_SURFACE_AREA>
405.3199999999999

> <JCHEM_REFRACTIVITY>
251.63080000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(1-{[1-(2-{[4-amino-1-(carbamoylmethylcarbamoyl)butyl]carbamoyl}pyrrolidin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]carbamoyl}-2-carbamoylethyl)-2-(2-{2-[2-amino-2-(methanethioyl)acetamido]-3-phenylpropanamido}-3-methylpentanamido)pentanediamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256025
     RDKit          3D
Oxytocin, phe(2)-orn(8)-
133134  0  0  0  0  0  0  0  0999 V2000
   -4.7203   -4.3377    1.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4082   -3.0448    1.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3568   -1.7366    1.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4235   -0.9866    0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3816   -1.4209   -0.7120 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7604   -1.2265   -0.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2631   -0.5945    0.3120 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8289   -3.0681   -1.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3093   -4.5694   -0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7198   -5.2858    1.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0141   -5.3712    1.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9654   -4.6836    0.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5511   -3.9739   -0.4578 C   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                                  
HETATM    1  C   UNK     0      22.136  12.702   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.766  11.207   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.876  10.139   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.356  10.566   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.506   8.644   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.027   8.217   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      20.657   6.722   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      19.917   9.285   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      18.437   8.858   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.067   7.363   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.588   6.936   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.218   5.441   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      17.328   4.373   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      14.738   5.014   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      17.328   9.926   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      17.697  11.421   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      15.848   9.499   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      14.738  10.566   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.108  12.061   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.998  13.129   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      12.519  12.702   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      14.368  14.624   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      13.259  10.139   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      12.889   8.644   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0      12.149  11.207   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.300   9.285   0.000  0.00  0.00           C+0
HETATM   28  S   UNK     0       8.820   8.858   0.000  0.00  0.00           S+0
HETATM   29  C   UNK     0       9.560  11.848   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       9.930  13.343   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0       8.080  11.421   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       7.556   9.973   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.017  10.024   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.590  11.503   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.865  12.367   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.916  13.906   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       8.274  14.631   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0       5.608  14.720   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       5.659  16.259   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.018  16.984   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.325  16.170   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.684  16.896   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      10.991  16.082   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0       4.352  17.072   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       2.994  16.347   0.000  0.00  0.00           O+0
HETATM   46  N   UNK     0       4.403  18.612   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0       3.096  19.425   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.147  20.964   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       1.839  21.778   0.000  0.00  0.00           O+0
HETATM   50  N   UNK     0       4.505  21.690   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0      23.616   7.577   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0      25.095   8.004   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      25.465   9.499   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      26.205   6.936   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      25.835   5.441   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      24.356   5.014   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      23.986   3.519   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      22.506   3.092   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      21.396   4.160   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      21.766   5.655   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      23.246   6.082   0.000  0.00  0.00           C+0
HETATM   62  N   UNK     0      27.685   7.363   0.000  0.00  0.00           N+0
HETATM   63  C   UNK     0      28.055   8.858   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      26.945   9.926   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      29.534   9.285   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      29.904  10.780   0.000  0.00  0.00           C+0
HETATM   67  S   UNK     0      28.794  11.848   0.000  0.00  0.00           S+0
HETATM   68  N   UNK     0      30.644   8.217   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   51                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    9   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   18   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   35                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   31   36                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   39   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51    5   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   62                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   61                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   56                                                       
CONECT   62   54   63                                                       
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66   68                                                  
CONECT   66   65   67                                                       
CONECT   67   66                                                            
CONECT   68   65                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  138    0
END

COMPND    HMDB0256025
HETATM    1  C1  UNL     1      -4.720  -4.338   1.885  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.408  -3.045   1.654  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.574  -2.031   0.849  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.357  -1.737   1.627  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.424  -0.987   0.285  1.00  0.00           C  
HETATM    6  N1  UNL     1      -6.382  -1.421  -0.712  1.00  0.00           N  
HETATM    7  C6  UNL     1      -7.760  -1.227  -0.721  1.00  0.00           C  
HETATM    8  O1  UNL     1      -8.263  -0.595   0.312  1.00  0.00           O  
HETATM    9  C7  UNL     1      -8.735  -1.610  -1.723  1.00  0.00           C  
HETATM   10  C8  UNL     1      -8.829  -3.068  -1.983  1.00  0.00           C  
HETATM   11  C9  UNL     1      -9.221  -3.896  -0.841  1.00  0.00           C  
HETATM   12  C10 UNL     1      -8.309  -4.569  -0.083  1.00  0.00           C  
HETATM   13  C11 UNL     1      -8.720  -5.286   1.018  1.00  0.00           C  
HETATM   14  C12 UNL     1     -10.014  -5.371   1.411  1.00  0.00           C  
HETATM   15  C13 UNL     1     -10.965  -4.684   0.633  1.00  0.00           C  
HETATM   16  C14 UNL     1     -10.551  -3.974  -0.458  1.00  0.00           C  
HETATM   17  N2  UNL     1     -10.059  -1.053  -1.429  1.00  0.00           N  
HETATM   18  C15 UNL     1     -10.683  -0.218  -2.341  1.00  0.00           C  
HETATM   19  O2  UNL     1     -10.140   0.078  -3.437  1.00  0.00           O  
HETATM   20  C16 UNL     1     -12.030   0.397  -2.119  1.00  0.00           C  
HETATM   21  N3  UNL     1     -12.638  -0.117  -0.924  1.00  0.00           N  
HETATM   22  C17 UNL     1     -12.897   0.023  -3.265  1.00  0.00           C  
HETATM   23  S1  UNL     1     -12.312  -0.144  -4.562  1.00  0.00           S  
HETATM   24  C18 UNL     1      -4.865   0.312  -0.083  1.00  0.00           C  
HETATM   25  O3  UNL     1      -5.173   0.848  -1.208  1.00  0.00           O  
HETATM   26  N4  UNL     1      -3.992   1.069   0.719  1.00  0.00           N  
HETATM   27  C19 UNL     1      -3.446   2.397   0.394  1.00  0.00           C  
HETATM   28  C20 UNL     1      -3.800   3.317   1.477  1.00  0.00           C  
HETATM   29  C21 UNL     1      -3.430   4.734   1.466  1.00  0.00           C  
HETATM   30  C22 UNL     1      -3.929   5.490   0.303  1.00  0.00           C  
HETATM   31  N5  UNL     1      -3.572   6.841   0.032  1.00  0.00           N  
HETATM   32  O4  UNL     1      -4.710   4.929  -0.496  1.00  0.00           O  
HETATM   33  C23 UNL     1      -2.071   2.249  -0.069  1.00  0.00           C  
HETATM   34  O5  UNL     1      -1.711   1.064  -0.428  1.00  0.00           O  
HETATM   35  N6  UNL     1      -1.072   3.215  -0.184  1.00  0.00           N  
HETATM   36  C24 UNL     1       0.269   3.154  -0.653  1.00  0.00           C  
HETATM   37  C25 UNL     1       1.045   4.384  -0.353  1.00  0.00           C  
HETATM   38  C26 UNL     1       0.499   5.635  -0.944  1.00  0.00           C  
HETATM   39  N7  UNL     1       1.097   6.866  -0.593  1.00  0.00           N  
HETATM   40  O6  UNL     1      -0.469   5.559  -1.730  1.00  0.00           O  
HETATM   41  C27 UNL     1       1.089   2.019  -0.023  1.00  0.00           C  
HETATM   42  O7  UNL     1       0.656   1.264   0.838  1.00  0.00           O  
HETATM   43  N8  UNL     1       2.386   1.928  -0.535  1.00  0.00           N  
HETATM   44  C28 UNL     1       3.429   0.966  -0.162  1.00  0.00           C  
HETATM   45  C29 UNL     1       4.049   0.377  -1.367  1.00  0.00           C  
HETATM   46  S2  UNL     1       2.745  -0.537  -2.330  1.00  0.00           S  
HETATM   47  C30 UNL     1       4.261   1.550   0.867  1.00  0.00           C  
HETATM   48  O8  UNL     1       3.577   2.089   1.848  1.00  0.00           O  
HETATM   49  N9  UNL     1       5.627   1.623   0.978  1.00  0.00           N  
HETATM   50  C31 UNL     1       6.284   2.125   2.225  1.00  0.00           C  
HETATM   51  C32 UNL     1       7.396   2.975   1.711  1.00  0.00           C  
HETATM   52  C33 UNL     1       7.635   2.592   0.281  1.00  0.00           C  
HETATM   53  C34 UNL     1       6.687   1.383   0.050  1.00  0.00           C  
HETATM   54  C35 UNL     1       7.407   0.139   0.378  1.00  0.00           C  
HETATM   55  O9  UNL     1       6.962  -0.627   1.249  1.00  0.00           O  
HETATM   56  N10 UNL     1       8.590  -0.143  -0.310  1.00  0.00           N  
HETATM   57  C36 UNL     1       9.461  -1.289  -0.158  1.00  0.00           C  
HETATM   58  C37 UNL     1       9.925  -1.961  -1.378  1.00  0.00           C  
HETATM   59  C38 UNL     1      10.692  -3.237  -1.138  1.00  0.00           C  
HETATM   60  C39 UNL     1      11.192  -3.735  -2.504  1.00  0.00           C  
HETATM   61  N11 UNL     1      11.950  -4.947  -2.395  1.00  0.00           N  
HETATM   62  C40 UNL     1      10.671  -0.749   0.600  1.00  0.00           C  
HETATM   63  O10 UNL     1      10.446  -0.122   1.672  1.00  0.00           O  
HETATM   64  N12 UNL     1      11.960  -0.916   0.140  1.00  0.00           N  
HETATM   65  C41 UNL     1      13.133  -0.418   0.862  1.00  0.00           C  
HETATM   66  C42 UNL     1      13.232  -1.022   2.218  1.00  0.00           C  
HETATM   67  N13 UNL     1      12.231  -1.937   2.611  1.00  0.00           N  
HETATM   68  O11 UNL     1      14.161  -0.734   2.990  1.00  0.00           O  
HETATM   69  H1  UNL     1      -4.171  -4.301   2.856  1.00  0.00           H  
HETATM   70  H2  UNL     1      -3.954  -4.553   1.113  1.00  0.00           H  
HETATM   71  H3  UNL     1      -5.458  -5.167   1.956  1.00  0.00           H  
HETATM   72  H4  UNL     1      -6.406  -3.143   1.242  1.00  0.00           H  
HETATM   73  H5  UNL     1      -5.569  -2.602   2.693  1.00  0.00           H  
HETATM   74  H6  UNL     1      -4.188  -2.726  -0.009  1.00  0.00           H  
HETATM   75  H7  UNL     1      -2.853  -2.761   1.828  1.00  0.00           H  
HETATM   76  H8  UNL     1      -2.546  -1.205   1.089  1.00  0.00           H  
HETATM   77  H9  UNL     1      -3.523  -1.378   2.668  1.00  0.00           H  
HETATM   78  H10 UNL     1      -6.154  -0.689   1.169  1.00  0.00           H  
HETATM   79  H11 UNL     1      -5.969  -1.949  -1.520  1.00  0.00           H  
HETATM   80  H12 UNL     1      -8.416  -1.115  -2.687  1.00  0.00           H  
HETATM   81  H13 UNL     1      -7.811  -3.421  -2.320  1.00  0.00           H  
HETATM   82  H14 UNL     1      -9.493  -3.264  -2.872  1.00  0.00           H  
HETATM   83  H15 UNL     1      -7.265  -4.541  -0.379  1.00  0.00           H  
HETATM   84  H16 UNL     1      -7.966  -5.806   1.606  1.00  0.00           H  
HETATM   85  H17 UNL     1     -10.366  -5.915   2.263  1.00  0.00           H  
HETATM   86  H18 UNL     1     -12.016  -4.722   0.917  1.00  0.00           H  
HETATM   87  H19 UNL     1     -11.261  -3.434  -1.094  1.00  0.00           H  
HETATM   88  H20 UNL     1     -10.520  -1.279  -0.526  1.00  0.00           H  
HETATM   89  H21 UNL     1     -11.980   1.481  -2.035  1.00  0.00           H  
HETATM   90  H22 UNL     1     -13.525  -0.596  -1.071  1.00  0.00           H  
HETATM   91  H23 UNL     1     -12.624   0.571  -0.160  1.00  0.00           H  
HETATM   92  H24 UNL     1     -13.969  -0.115  -3.078  1.00  0.00           H  
HETATM   93  H25 UNL     1      -3.717   0.664   1.658  1.00  0.00           H  
HETATM   94  H26 UNL     1      -4.032   2.720  -0.534  1.00  0.00           H  
HETATM   95  H27 UNL     1      -3.580   2.886   2.506  1.00  0.00           H  
HETATM   96  H28 UNL     1      -4.957   3.306   1.513  1.00  0.00           H  
HETATM   97  H29 UNL     1      -4.086   5.195   2.340  1.00  0.00           H  
HETATM   98  H30 UNL     1      -2.447   5.048   1.790  1.00  0.00           H  
HETATM   99  H31 UNL     1      -3.092   7.048  -0.858  1.00  0.00           H  
HETATM  100  H32 UNL     1      -3.775   7.633   0.697  1.00  0.00           H  
HETATM  101  H33 UNL     1      -1.405   4.201   0.128  1.00  0.00           H  
HETATM  102  H34 UNL     1       0.301   2.873  -1.706  1.00  0.00           H  
HETATM  103  H35 UNL     1       1.115   4.470   0.766  1.00  0.00           H  
HETATM  104  H36 UNL     1       2.084   4.296  -0.699  1.00  0.00           H  
HETATM  105  H37 UNL     1       2.087   6.920  -0.233  1.00  0.00           H  
HETATM  106  H38 UNL     1       0.540   7.738  -0.693  1.00  0.00           H  
HETATM  107  H39 UNL     1       2.676   2.618  -1.322  1.00  0.00           H  
HETATM  108  H40 UNL     1       2.802   0.130   0.382  1.00  0.00           H  
HETATM  109  H41 UNL     1       4.480   1.141  -2.057  1.00  0.00           H  
HETATM  110  H42 UNL     1       4.816  -0.366  -1.145  1.00  0.00           H  
HETATM  111  H43 UNL     1       3.091  -0.452  -3.684  1.00  0.00           H  
HETATM  112  H44 UNL     1       6.591   1.292   2.862  1.00  0.00           H  
HETATM  113  H45 UNL     1       5.547   2.753   2.755  1.00  0.00           H  
HETATM  114  H46 UNL     1       7.195   4.058   1.861  1.00  0.00           H  
HETATM  115  H47 UNL     1       8.324   2.714   2.265  1.00  0.00           H  
HETATM  116  H48 UNL     1       7.220   3.399  -0.354  1.00  0.00           H  
HETATM  117  H49 UNL     1       8.662   2.318   0.033  1.00  0.00           H  
HETATM  118  H50 UNL     1       6.390   1.366  -0.988  1.00  0.00           H  
HETATM  119  H51 UNL     1       8.932   0.557  -1.048  1.00  0.00           H  
HETATM  120  H52 UNL     1       8.996  -2.008   0.541  1.00  0.00           H  
HETATM  121  H53 UNL     1       9.111  -2.230  -2.091  1.00  0.00           H  
HETATM  122  H54 UNL     1      10.559  -1.249  -1.994  1.00  0.00           H  
HETATM  123  H55 UNL     1       9.850  -3.989  -0.840  1.00  0.00           H  
HETATM  124  H56 UNL     1      11.404  -3.243  -0.352  1.00  0.00           H  
HETATM  125  H57 UNL     1      11.873  -2.955  -2.911  1.00  0.00           H  
HETATM  126  H58 UNL     1      10.337  -3.803  -3.181  1.00  0.00           H  
HETATM  127  H59 UNL     1      11.598  -5.572  -1.661  1.00  0.00           H  
HETATM  128  H60 UNL     1      12.954  -4.759  -2.375  1.00  0.00           H  
HETATM  129  H61 UNL     1      12.165  -1.359  -0.785  1.00  0.00           H  
HETATM  130  H62 UNL     1      14.033  -0.727   0.310  1.00  0.00           H  
HETATM  131  H63 UNL     1      13.123   0.691   0.898  1.00  0.00           H  
HETATM  132  H64 UNL     1      11.686  -1.773   3.484  1.00  0.00           H  
HETATM  133  H65 UNL     1      12.040  -2.769   2.036  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   24   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   23   92
CONECT   24   25   25   26
CONECT   26   27   93
CONECT   27   28   33   94
CONECT   28   29   95   96
CONECT   29   30   97   98
CONECT   30   31   32   32
CONECT   31   99  100
CONECT   33   34   34   35
CONECT   35   36  101
CONECT   36   37   41  102
CONECT   37   38  103  104
CONECT   38   39   40   40
CONECT   39  105  106
CONECT   41   42   42   43
CONECT   43   44  107
CONECT   44   45   47  108
CONECT   45   46  109  110
CONECT   46  111
CONECT   47   48   48   49
CONECT   49   50   53
CONECT   50   51  112  113
CONECT   51   52  114  115
CONECT   52   53  116  117
CONECT   53   54  118
CONECT   54   55   55   56
CONECT   56   57  119
CONECT   57   58   62  120
CONECT   58   59  121  122
CONECT   59   60  123  124
CONECT   60   61  125  126
CONECT   61  127  128
CONECT   62   63   63   64
CONECT   64   65  129
CONECT   65   66  130  131
CONECT   66   67   68   68
CONECT   67  132  133
END

HMDB0256025
     RDKit          3D
Oxytocin, phe(2)-orn(8)-
133134  0  0  0  0  0  0  0  0999 V2000
   -4.7203   -4.3377    1.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4082   -3.0448    1.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5742   -2.0314    0.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3568   -1.7366    1.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4235   -0.9866    0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3816   -1.4209   -0.7120 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7604   -1.2265   -0.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2631   -0.5945    0.3120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7349   -1.6103   -1.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8289   -3.0681   -1.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2208   -3.8962   -0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3093   -4.5694   -0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7198   -5.2858    1.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0141   -5.3712    1.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9654   -4.6836    0.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5511   -3.9739   -0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0595   -1.0530   -1.4294 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6834   -0.2184   -2.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1401    0.0779   -3.4369 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0297    0.3968   -2.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6377   -0.1169   -0.9245 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8974    0.0227   -3.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3116   -0.1440   -4.5615 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8652    0.3124   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1734    0.8478   -1.2076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9919    1.0694    0.7188 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4465    2.3973    0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8001    3.3175    1.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4303    4.7337    1.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294    5.4902    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722    6.8411    0.0321 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7097    4.9288   -0.4957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0707    2.2489   -0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7109    1.0639   -0.4280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    3.2152   -0.1840 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2691    3.1540   -0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0446    4.3840   -0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4990    5.6353   -0.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0971    6.8655   -0.5927 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4689    5.5595   -1.7296 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0893    2.0192   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6560    1.2643    0.8384 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3856    1.9281   -0.5348 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4288    0.9658   -0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0488    0.3767   -1.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7451   -0.5367   -2.3296 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2614    1.5497    0.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5769    2.0893    1.8482 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6273    1.6226    0.9779 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2839    2.1252    2.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3961    2.9751    1.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6351    2.5922    0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6866    1.3834    0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4072    0.1390    0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9615   -0.6265    1.2488 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5900   -0.1427   -0.3105 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4614   -1.2888   -0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9252   -1.9615   -1.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6920   -3.2375   -1.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1919   -3.7348   -2.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9496   -4.9466   -2.3952 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6705   -0.7488    0.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4457   -0.1221    1.6724 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9604   -0.9162    0.1398 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1327   -0.4184    0.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2322   -1.0215    2.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2315   -1.9368    2.6109 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1613   -0.7337    2.9897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1711   -4.3009    2.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9544   -4.5534    1.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4582   -5.1665    1.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4059   -3.1427    1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5691   -2.6017    2.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7165    0.6638    1.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0322    2.7197   -0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9573    3.3055    1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0863    5.1951    2.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4470    5.0477    1.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0921    7.0479   -0.8576 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
2-({2-[(2-{[2-amino-1-hydroxy-2-(methanethioyl)ethylidene]amino}-1-hydroxy-3-phenylpropylidene)amino]-1-hydroxy-3-methylpentylidene}amino)-N-{1-[(1-{2-[(4-amino-1-{[(C-hydroxycarbonimidoyl)methyl]-C-hydroxycarbonimidoyl}butyl)-C-hydroxycarbonimidoyl]pyrrolidin-1-yl}-1-oxo-3-sulfanylpropan-2-yl)-C-hydroxycarbonimidoyl]-2-(C-hydroxycarbonimidoyl)ethyl}pentanediimidate	Generator
2-({2-[(2-{[2-amino-1-hydroxy-2-(methanethioyl)ethylidene]amino}-1-hydroxy-3-phenylpropylidene)amino]-1-hydroxy-3-methylpentylidene}amino)-N-{1-[(1-{2-[(4-amino-1-{[(C-hydroxycarbonimidoyl)methyl]-C-hydroxycarbonimidoyl}butyl)-C-hydroxycarbonimidoyl]pyrrolidin-1-yl}-1-oxo-3-sulphanylpropan-2-yl)-C-hydroxycarbonimidoyl]-2-(C-hydroxycarbonimidoyl)ethyl}pentanediimidate	Generator
2-({2-[(2-{[2-amino-1-hydroxy-2-(methanethioyl)ethylidene]amino}-1-hydroxy-3-phenylpropylidene)amino]-1-hydroxy-3-methylpentylidene}amino)-N-{1-[(1-{2-[(4-amino-1-{[(C-hydroxycarbonimidoyl)methyl]-C-hydroxycarbonimidoyl}butyl)-C-hydroxycarbonimidoyl]pyrrolidin-1-yl}-1-oxo-3-sulphanylpropan-2-yl)-C-hydroxycarbonimidoyl]-2-(C-hydroxycarbonimidoyl)ethyl}pentanediimidic acid	Generator

Chemical Formula

C₄₂H₆₅N₁₃O₁₁S₂

Average Molecular Weight

992.18

Monoisotopic Molecular Weight

991.436792313

IUPAC Name

N-[1-({1-[2-({4-amino-1-[(carbamoylmethyl)carbamoyl]butyl}carbamoyl)pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl}carbamoyl)-2-carbamoylethyl]-2-(2-{2-[2-amino-2-(methanethioyl)acetamido]-3-phenylpropanamido}-3-methylpentanamido)pentanediamide

Traditional Name

N-(1-{[1-(2-{[4-amino-1-(carbamoylmethylcarbamoyl)butyl]carbamoyl}pyrrolidin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]carbamoyl}-2-carbamoylethyl)-2-(2-{2-[2-amino-2-(methanethioyl)acetamido]-3-phenylpropanamido}-3-methylpentanamido)pentanediamide

CAS Registry Number

Not Available

SMILES

CCC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(N)C=S)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(CS)C(=O)N1CCCC1C(=O)NC(CCCN)C(=O)NCC(N)=O

InChI Identifier

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

BSYJBXQZRHPHRD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Amphetamine or derivatives
N-acylpyrrolidine
Benzenoid
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Pyrrolidine
Carboxamide group
Amino acid or derivatives
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Thioaldehyde
Alkylthiol
Carboximidic acid
Carboximidic acid derivative
Azacycle
Organic nitrogen compound
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Carbonyl group
Primary amine
Thiocarbonyl group
Hydrocarbon derivative
Amine
Organic oxide
Organic oxygen compound
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)

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	-0.43	ALOGPS
logP	-5.9	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	9.43	ChemAxon
pKa (Strongest Basic)	10.06	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	405.32 Å²	ChemAxon
Rotatable Bond Count	30	ChemAxon
Refractivity	251.63 m³·mol⁻¹	ChemAxon
Polarizability	100.36 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	305.374	30932474
DeepCCS	[M-H]-	303.389	30932474
DeepCCS	[M-2H]-	337.422	30932474
DeepCCS	[M+Na]+	311.568	30932474
AllCCS	[M+H]+	299.2	32859911
AllCCS	[M+H-H2O]+	300.0	32859911
AllCCS	[M+NH4]+	298.5	32859911
AllCCS	[M+Na]+	298.2	32859911
AllCCS	[M-H]-	302.0	32859911
AllCCS	[M+Na-2H]-	307.1	32859911
AllCCS	[M+HCOO]-	312.6	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 2-Phe-8-orn-oxytocin (HMDB0256025)

MOL for HMDB0256025 (2-Phe-8-orn-oxytocin)

3D MOL for HMDB0256025 (2-Phe-8-orn-oxytocin)

3D SDF for HMDB0256025 (2-Phe-8-orn-oxytocin)

3D-SDF for HMDB0256025 (2-Phe-8-orn-oxytocin)

PDB for HMDB0256025 (2-Phe-8-orn-oxytocin)

3D PDB for HMDB0256025 (2-Phe-8-orn-oxytocin)

SMILES for HMDB0256025 (2-Phe-8-orn-oxytocin)

INCHI for HMDB0256025 (2-Phe-8-orn-oxytocin)

Structure for HMDB0256025 (2-Phe-8-orn-oxytocin)

3D Structure for HMDB0256025 (2-Phe-8-orn-oxytocin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

NMR Spectra