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Showing metabocard for Glypressin;Gly Gly Gly 8 Lys vasopressin (HMDB0252747)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 10:45:47 UTC
Update Date2021-09-26 23:05:33 UTC
HMDB IDHMDB0252747
Secondary Accession NumbersNone
Metabolite Identification
Common NameGlypressin;Gly Gly Gly 8 Lys vasopressin
DescriptionGlypressin;Gly Gly Gly 8 Lys vasopressin, also known as terlipressin or tri-gly-8-lys- vasopressin, belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Based on a literature review very few articles have been published on Glypressin;Gly Gly Gly 8 Lys vasopressin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Glypressin;gly gly gly 8 lys vasopressin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Glypressin;Gly Gly Gly 8 Lys vasopressin 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0252747 (Glypressin;Gly Gly Gly 8 Lys vasopressin)

  Mrv1652309112112462D          

 85 88  0  0  0  0            999 V2000
   -2.7772    1.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0321    0.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3647   -0.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6973    0.2817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9522    1.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9126    0.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7411   -0.7802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2996    0.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0842    0.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2557    1.6407    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6426    2.1927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1420    1.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7551    2.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5397    2.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7113    1.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1528    2.7869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9374    2.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5505    3.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3790    3.8910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3352    2.8290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5067    2.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8936    1.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1090    1.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0651    0.6631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4520    0.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0252747 (Glypressin;Gly Gly Gly 8 Lys vasopressin)

HMDB0252893
     RDKit          3D
glypressin
159162  0  0  0  0  0  0  0  0999 V2000
   12.7613   -1.7309    0.7138 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5829   -0.4106    1.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5469    0.3970    0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2780   -0.3854    0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0941    0.0792   -0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4672    1.3936    0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2934    1.4451   -0.7722 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9803    1.4627   -0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7234    1.4358    0.9124 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8706    1.5138   -1.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8811    2.8208   -2.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6943    3.5701   -1.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7222    2.4219   -1.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5621    1.3632   -0.6864 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2143    0.2928    0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0920   -0.5440    0.4892 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8734    0.1512    0.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7552    1.3428    1.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1040    2.0087    1.6705 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0753    0.7629    0.4213 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2669    1.6045   -1.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6801    2.1723   -1.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2017    2.4887    0.0105 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3812    3.8363    0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0856    4.8052   -0.3617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9197    4.1928    1.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9886    5.6115    1.9168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7814    6.3865    1.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7753   -0.4302   -0.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8705    0.0475    0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1804    0.2161   -0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4904    1.4488   -0.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6962    1.6406   -1.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6312    0.6313   -1.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8444    0.8616   -2.4103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -0.5878   -1.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0908   -0.8015   -0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0695   -1.7812   -1.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1185   -1.8229   -2.5494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2935   -2.9716   -0.5895 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4726   -3.7303    0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3241   -4.3704    1.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3425   -5.2984    0.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9965   -6.6158    0.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9239   -7.5375    0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2018   -7.1606   -0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5674   -5.8551    0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6419   -4.9446    0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3386   -2.9902    0.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7259   -2.2447    1.8967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9914   -3.0265    0.5379 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0496   -4.1242    0.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6878   -5.4708    0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5809   -6.5222    0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2196   -7.8466    0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4856   -9.0634    0.4311 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4490   -7.9496    0.1505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1108   -3.9154   -0.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4543   -4.5216   -1.6168 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0644   -3.1453   -0.5368 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2255   -3.2280    0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5777   -4.6332    0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8438   -5.5381   -0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7154   -5.0451   -1.5719 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2573   -2.3069    1.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9021   -2.7676    2.4691 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6976   -1.0426    1.5773 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3206    2.5450   -0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4954    2.7858   -1.4371 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9568    3.4096    0.7070 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7690    4.5177    0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3141    5.2539    1.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1379    6.3695    1.1901 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0647    4.9149    2.6460 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1210   -2.4000    1.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5915   -1.6613   -0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1249   -0.5395    2.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5546    0.0895    1.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5191    1.3754    0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9556    0.5084   -0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4875   -1.4483    0.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0377   -0.5597    1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3109   -0.7563   -0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1472    1.4777    1.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6613    2.6812   -3.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8328    3.3862   -1.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8973    0.9067    2.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5743    2.0574    1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8188   -0.4830   -0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9791    7.2507    1.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0252747 (Glypressin;Gly Gly Gly 8 Lys vasopressin)

  Mrv1652309112112462D          

 85 88  0  0  0  0            999 V2000
   -2.7772    1.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0321    0.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3647   -0.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6973    0.2817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9522    1.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9126    0.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7411   -0.7802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2996    0.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0842    0.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2557    1.6407    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6426    2.1927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1420    1.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7551    2.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5397    2.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7113    1.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1528    2.7869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9374    2.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5505    3.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3790    3.8910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3352    2.8290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5067    2.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8936    1.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1090    1.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0651    0.6631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4520    0.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4959    1.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543   -0.1861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2697    0.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6566   -0.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8281   -1.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1280   -0.2282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4412   -0.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2258   -0.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8389   -0.4410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3974   -1.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6236   -0.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4082   -0.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5797   -1.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9666   -2.3099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3643   -2.0128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2913    1.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9044    2.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7329    3.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3460    3.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1306    3.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3021    2.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6890    2.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0237    3.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3562    3.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6026    3.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9351    3.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0214    4.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7750    5.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4425    4.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3539    5.2921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1420    3.0418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3135    3.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7985    4.5162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2996    4.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1280    5.2078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7411    5.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5257    5.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5696    6.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0112    7.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2265    8.1807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6243    8.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4527    9.2848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3647   -1.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6502   -1.4408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0792   -1.4408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0792   -2.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7936   -2.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7936   -3.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5081   -3.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5081   -4.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2226   -5.1533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3647   -2.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6502   -2.2658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3647   -3.5033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6502   -3.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6502   -4.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3647   -5.1533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9358   -5.1533    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
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  8 32  1  0  0  0  0
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 83 84  2  0  0  0  0
 83 85  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252747

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C52H74N16O15S2/c53-17-5-4-9-31(45(76)60-23-41(57)72)63-51(82)38-10-6-18-68(38)52(83)37-27-85-84-26-36(61-44(75)25-59-43(74)24-58-42(73)22-54)50(81)65-34(20-29-11-13-30(69)14-12-29)48(79)64-33(19-28-7-2-1-3-8-28)47(78)62-32(15-16-39(55)70)46(77)66-35(21-40(56)71)49(80)67-37/h1-3,7-8,11-14,31-38,69H,4-6,9-10,15-27,53-54H2,(H2,55,70)(H2,56,71)(H2,57,72)(H,58,73)(H,59,74)(H,60,76)(H,61,75)(H,62,78)(H,63,82)(H,64,79)(H,65,81)(H,66,77)(H,67,80)

> <INCHI_KEY>
BENFXAYNYRLAIU-UHFFFAOYSA-N

> <FORMULA>
C52H74N16O15S2

> <MOLECULAR_WEIGHT>
1227.38

> <EXACT_MASS>
1226.496098095

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
159

> <JCHEM_AVERAGE_POLARIZABILITY>
121.19573638674986

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.62

> <JCHEM_LOGP>
-10.092697149141001

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
11.385296348271687

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.428936166184936

> <JCHEM_PKA_STRONGEST_BASIC>
10.255705469539802

> <JCHEM_POLAR_SURFACE_AREA>
512.8499999999998

> <JCHEM_REFRACTIVITY>
305.18290000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.67e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0252747 (Glypressin;Gly Gly Gly 8 Lys vasopressin)

HMDB0252893
     RDKit          3D
glypressin
159162  0  0  0  0  0  0  0  0999 V2000
   12.7613   -1.7309    0.7138 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5829   -0.4106    1.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5469    0.3970    0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2780   -0.3854    0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0941    0.0792   -0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4672    1.3936    0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2934    1.4451   -0.7722 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9803    1.4627   -0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7234    1.4358    0.9124 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8706    1.5138   -1.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8811    2.8208   -2.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6943    3.5701   -1.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7222    2.4219   -1.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5621    1.3632   -0.6864 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2143    0.2928    0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0920   -0.5440    0.4892 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8734    0.1512    0.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7552    1.3428    1.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1040    2.0087    1.6705 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0753    0.7629    0.4213 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2669    1.6045   -1.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6801    2.1723   -1.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2017    2.4887    0.0105 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3812    3.8363    0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0856    4.8052   -0.3617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9197    4.1928    1.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9886    5.6115    1.9168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7814    6.3865    1.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4380    5.8725    0.1073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8083    7.8718    1.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6571    8.4996    0.3016 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0288    8.1522    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4834    7.2896    0.9989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9069    8.8031   -0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2419    8.2861   -0.6896 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5429    1.3201   -2.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1922    1.2786   -3.3590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6643    0.5713   -1.7541 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7753   -0.4302   -0.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8705    0.0475    0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1804    0.2161   -0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4904    1.4488   -0.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6962    1.6406   -1.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6312    0.6313   -1.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8444    0.8616   -2.4103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -0.5878   -1.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0908   -0.8015   -0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0695   -1.7812   -1.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1185   -1.8229   -2.5494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2935   -2.9716   -0.5895 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4726   -3.7303    0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3241   -4.3704    1.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3425   -5.2984    0.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9965   -6.6158    0.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9239   -7.5375    0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2018   -7.1606   -0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5674   -5.8551    0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6419   -4.9446    0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3386   -2.9902    0.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7259   -2.2447    1.8967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9914   -3.0265    0.5379 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0496   -4.1242    0.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6878   -5.4708    0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5809   -6.5222    0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2196   -7.8466    0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4856   -9.0634    0.4311 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4490   -7.9496    0.1505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1108   -3.9154   -0.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4543   -4.5216   -1.6168 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0644   -3.1453   -0.5368 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2255   -3.2280    0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5777   -4.6332    0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8438   -5.5381   -0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2249   -6.8913   -0.2367 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7154   -5.0451   -1.5719 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2573   -2.3069    1.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9021   -2.7676    2.4691 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6976   -1.0426    1.5773 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3206    2.5450   -0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4954    2.7858   -1.4371 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9568    3.4096    0.7070 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7690    4.5177    0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3141    5.2539    1.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1379    6.3695    1.1901 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0647    4.9149    2.6460 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1210   -2.4000    1.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5915   -1.6613   -0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1249   -0.5395    2.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5546    0.0895    1.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5191    1.3754    0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9556    0.5084   -0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4875   -1.4483    0.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0377   -0.5597    1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2893    0.0555   -1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3109   -0.7563   -0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1472    1.4777    1.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5100    1.4661   -1.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0336    0.7149   -2.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6613    2.6812   -3.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8328    3.3862   -1.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2637    4.3024   -2.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9519    4.1026   -0.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9955    2.8303   -0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2935    2.1513   -2.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8188   -0.4830   -0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0194   -0.7586    0.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7809    2.2941   -0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9367    2.6195   -2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8256    0.6830   -3.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0176   -1.4006   -1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8721   -3.5917    1.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6308   -8.5664    0.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9286   -7.8704   -0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5886   -5.5835   -0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9895   -3.9450    0.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6004   -2.1149    0.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5056   -4.1437    1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0160   -5.5754   -0.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4420   -5.7352    1.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0867   -6.3743   -0.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0826   -6.4665    1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3907   -9.0953    0.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178   -9.9317   -0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0971   -2.3705   -1.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1530   -2.9338   -0.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5432   -4.5598    1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8566   -5.0944    1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7327   -7.2458    0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9866   -7.5669   -0.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0079   -0.9401    2.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8268    3.2298    1.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2365    5.1830   -0.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6720    4.0916   -0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8823    6.3009    0.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9791    7.2507    1.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0252747 (Glypressin;Gly Gly Gly 8 Lys vasopressin)

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      -5.184   1.990   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.660   0.526   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.414  -0.379   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -3.168   0.526   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -3.644   1.990   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.704   0.050   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.383  -1.456   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.559   1.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.024   1.556   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0      -2.344   3.063   0.000  0.00  0.00           S+0
HETATM   11  S   UNK     0      -1.200   4.093   0.000  0.00  0.00           S+0
HETATM   12  C   UNK     0       0.265   3.617   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.410   4.648   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.874   4.172   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.194   2.665   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0       4.019   5.202   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       5.483   4.726   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.628   5.757   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.307   7.263   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0       8.092   5.281   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       8.412   3.775   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.268   2.744   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.803   3.220   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0       7.588   1.238   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       6.444   0.207   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.979   0.683   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.659   2.189   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0       3.835  -0.347   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       2.370   0.129   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.226  -0.902   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.546  -2.408   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0      -0.239  -0.426   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       2.690  -1.378   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.155  -1.854   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.299  -0.823   0.000  0.00  0.00           O+0
HETATM   36  N   UNK     0       4.475  -3.360   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       6.764  -1.299   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.229  -1.775   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.549  -3.281   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       7.404  -4.312   0.000  0.00  0.00           O+0
HETATM   41  N   UNK     0      10.013  -3.757   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0       9.877   3.299   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.022   4.329   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.701   5.835   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.846   6.866   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.310   6.390   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.631   4.884   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.486   3.853   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.644   6.258   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.398   7.163   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.991   6.537   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.746   7.442   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       1.907   8.973   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       3.313   9.600   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       4.559   8.695   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       0.661   9.879   0.000  0.00  0.00           O+0
HETATM   57  N   UNK     0       0.265   5.678   0.000  0.00  0.00           N+0
HETATM   58  C   UNK     0       0.585   7.184   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       1.490   8.430   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -0.559   8.215   0.000  0.00  0.00           C+0
HETATM   61  N   UNK     0      -0.239   9.721   0.000  0.00  0.00           N+0
HETATM   62  C   UNK     0      -1.383  10.752   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -2.848  10.276   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      -1.063  12.258   0.000  0.00  0.00           C+0
HETATM   65  N   UNK     0      -2.208  13.288   0.000  0.00  0.00           N+0
HETATM   66  C   UNK     0      -1.887  14.795   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      -0.423  15.271   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      -3.032  15.825   0.000  0.00  0.00           C+0
HETATM   69  N   UNK     0      -2.712  17.332   0.000  0.00  0.00           N+0
HETATM   70  C   UNK     0      -4.414  -1.919   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      -3.080  -2.689   0.000  0.00  0.00           O+0
HETATM   72  N   UNK     0      -5.748  -2.689   0.000  0.00  0.00           N+0
HETATM   73  C   UNK     0      -5.748  -4.229   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -7.081  -4.999   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      -7.081  -6.539   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      -8.415  -7.309   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      -8.415  -8.849   0.000  0.00  0.00           C+0
HETATM   78  N   UNK     0      -9.749  -9.619   0.000  0.00  0.00           N+0
HETATM   79  C   UNK     0      -4.414  -4.999   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0      -3.080  -4.229   0.000  0.00  0.00           O+0
HETATM   81  N   UNK     0      -4.414  -6.539   0.000  0.00  0.00           N+0
HETATM   82  C   UNK     0      -3.080  -7.309   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      -3.080  -8.849   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0      -4.414  -9.619   0.000  0.00  0.00           O+0
HETATM   85  N   UNK     0      -1.747  -9.619   0.000  0.00  0.00           N+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   70                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   32                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   57                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   49                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   42                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   37                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   33                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30    8                                                       
CONECT   33   29   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   25   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   21   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   43                                                       
CONECT   49   17   50                                                       
CONECT   50   49   51   55                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   56                                                  
CONECT   54   53   55                                                       
CONECT   55   54   50                                                       
CONECT   56   53                                                            
CONECT   57   13   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   69                                                       
CONECT   69   68                                                            
CONECT   70    3   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70   73                                                       
CONECT   73   72   74   79                                                  
CONECT   74   73   75                                                       
CONECT   75   74   76                                                       
CONECT   76   75   77                                                       
CONECT   77   76   78                                                       
CONECT   78   77                                                            
CONECT   79   73   80   81                                                  
CONECT   80   79                                                            
CONECT   81   79   82                                                       
CONECT   82   81   83                                                       
CONECT   83   82   84   85                                                  
CONECT   84   83                                                            
CONECT   85   83                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  176    0
END
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3D PDB for HMDB0252747 (Glypressin;Gly Gly Gly 8 Lys vasopressin)

COMPND    HMDB0252747
HETATM    1  N1  UNL     1      13.086   2.487  -1.792  1.00  0.00           N  
HETATM    2  C1  UNL     1      12.157   3.351  -1.076  1.00  0.00           C  
HETATM    3  C2  UNL     1      10.750   2.764  -1.280  1.00  0.00           C  
HETATM    4  C3  UNL     1      10.742   1.348  -0.717  1.00  0.00           C  
HETATM    5  C4  UNL     1       9.452   0.662  -0.866  1.00  0.00           C  
HETATM    6  C5  UNL     1       8.243   1.277  -0.206  1.00  0.00           C  
HETATM    7  N2  UNL     1       7.135   0.359  -0.569  1.00  0.00           N  
HETATM    8  C6  UNL     1       5.967   0.783  -1.248  1.00  0.00           C  
HETATM    9  O1  UNL     1       5.796   1.958  -1.555  1.00  0.00           O  
HETATM   10  C7  UNL     1       4.935  -0.245  -1.601  1.00  0.00           C  
HETATM   11  C8  UNL     1       5.667  -1.122  -2.663  1.00  0.00           C  
HETATM   12  C9  UNL     1       5.581  -0.218  -3.883  1.00  0.00           C  
HETATM   13  C10 UNL     1       4.476   0.776  -3.642  1.00  0.00           C  
HETATM   14  N3  UNL     1       3.879   0.323  -2.367  1.00  0.00           N  
HETATM   15  C11 UNL     1       2.513   0.412  -2.083  1.00  0.00           C  
HETATM   16  O2  UNL     1       1.734   0.924  -2.926  1.00  0.00           O  
HETATM   17  C12 UNL     1       1.964  -0.107  -0.789  1.00  0.00           C  
HETATM   18  C13 UNL     1       1.567   1.183  -0.021  1.00  0.00           C  
HETATM   19  S1  UNL     1       0.452   0.809   1.350  1.00  0.00           S  
HETATM   20  S2  UNL     1      -1.598   1.066   0.862  1.00  0.00           S  
HETATM   21  C14 UNL     1      -1.741   2.452  -0.267  1.00  0.00           C  
HETATM   22  C15 UNL     1      -2.919   2.356  -1.184  1.00  0.00           C  
HETATM   23  N4  UNL     1      -3.179   3.781  -1.553  1.00  0.00           N  
HETATM   24  C16 UNL     1      -3.224   4.278  -2.839  1.00  0.00           C  
HETATM   25  O3  UNL     1      -3.050   3.521  -3.828  1.00  0.00           O  
HETATM   26  C17 UNL     1      -3.472   5.712  -3.123  1.00  0.00           C  
HETATM   27  N5  UNL     1      -3.684   6.527  -1.968  1.00  0.00           N  
HETATM   28  C18 UNL     1      -4.747   6.419  -1.049  1.00  0.00           C  
HETATM   29  O4  UNL     1      -5.630   5.554  -1.223  1.00  0.00           O  
HETATM   30  C19 UNL     1      -4.828   7.317   0.117  1.00  0.00           C  
HETATM   31  N6  UNL     1      -5.985   7.071   0.950  1.00  0.00           N  
HETATM   32  C20 UNL     1      -6.151   7.859   2.118  1.00  0.00           C  
HETATM   33  O5  UNL     1      -5.300   8.728   2.395  1.00  0.00           O  
HETATM   34  C21 UNL     1      -7.288   7.697   3.031  1.00  0.00           C  
HETATM   35  N7  UNL     1      -8.201   6.664   2.561  1.00  0.00           N  
HETATM   36  C22 UNL     1      -4.129   1.742  -0.640  1.00  0.00           C  
HETATM   37  O6  UNL     1      -5.162   2.561  -0.607  1.00  0.00           O  
HETATM   38  N8  UNL     1      -4.413   0.489  -0.158  1.00  0.00           N  
HETATM   39  C23 UNL     1      -4.109  -0.848  -0.539  1.00  0.00           C  
HETATM   40  C24 UNL     1      -3.900  -1.037  -1.995  1.00  0.00           C  
HETATM   41  C25 UNL     1      -5.020  -0.774  -2.912  1.00  0.00           C  
HETATM   42  C26 UNL     1      -5.252   0.441  -3.497  1.00  0.00           C  
HETATM   43  C27 UNL     1      -6.312   0.614  -4.364  1.00  0.00           C  
HETATM   44  C28 UNL     1      -7.186  -0.402  -4.689  1.00  0.00           C  
HETATM   45  O7  UNL     1      -8.256  -0.255  -5.553  1.00  0.00           O  
HETATM   46  C29 UNL     1      -6.936  -1.629  -4.087  1.00  0.00           C  
HETATM   47  C30 UNL     1      -5.903  -1.821  -3.234  1.00  0.00           C  
HETATM   48  C31 UNL     1      -5.263  -1.736  -0.056  1.00  0.00           C  
HETATM   49  O8  UNL     1      -6.373  -1.399  -0.579  1.00  0.00           O  
HETATM   50  N9  UNL     1      -5.187  -2.782   0.828  1.00  0.00           N  
HETATM   51  C32 UNL     1      -4.570  -2.849   2.146  1.00  0.00           C  
HETATM   52  C33 UNL     1      -5.444  -3.653   3.053  1.00  0.00           C  
HETATM   53  C34 UNL     1      -4.957  -3.821   4.428  1.00  0.00           C  
HETATM   54  C35 UNL     1      -4.169  -4.923   4.721  1.00  0.00           C  
HETATM   55  C36 UNL     1      -3.685  -5.139   6.020  1.00  0.00           C  
HETATM   56  C37 UNL     1      -3.999  -4.241   7.019  1.00  0.00           C  
HETATM   57  C38 UNL     1      -4.787  -3.152   6.698  1.00  0.00           C  
HETATM   58  C39 UNL     1      -5.256  -2.952   5.420  1.00  0.00           C  
HETATM   59  C40 UNL     1      -3.133  -3.105   2.177  1.00  0.00           C  
HETATM   60  O9  UNL     1      -2.665  -2.694   3.340  1.00  0.00           O  
HETATM   61  N10 UNL     1      -2.197  -3.641   1.328  1.00  0.00           N  
HETATM   62  C41 UNL     1      -1.692  -4.895   0.920  1.00  0.00           C  
HETATM   63  C42 UNL     1      -2.395  -6.151   1.213  1.00  0.00           C  
HETATM   64  C43 UNL     1      -3.752  -6.366   0.633  1.00  0.00           C  
HETATM   65  C44 UNL     1      -4.301  -7.708   1.016  1.00  0.00           C  
HETATM   66  N11 UNL     1      -5.265  -8.394   0.284  1.00  0.00           N  
HETATM   67  O10 UNL     1      -3.830  -8.219   2.084  1.00  0.00           O  
HETATM   68  C45 UNL     1      -1.394  -4.930  -0.568  1.00  0.00           C  
HETATM   69  O11 UNL     1      -1.720  -6.012  -1.222  1.00  0.00           O  
HETATM   70  N12 UNL     1      -0.811  -3.952  -1.352  1.00  0.00           N  
HETATM   71  C46 UNL     1       0.569  -3.445  -1.331  1.00  0.00           C  
HETATM   72  C47 UNL     1       1.261  -3.786  -0.071  1.00  0.00           C  
HETATM   73  C48 UNL     1       2.689  -3.376  -0.095  1.00  0.00           C  
HETATM   74  N13 UNL     1       3.381  -3.352   1.143  1.00  0.00           N  
HETATM   75  O12 UNL     1       3.259  -3.060  -1.179  1.00  0.00           O  
HETATM   76  C49 UNL     1       0.401  -2.001  -1.642  1.00  0.00           C  
HETATM   77  O13 UNL     1      -0.225  -1.906  -2.797  1.00  0.00           O  
HETATM   78  N14 UNL     1       0.732  -0.825  -1.017  1.00  0.00           N  
HETATM   79  C50 UNL     1       8.354   1.343   1.256  1.00  0.00           C  
HETATM   80  O14 UNL     1       7.569   0.614   1.964  1.00  0.00           O  
HETATM   81  N15 UNL     1       9.251   2.147   1.989  1.00  0.00           N  
HETATM   82  C51 UNL     1       9.294   2.147   3.439  1.00  0.00           C  
HETATM   83  C52 UNL     1       8.011   2.560   4.050  1.00  0.00           C  
HETATM   84  N16 UNL     1       6.857   2.909   3.280  1.00  0.00           N  
HETATM   85  O15 UNL     1       7.950   2.601   5.314  1.00  0.00           O  
HETATM   86  H1  UNL     1      13.461   1.776  -1.147  1.00  0.00           H  
HETATM   87  H2  UNL     1      13.835   3.074  -2.208  1.00  0.00           H  
HETATM   88  H3  UNL     1      12.412   3.404  -0.022  1.00  0.00           H  
HETATM   89  H4  UNL     1      12.193   4.340  -1.528  1.00  0.00           H  
HETATM   90  H5  UNL     1      10.554   2.776  -2.361  1.00  0.00           H  
HETATM   91  H6  UNL     1       9.978   3.356  -0.781  1.00  0.00           H  
HETATM   92  H7  UNL     1      11.496   0.783  -1.367  1.00  0.00           H  
HETATM   93  H8  UNL     1      11.148   1.281   0.300  1.00  0.00           H  
HETATM   94  H9  UNL     1       9.562  -0.387  -0.452  1.00  0.00           H  
HETATM   95  H10 UNL     1       9.208   0.477  -1.959  1.00  0.00           H  
HETATM   96  H11 UNL     1       8.038   2.274  -0.619  1.00  0.00           H  
HETATM   97  H12 UNL     1       7.278  -0.636  -0.279  1.00  0.00           H  
HETATM   98  H13 UNL     1       4.658  -0.833  -0.736  1.00  0.00           H  
HETATM   99  H14 UNL     1       6.677  -1.320  -2.337  1.00  0.00           H  
HETATM  100  H15 UNL     1       5.130  -2.040  -2.875  1.00  0.00           H  
HETATM  101  H16 UNL     1       5.311  -0.809  -4.794  1.00  0.00           H  
HETATM  102  H17 UNL     1       6.544   0.299  -4.056  1.00  0.00           H  
HETATM  103  H18 UNL     1       3.716   0.750  -4.457  1.00  0.00           H  
HETATM  104  H19 UNL     1       4.833   1.794  -3.545  1.00  0.00           H  
HETATM  105  H20 UNL     1       2.752  -0.612  -0.266  1.00  0.00           H  
HETATM  106  H21 UNL     1       2.518   1.583   0.380  1.00  0.00           H  
HETATM  107  H22 UNL     1       1.050   1.865  -0.712  1.00  0.00           H  
HETATM  108  H23 UNL     1      -0.797   2.666  -0.812  1.00  0.00           H  
HETATM  109  H24 UNL     1      -1.873   3.366   0.395  1.00  0.00           H  
HETATM  110  H25 UNL     1      -2.602   1.913  -2.133  1.00  0.00           H  
HETATM  111  H26 UNL     1      -3.313   4.382  -0.724  1.00  0.00           H  
HETATM  112  H27 UNL     1      -2.672   6.144  -3.758  1.00  0.00           H  
HETATM  113  H28 UNL     1      -4.391   5.740  -3.754  1.00  0.00           H  
HETATM  114  H29 UNL     1      -2.967   7.295  -1.788  1.00  0.00           H  
HETATM  115  H30 UNL     1      -4.917   8.382  -0.237  1.00  0.00           H  
HETATM  116  H31 UNL     1      -3.935   7.255   0.777  1.00  0.00           H  
HETATM  117  H32 UNL     1      -6.715   6.342   0.747  1.00  0.00           H  
HETATM  118  H33 UNL     1      -7.867   8.614   3.210  1.00  0.00           H  
HETATM  119  H34 UNL     1      -6.899   7.334   4.014  1.00  0.00           H  
HETATM  120  H35 UNL     1      -9.006   7.106   2.057  1.00  0.00           H  
HETATM  121  H36 UNL     1      -8.605   6.142   3.353  1.00  0.00           H  
HETATM  122  H37 UNL     1      -5.017   0.495   0.768  1.00  0.00           H  
HETATM  123  H38 UNL     1      -3.175  -1.209  -0.047  1.00  0.00           H  
HETATM  124  H39 UNL     1      -2.998  -0.409  -2.268  1.00  0.00           H  
HETATM  125  H40 UNL     1      -3.584  -2.129  -2.133  1.00  0.00           H  
HETATM  126  H41 UNL     1      -4.581   1.294  -3.300  1.00  0.00           H  
HETATM  127  H42 UNL     1      -6.484   1.581  -4.821  1.00  0.00           H  
HETATM  128  H43 UNL     1      -9.153   0.024  -5.158  1.00  0.00           H  
HETATM  129  H44 UNL     1      -7.610  -2.460  -4.327  1.00  0.00           H  
HETATM  130  H45 UNL     1      -5.696  -2.784  -2.773  1.00  0.00           H  
HETATM  131  H46 UNL     1      -5.647  -3.703   0.537  1.00  0.00           H  
HETATM  132  H47 UNL     1      -4.719  -1.792   2.598  1.00  0.00           H  
HETATM  133  H48 UNL     1      -5.846  -4.593   2.616  1.00  0.00           H  
HETATM  134  H49 UNL     1      -6.404  -3.039   3.157  1.00  0.00           H  
HETATM  135  H50 UNL     1      -3.939  -5.617   3.928  1.00  0.00           H  
HETATM  136  H51 UNL     1      -3.080  -6.000   6.220  1.00  0.00           H  
HETATM  137  H52 UNL     1      -3.626  -4.401   8.029  1.00  0.00           H  
HETATM  138  H53 UNL     1      -5.018  -2.466   7.482  1.00  0.00           H  
HETATM  139  H54 UNL     1      -5.888  -2.068   5.205  1.00  0.00           H  
HETATM  140  H55 UNL     1      -1.613  -2.860   0.809  1.00  0.00           H  
HETATM  141  H56 UNL     1      -0.634  -5.085   1.335  1.00  0.00           H  
HETATM  142  H57 UNL     1      -2.368  -6.437   2.315  1.00  0.00           H  
HETATM  143  H58 UNL     1      -1.739  -6.966   0.767  1.00  0.00           H  
HETATM  144  H59 UNL     1      -4.432  -5.646   1.122  1.00  0.00           H  
HETATM  145  H60 UNL     1      -3.851  -6.197  -0.436  1.00  0.00           H  
HETATM  146  H61 UNL     1      -6.239  -8.535   0.563  1.00  0.00           H  
HETATM  147  H62 UNL     1      -4.961  -8.810  -0.650  1.00  0.00           H  
HETATM  148  H63 UNL     1      -1.414  -3.502  -2.116  1.00  0.00           H  
HETATM  149  H64 UNL     1       1.124  -3.886  -2.181  1.00  0.00           H  
HETATM  150  H65 UNL     1       0.834  -3.296   0.832  1.00  0.00           H  
HETATM  151  H66 UNL     1       1.298  -4.896  -0.004  1.00  0.00           H  
HETATM  152  H67 UNL     1       4.029  -4.107   1.439  1.00  0.00           H  
HETATM  153  H68 UNL     1       3.262  -2.557   1.814  1.00  0.00           H  
HETATM  154  H69 UNL     1      -0.134  -0.298  -0.609  1.00  0.00           H  
HETATM  155  H70 UNL     1       9.922   2.796   1.524  1.00  0.00           H  
HETATM  156  H71 UNL     1       9.546   1.132   3.814  1.00  0.00           H  
HETATM  157  H72 UNL     1      10.109   2.803   3.821  1.00  0.00           H  
HETATM  158  H73 UNL     1       5.889   2.760   3.610  1.00  0.00           H  
HETATM  159  H74 UNL     1       7.018   3.330   2.348  1.00  0.00           H  
CONECT    1    2   86   87
CONECT    2    3   88   89
CONECT    3    4   90   91
CONECT    4    5   92   93
CONECT    5    6   94   95
CONECT    6    7   79   96
CONECT    7    8   97
CONECT    8    9    9   10
CONECT   10   11   14   98
CONECT   11   12   99  100
CONECT   12   13  101  102
CONECT   13   14  103  104
CONECT   14   15
CONECT   15   16   16   17
CONECT   17   18   78  105
CONECT   18   19  106  107
CONECT   19   20
CONECT   20   21
CONECT   21   22  108  109
CONECT   22   23   36  110
CONECT   23   24  111
CONECT   24   25   25   26
CONECT   26   27  112  113
CONECT   27   28  114
CONECT   28   29   29   30
CONECT   30   31  115  116
CONECT   31   32  117
CONECT   32   33   33   34
CONECT   34   35  118  119
CONECT   35  120  121
CONECT   36   37   37   38
CONECT   38   39  122
CONECT   39   40   48  123
CONECT   40   41  124  125
CONECT   41   42   42   47
CONECT   42   43  126
CONECT   43   44   44  127
CONECT   44   45   46
CONECT   45  128
CONECT   46   47   47  129
CONECT   47  130
CONECT   48   49   49   50
CONECT   50   51  131
CONECT   51   52   59  132
CONECT   52   53  133  134
CONECT   53   54   54   58
CONECT   54   55  135
CONECT   55   56   56  136
CONECT   56   57  137
CONECT   57   58   58  138
CONECT   58  139
CONECT   59   60   60   61
CONECT   61   62  140
CONECT   62   63   68  141
CONECT   63   64  142  143
CONECT   64   65  144  145
CONECT   65   66   67   67
CONECT   66  146  147
CONECT   68   69   69   70
CONECT   70   71  148
CONECT   71   72   76  149
CONECT   72   73  150  151
CONECT   73   74   75   75
CONECT   74  152  153
CONECT   76   77   77   78
CONECT   78  154
CONECT   79   80   80   81
CONECT   81   82  155
CONECT   82   83  156  157
CONECT   83   84   85   85
CONECT   84  158  159
END
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SMILES for HMDB0252747 (Glypressin;Gly Gly Gly 8 Lys vasopressin)

NCCCCC(NC(=O)C1CCCN1C(=O)C1CSSCC(NC(=O)CNC(=O)CNC(=O)CN)C(=O)NC(CC2=CC=C(O)C=C2)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
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INCHI for HMDB0252747 (Glypressin;Gly Gly Gly 8 Lys vasopressin)

InChI=1S/C52H74N16O15S2/c53-17-5-4-9-31(45(76)60-23-41(57)72)63-51(82)38-10-6-18-68(38)52(83)37-27-85-84-26-36(61-44(75)25-59-43(74)24-58-42(73)22-54)50(81)65-34(20-29-11-13-30(69)14-12-29)48(79)64-33(19-28-7-2-1-3-8-28)47(78)62-32(15-16-39(55)70)46(77)66-35(21-40(56)71)49(80)67-37/h1-3,7-8,11-14,31-38,69H,4-6,9-10,15-27,53-54H2,(H2,55,70)(H2,56,71)(H2,57,72)(H,58,73)(H,59,74)(H,60,76)(H,61,75)(H,62,78)(H,63,82)(H,64,79)(H,65,81)(H,66,77)(H,67,80)
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Synonyms
ValueSource
6-Amino-2-({[1-(19-{[2-({2-[(2-amino-1-hydroxyethylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxyethylidene]amino}-13-benzyl-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-pentaazacycloicosa-5,8,11,14,17-pentaene-4-carbonyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-N-[(C-hydroxycarbonimidoyl)methyl]hexanimidateHMDB
TerlipressinMeSH
Tri-gly-8-lys- vasopressinMeSH
N-(alpha)-Glycyl-glycyl-glycyl-8-lysine vasopressinMeSH
RemestypMeSH
TGLVPMeSH
GlypressinMeSH
Triglycyl lysine vasopressinMeSH
GlycylpressinMeSH
Gly gly gly 8 lys vasopressinMeSH
Gly-gly-gly-8-lys-vasopressinMeSH
TerlypressinMeSH
Triglycyl-(8-lysine)vasopressinMeSH
TriglycylvasopressinMeSH
Chemical FormulaC52H74N16O15S2
Average Molecular Weight1227.38
Monoisotopic Molecular Weight1226.496098095
IUPAC Name6-amino-2-{[1-(19-{2-[2-(2-aminoacetamido)acetamido]acetamido}-13-benzyl-10-(2-carbamoylethyl)-7-(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl)pyrrolidin-2-yl]formamido}-N-(carbamoylmethyl)hexanamide
Traditional Name6-amino-2-{[1-(19-{2-[2-(2-aminoacetamido)acetamido]acetamido}-13-benzyl-10-(2-carbamoylethyl)-7-(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl)pyrrolidin-2-yl]formamido}-N-(carbamoylmethyl)hexanamide
CAS Registry NumberNot Available
SMILES
NCCCCC(NC(=O)C1CCCN1C(=O)C1CSSCC(NC(=O)CNC(=O)CNC(=O)CN)C(=O)NC(CC2=CC=C(O)C=C2)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChI Identifier
InChI=1S/C52H74N16O15S2/c53-17-5-4-9-31(45(76)60-23-41(57)72)63-51(82)38-10-6-18-68(38)52(83)37-27-85-84-26-36(61-44(75)25-59-43(74)24-58-42(73)22-54)50(81)65-34(20-29-11-13-30(69)14-12-29)48(79)64-33(19-28-7-2-1-3-8-28)47(78)62-32(15-16-39(55)70)46(77)66-35(21-40(56)71)49(80)67-37/h1-3,7-8,11-14,31-38,69H,4-6,9-10,15-27,53-54H2,(H2,55,70)(H2,56,71)(H2,57,72)(H,58,73)(H,59,74)(H,60,76)(H,61,75)(H,62,78)(H,63,82)(H,64,79)(H,65,81)(H,66,77)(H,67,80)
InChI KeyBENFXAYNYRLAIU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.
KingdomOrganic compounds
Super ClassOrganic Polymers
ClassPolypeptides
Sub ClassNot Available
Direct ParentPolypeptides
Alternative Parents
Substituents
  • Polypeptide
  • Cyclic alpha peptide
  • Proline or derivatives
  • Macrolactam
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • N-acylpyrrolidine
  • Pyrrolidine carboxylic acid or derivatives
  • Pyrrolidine-2-carboxamide
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Fatty amide
  • N-acyl-amine
  • Fatty acyl
  • Benzenoid
  • Pyrrolidine
  • Tertiary carboxylic acid amide
  • Amino acid or derivatives
  • Secondary carboxylic acid amide
  • Organic disulfide
  • Primary carboxylic acid amide
  • Carboxamide group
  • Lactam
  • Organoheterocyclic compound
  • Azacycle
  • Carboxylic acid derivative
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Organic nitrogen compound
  • Primary amine
  • Organic oxide
  • Amine
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+338.34730932474
DeepCCS[M-H]-336.62330932474
DeepCCS[M-2H]-370.65730932474
DeepCCS[M+Na]+344.59430932474

Predicted Kovats Retention Indices

Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8095673
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9920035
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]