Hmdb loader

Showing metabocard for Tyr-gly-glu-pro-lys-leu-asp-ala-gly-val-NH2 (HMDB0259338)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 21:52:21 UTC
Update Date2021-09-26 23:16:50 UTC
HMDB IDHMDB0259338
Secondary Accession NumbersNone
Metabolite Identification
Common NameTyr-gly-glu-pro-lys-leu-asp-ala-gly-val-NH2
DescriptionTyr-gly-glu-pro-lys-leu-asp-ala-gly-val-NH2 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 a small amount of articles have been published on Tyr-gly-glu-pro-lys-leu-asp-ala-gly-val-NH2. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tyr-gly-glu-pro-lys-leu-asp-ala-gly-val-nh2 is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tyr-gly-glu-pro-lys-leu-asp-ala-gly-val-NH2 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 HMDB0259338 (Tyr-gly-glu-pro-lys-leu-asp-ala-gly-val-NH2)


  Mrv1652309112123522D          

 74 75  0  0  0  0            999 V2000
   -1.7551    2.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8387    3.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5913    3.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1697    3.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2533    4.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0059    4.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0896    5.4677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6749    4.1642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4275    4.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5111    5.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2637    5.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9327    5.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3474    6.4816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0965    4.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0129    3.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8491    4.3573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5181    3.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4345    3.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2707    4.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3543    5.0332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9397    3.7296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6923    4.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3612    3.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2776    2.7641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1138    3.9228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7828    3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5354    3.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2044    3.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6191    4.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6992    2.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3682    2.1364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9466    2.2813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5844    4.7918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1683    4.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2519    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8372    4.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5898    4.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6735    3.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5097    2.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2623    2.2813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7536    5.7574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4226    6.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3390    7.0609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1752    5.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3441    5.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1643    5.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5023    5.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8910    6.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9798    7.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3139    7.6197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7346    7.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4005    6.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3116    6.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9775    5.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7322    6.0047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8886    4.8513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8234    8.2860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1575    8.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2464    9.5933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4028    8.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7369    8.9269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9821    8.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8933    7.7736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3163    9.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4385    8.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1044    9.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8591    8.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5250    9.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4362   10.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6814   10.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0155   10.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1021   10.6959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4051    9.9010    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
  2  4  1  0  0  0  0
  4  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  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
  5 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 45 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 52 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 59 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 63 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  2  0  0  0  0
 68 69  1  0  0  0  0
 69 70  2  0  0  0  0
 70 71  1  0  0  0  0
 71 72  2  0  0  0  0
 67 72  1  0  0  0  0
 70 73  1  0  0  0  0
 65 74  1  0  0  0  0
M  END
Download

3D MOL for HMDB0259338 (Tyr-gly-glu-pro-lys-leu-asp-ala-gly-val-NH2)

HMDB0259338
     RDKit          3D
Tyr-gly-glu-pro-lys-leu-asp-ala-gly-val-NH2
148149  0  0  0  0  0  0  0  0999 V2000
    8.0717    3.9617    0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5206    4.0047    0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2098    5.4968    0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0319    3.3750    1.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6062    3.2107    1.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9969    2.4112    0.5427 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4894    1.1645    0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6470    0.7972    2.0974 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7935    0.1371    0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2893    0.5414   -0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2335    1.8896   -0.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1675    2.4104   -0.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1280    3.6865   -1.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4247    4.2532   -2.0143 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0065   -1.1602    0.5589 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950   -1.9537    1.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1420   -1.4336    1.7753 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6619   -3.2645    1.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6306   -3.8505    0.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8642   -5.2317    1.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9034   -5.3876    2.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8730   -4.3534    2.1470 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5345   -4.7013    2.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3169   -5.9678    2.5101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6980   -3.9348    2.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2021   -3.2305    3.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5515   -3.9966    4.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6649   -4.9114    4.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7155   -4.7038    3.7350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6543   -6.1146    5.1353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6513   -4.8222    1.3561 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8210   -4.8281   -0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787   -4.0663   -0.7150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8167   -5.6885   -0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7091   -5.5769   -2.1539 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8074   -4.3778   -2.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9953   -3.2874   -2.2670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7178   -4.2826   -4.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6505   -5.3587   -4.8544 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4041   -4.7001   -4.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2215   -3.9674   -4.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1322   -2.7546   -5.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3008   -2.1556   -4.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0821   -2.7442   -3.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2363   -2.1079   -3.1794 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7255   -3.9493   -3.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5880   -4.5668   -3.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732    4.3252    1.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7263    5.4938    1.4677 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5636    3.9915    2.7112 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4132    4.6790    3.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9704    5.8374    2.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1697    6.5313    2.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3404    6.5629    4.0973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1452    7.1903    2.1029 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3093    3.7049    3.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8014    2.4538    3.1047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0597    3.6790    3.3597 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6986    2.3679    3.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1126    1.8887    4.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8447    2.2972    2.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2410    3.3168    1.7690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4378    1.0495    2.1644 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5053    0.6006    1.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7075    0.6935    0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8154    0.0870   -0.3805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0072    1.2768   -1.0346 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5621    1.0940   -2.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8705    1.9024   -2.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8679    1.6066   -3.2639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9729    2.7706   -1.4412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7690    1.6121   -3.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4034    1.0200   -3.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5175    1.3549   -4.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5256    4.8968   -0.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4065    3.1974   -0.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4622    3.6537    1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1868    3.5280   -0.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3312    5.7001   -0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2760    5.9926    1.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0592    5.9911   -0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5235    2.3654    1.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4707    3.9349    2.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5151    2.5222    2.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0222    2.8302   -0.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0893    0.1911   -1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8609    0.7040    0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6899   -0.1807   -0.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7247    2.6709   -0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8174    1.8226   -1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7621    1.6573   -1.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6516    2.6869    0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4706    4.4700   -1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2927    3.4622   -2.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3586    5.1788   -2.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0011    4.3365   -1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9230   -1.6471    0.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3411   -3.1053    2.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6110   -3.3548    0.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1407   -3.8250   -0.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9090   -5.3045    1.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7152   -6.0156    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4538   -6.4067    2.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2914   -5.0575    3.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4599   -3.1804    1.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1327   -2.6718    2.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4985   -2.4266    3.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6791   -4.5287    4.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7941   -3.2138    5.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8008   -6.6835    5.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1975   -5.4824    1.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8613   -6.7146   -0.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8126   -5.1777   -0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5445   -6.4411   -2.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0113   -3.3081   -4.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4124   -5.4650   -5.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6344   -5.0646   -4.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2060   -5.7897   -4.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4013   -4.5656   -6.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -2.2673   -5.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -1.2072   -4.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8415   -2.5210   -2.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243   -4.4681   -2.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566   -5.5122   -3.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5834    2.9631    3.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6010    5.1861    4.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8490    6.5088    2.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7809    5.4791    1.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8919    8.0142    1.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7250    4.4929    3.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233    1.6360    2.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9665    1.1976    4.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4574    2.6544    5.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3053    1.2874    5.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8841    0.2527    2.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4986    0.9704    1.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6890   -0.5491    1.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1492    1.7897   -0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8853    0.0349   -2.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5662    2.3137   -3.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9285    0.6429   -3.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7519    2.7441   -3.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6584    1.8531   -3.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2968    0.4983   -4.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1355    0.3103   -2.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7735    1.4967   -5.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7536    0.2785   -4.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3444    2.0440   -4.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  9 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 25 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 44 46  1  0
 46 47  2  0
  5 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
 51 56  1  0
 56 57  2  0
 56 58  1  0
 58 59  1  0
 59 60  1  0
 59 61  1  0
 61 62  2  0
 61 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 65 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 69 71  2  0
 68 72  1  0
 72 73  1  0
 72 74  1  0
 22 18  1  0
 47 41  1  0
  1 75  1  0
  1 76  1  0
  1 77  1  0
  2 78  1  0
  3 79  1  0
  3 80  1  0
  3 81  1  0
  4 82  1  0
  4 83  1  0
  5 84  1  0
  6 85  1  0
  9 86  1  0
 10 87  1  0
 10 88  1  0
 11 89  1  0
 11 90  1  0
 12 91  1  0
 12 92  1  0
 13 93  1  0
 13 94  1  0
 14 95  1  0
 14 96  1  0
 15 97  1  0
 18 98  1  0
 19 99  1  0
 19100  1  0
 20101  1  0
 20102  1  0
 21103  1  0
 21104  1  0
 25105  1  0
 26106  1  0
 26107  1  0
 27108  1  0
 27109  1  0
 30110  1  0
 31111  1  0
 34112  1  0
 34113  1  0
 35114  1  0
 38115  1  0
 39116  1  0
 39117  1  0
 40118  1  0
 40119  1  0
 42120  1  0
 43121  1  0
 45122  1  0
 46123  1  0
 47124  1  0
 50125  1  0
 51126  1  0
 52127  1  0
 52128  1  0
 55129  1  0
 58130  1  0
 59131  1  0
 60132  1  0
 60133  1  0
 60134  1  0
 63135  1  0
 64136  1  0
 64137  1  0
 67138  1  0
 68139  1  0
 70140  1  0
 70141  1  0
 72142  1  0
 73143  1  0
 73144  1  0
 73145  1  0
 74146  1  0
 74147  1  0
 74148  1  0
M  END
Download

3D SDF for HMDB0259338 (Tyr-gly-glu-pro-lys-leu-asp-ala-gly-val-NH2)


  Mrv1652309112123522D          

 74 75  0  0  0  0            999 V2000
   -1.7551    2.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8387    3.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5913    3.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1697    3.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2533    4.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0059    4.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0896    5.4677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6749    4.1642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4275    4.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5111    5.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2637    5.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9327    5.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3474    6.4816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0965    4.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0129    3.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8491    4.3573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5181    3.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4345    3.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2707    4.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3543    5.0332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9397    3.7296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6923    4.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3612    3.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2776    2.7641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1138    3.9228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7828    3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5354    3.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2044    3.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6191    4.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6992    2.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3682    2.1364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9466    2.2813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5844    4.7918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1683    4.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2519    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8372    4.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5898    4.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6735    3.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5097    2.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2623    2.2813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7536    5.7574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4226    6.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3390    7.0609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1752    5.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3441    5.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1643    5.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5023    5.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8910    6.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9798    7.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3139    7.6197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7346    7.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4005    6.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3116    6.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9775    5.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7322    6.0047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8886    4.8513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8234    8.2860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1575    8.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2464    9.5933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4028    8.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7369    8.9269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9821    8.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8933    7.7736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3163    9.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4385    8.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1044    9.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8591    8.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5250    9.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4362   10.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6814   10.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0155   10.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1021   10.6959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4051    9.9010    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
  2  4  1  0  0  0  0
  4  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  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
  5 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 45 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 52 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 59 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 63 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  2  0  0  0  0
 68 69  1  0  0  0  0
 69 70  2  0  0  0  0
 70 71  1  0  0  0  0
 71 72  2  0  0  0  0
 67 72  1  0  0  0  0
 70 73  1  0  0  0  0
 65 74  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259338

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC(NC(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)C(CCC(O)=O)NC(=O)CNC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)NC(CC(O)=O)C(=O)NC(C)C(=O)NCC(=O)NC(C(C)C)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C47H74N12O15/c1-24(2)19-32(45(72)57-33(21-38(65)66)44(71)53-26(5)41(68)51-23-36(62)58-39(25(3)4)40(50)67)56-43(70)30(9-6-7-17-48)55-46(73)34-10-8-18-59(34)47(74)31(15-16-37(63)64)54-35(61)22-52-42(69)29(49)20-27-11-13-28(60)14-12-27/h11-14,24-26,29-34,39,60H,6-10,15-23,48-49H2,1-5H3,(H2,50,67)(H,51,68)(H,52,69)(H,53,71)(H,54,61)(H,55,73)(H,56,70)(H,57,72)(H,58,62)(H,63,64)(H,65,66)

> <INCHI_KEY>
KBSORCBSCSOBHH-UHFFFAOYSA-N

> <FORMULA>
C47H74N12O15

> <MOLECULAR_WEIGHT>
1047.178

> <EXACT_MASS>
1046.539659731

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
148

> <JCHEM_AVERAGE_POLARIZABILITY>
107.52471008717768

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(2-{[5-amino-1-({1-[(1-{[1-({[(1-carbamoyl-2-methylpropyl)carbamoyl]methyl}carbamoyl)ethyl]carbamoyl}-2-carboxyethyl)carbamoyl]-3-methylbutyl}carbamoyl)pentyl]carbamoyl}pyrrolidin-1-yl)-4-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}-5-oxopentanoic acid

> <ALOGPS_LOGP>
-2.95

> <JCHEM_LOGP>
-9.233591498608416

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.003947521398382

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.383434849127663

> <JCHEM_PKA_STRONGEST_BASIC>
10.273703679948026

> <JCHEM_POLAR_SURFACE_AREA>
443.06999999999994

> <JCHEM_REFRACTIVITY>
260.1045000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(2-{[5-amino-1-({1-[(1-{[1-({[(1-carbamoyl-2-methylpropyl)carbamoyl]methyl}carbamoyl)ethyl]carbamoyl}-2-carboxyethyl)carbamoyl]-3-methylbutyl}carbamoyl)pentyl]carbamoyl}pyrrolidin-1-yl)-4-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}-5-oxopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0259338 (Tyr-gly-glu-pro-lys-leu-asp-ala-gly-val-NH2)

HMDB0259338
     RDKit          3D
Tyr-gly-glu-pro-lys-leu-asp-ala-gly-val-NH2
148149  0  0  0  0  0  0  0  0999 V2000
    8.0717    3.9617    0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5206    4.0047    0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2098    5.4968    0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0319    3.3750    1.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6062    3.2107    1.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9969    2.4112    0.5427 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4894    1.1645    0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6470    0.7972    2.0974 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7935    0.1371    0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2893    0.5414   -0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2335    1.8896   -0.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1675    2.4104   -0.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1280    3.6865   -1.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4247    4.2532   -2.0143 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0065   -1.1602    0.5589 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950   -1.9537    1.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1420   -1.4336    1.7753 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6619   -3.2645    1.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6306   -3.8505    0.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8642   -5.2317    1.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9034   -5.3876    2.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8730   -4.3534    2.1470 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5345   -4.7013    2.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3169   -5.9678    2.5101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6980   -3.9348    2.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2021   -3.2305    3.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5515   -3.9966    4.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6649   -4.9114    4.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7155   -4.7038    3.7350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6543   -6.1146    5.1353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6513   -4.8222    1.3561 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8210   -4.8281   -0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787   -4.0663   -0.7150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8167   -5.6885   -0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7091   -5.5769   -2.1539 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8074   -4.3778   -2.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9953   -3.2874   -2.2670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7178   -4.2826   -4.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6505   -5.3587   -4.8544 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4041   -4.7001   -4.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2215   -3.9674   -4.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1322   -2.7546   -5.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3008   -2.1556   -4.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0821   -2.7442   -3.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2363   -2.1079   -3.1794 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7255   -3.9493   -3.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5880   -4.5668   -3.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732    4.3252    1.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7263    5.4938    1.4677 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5636    3.9915    2.7112 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4132    4.6790    3.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9704    5.8374    2.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1697    6.5313    2.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3404    6.5629    4.0973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1452    7.1903    2.1029 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3093    3.7049    3.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8014    2.4538    3.1047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0597    3.6790    3.3597 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6986    2.3679    3.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1126    1.8887    4.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8447    2.2972    2.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2410    3.3168    1.7690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4378    1.0495    2.1644 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5053    0.6006    1.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7075    0.6935    0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8154    0.0870   -0.3805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0072    1.2768   -1.0346 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5621    1.0940   -2.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8705    1.9024   -2.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8679    1.6066   -3.2639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9729    2.7706   -1.4412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7690    1.6121   -3.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4034    1.0200   -3.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5175    1.3549   -4.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5256    4.8968   -0.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4065    3.1974   -0.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4622    3.6537    1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1868    3.5280   -0.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3312    5.7001   -0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2760    5.9926    1.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0592    5.9911   -0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5235    2.3654    1.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4707    3.9349    2.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5151    2.5222    2.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0222    2.8302   -0.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0893    0.1911   -1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8609    0.7040    0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6899   -0.1807   -0.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7247    2.6709   -0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8174    1.8226   -1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7621    1.6573   -1.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6516    2.6869    0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4706    4.4700   -1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2927    3.4622   -2.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3586    5.1788   -2.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0011    4.3365   -1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9230   -1.6471    0.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3411   -3.1053    2.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6110   -3.3548    0.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1407   -3.8250   -0.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9090   -5.3045    1.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7152   -6.0156    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4538   -6.4067    2.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2914   -5.0575    3.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4599   -3.1804    1.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1327   -2.6718    2.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4985   -2.4266    3.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6791   -4.5287    4.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7941   -3.2138    5.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8008   -6.6835    5.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1975   -5.4824    1.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8613   -6.7146   -0.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8126   -5.1777   -0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5445   -6.4411   -2.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0113   -3.3081   -4.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4124   -5.4650   -5.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6344   -5.0646   -4.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2060   -5.7897   -4.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4013   -4.5656   -6.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -2.2673   -5.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -1.2072   -4.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8415   -2.5210   -2.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243   -4.4681   -2.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566   -5.5122   -3.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5834    2.9631    3.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6010    5.1861    4.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8490    6.5088    2.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7809    5.4791    1.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8919    8.0142    1.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7250    4.4929    3.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233    1.6360    2.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9665    1.1976    4.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4574    2.6544    5.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3053    1.2874    5.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8841    0.2527    2.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4986    0.9704    1.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6890   -0.5491    1.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1492    1.7897   -0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8853    0.0349   -2.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5662    2.3137   -3.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9285    0.6429   -3.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7519    2.7441   -3.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6584    1.8531   -3.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2968    0.4983   -4.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1355    0.3103   -2.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7735    1.4967   -5.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7536    0.2785   -4.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3444    2.0440   -4.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  9 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 25 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 44 46  1  0
 46 47  2  0
  5 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
 51 56  1  0
 56 57  2  0
 56 58  1  0
 58 59  1  0
 59 60  1  0
 59 61  1  0
 61 62  2  0
 61 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 65 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 69 71  2  0
 68 72  1  0
 72 73  1  0
 72 74  1  0
 22 18  1  0
 47 41  1  0
  1 75  1  0
  1 76  1  0
  1 77  1  0
  2 78  1  0
  3 79  1  0
  3 80  1  0
  3 81  1  0
  4 82  1  0
  4 83  1  0
  5 84  1  0
  6 85  1  0
  9 86  1  0
 10 87  1  0
 10 88  1  0
 11 89  1  0
 11 90  1  0
 12 91  1  0
 12 92  1  0
 13 93  1  0
 13 94  1  0
 14 95  1  0
 14 96  1  0
 15 97  1  0
 18 98  1  0
 19 99  1  0
 19100  1  0
 20101  1  0
 20102  1  0
 21103  1  0
 21104  1  0
 25105  1  0
 26106  1  0
 26107  1  0
 27108  1  0
 27109  1  0
 30110  1  0
 31111  1  0
 34112  1  0
 34113  1  0
 35114  1  0
 38115  1  0
 39116  1  0
 39117  1  0
 40118  1  0
 40119  1  0
 42120  1  0
 43121  1  0
 45122  1  0
 46123  1  0
 47124  1  0
 50125  1  0
 51126  1  0
 52127  1  0
 52128  1  0
 55129  1  0
 58130  1  0
 59131  1  0
 60132  1  0
 60133  1  0
 60134  1  0
 63135  1  0
 64136  1  0
 64137  1  0
 67138  1  0
 68139  1  0
 70140  1  0
 70141  1  0
 72142  1  0
 73143  1  0
 73144  1  0
 73145  1  0
 74146  1  0
 74147  1  0
 74148  1  0
M  END
Download

PDB for HMDB0259338 (Tyr-gly-glu-pro-lys-leu-asp-ala-gly-val-NH2)

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      -3.276   4.078   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.432   5.610   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.837   6.241   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.183   6.511   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.340   8.043   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.744   8.674   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.901  10.206   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      -4.993   7.773   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -6.398   8.404   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.554   9.936   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.959  10.567   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -9.208   9.666   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -8.115  12.099   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -7.647   7.503   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -7.491   5.971   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      -9.052   8.134   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0     -10.300   7.232   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -10.144   5.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -11.705   7.863   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -11.861   9.395   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0     -12.954   6.962   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0     -14.359   7.593   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -15.608   6.692   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -15.452   5.160   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0     -17.013   7.322   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0     -18.261   6.421   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -19.666   7.052   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -20.915   6.151   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -19.822   8.584   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -18.105   4.889   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -19.354   3.988   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0     -16.700   4.258   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0      -1.091   8.945   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       0.314   8.314   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.470   6.782   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.563   9.215   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.968   8.584   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.124   7.052   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.529   6.421   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.685   4.889   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0       6.090   4.258   0.000  0.00  0.00           N+0
HETATM   42  N   UNK     0       1.407  10.747   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0       2.655  11.648   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.499  13.180   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       4.060  11.017   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.376   9.510   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.907   9.344   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.538  10.749   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0       5.396  11.783   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0       5.562  13.314   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       4.319  14.223   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       6.971  13.936   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.214  13.027   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       8.048  11.496   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       9.291  10.587   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      10.700  11.209   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       9.125   9.056   0.000  0.00  0.00           O+0
HETATM   58  N   UNK     0       7.137  15.467   0.000  0.00  0.00           N+0
HETATM   59  C   UNK     0       5.894  16.376   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       6.060  17.907   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       4.485  15.754   0.000  0.00  0.00           C+0
HETATM   62  N   UNK     0       3.242  16.664   0.000  0.00  0.00           N+0
HETATM   63  C   UNK     0       1.833  16.042   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       1.667  14.511   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       0.590  16.951   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -0.819  16.329   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -2.062  17.238   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -3.470  16.616   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -4.713  17.525   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -4.547  19.056   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -3.139  19.678   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -1.896  18.769   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      -5.790  19.966   0.000  0.00  0.00           O+0
HETATM   74  N   UNK     0       0.756  18.482   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   33                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   30                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   26   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33    5   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   42                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   36   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   49                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   45   50                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   58                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58   52   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66   74                                                  
CONECT   66   65   67                                                       
CONECT   67   66   68   72                                                  
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71   73                                                  
CONECT   71   70   72                                                       
CONECT   72   71   67                                                       
CONECT   73   70                                                            
CONECT   74   65                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  150    0
END
Download

3D PDB for HMDB0259338 (Tyr-gly-glu-pro-lys-leu-asp-ala-gly-val-NH2)

COMPND    HMDB0259338
HETATM    1  C1  UNL     1       8.072   3.962   0.163  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.521   4.005   0.157  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.210   5.497   0.076  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.032   3.375   1.400  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.606   3.211   1.653  1.00  0.00           C  
HETATM    6  N1  UNL     1       3.997   2.411   0.543  1.00  0.00           N  
HETATM    7  C6  UNL     1       3.489   1.165   0.836  1.00  0.00           C  
HETATM    8  O1  UNL     1       3.647   0.797   2.097  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.794   0.137   0.045  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.289   0.541  -0.041  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.233   1.890  -0.766  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.168   2.410  -0.954  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.128   3.687  -1.765  1.00  0.00           C  
HETATM   14  N2  UNL     1      -1.425   4.253  -2.014  1.00  0.00           N  
HETATM   15  N3  UNL     1       3.006  -1.160   0.559  1.00  0.00           N  
HETATM   16  C12 UNL     1       2.195  -1.954   1.428  1.00  0.00           C  
HETATM   17  O2  UNL     1       1.142  -1.434   1.775  1.00  0.00           O  
HETATM   18  C13 UNL     1       2.662  -3.265   1.820  1.00  0.00           C  
HETATM   19  C14 UNL     1       3.631  -3.850   0.784  1.00  0.00           C  
HETATM   20  C15 UNL     1       3.864  -5.232   1.356  1.00  0.00           C  
HETATM   21  C16 UNL     1       2.903  -5.388   2.492  1.00  0.00           C  
HETATM   22  N4  UNL     1       1.873  -4.353   2.147  1.00  0.00           N  
HETATM   23  C17 UNL     1       0.535  -4.701   2.207  1.00  0.00           C  
HETATM   24  O3  UNL     1       0.317  -5.968   2.510  1.00  0.00           O  
HETATM   25  C18 UNL     1      -0.698  -3.935   2.002  1.00  0.00           C  
HETATM   26  C19 UNL     1      -1.202  -3.230   3.201  1.00  0.00           C  
HETATM   27  C20 UNL     1      -1.552  -3.997   4.396  1.00  0.00           C  
HETATM   28  C21 UNL     1      -2.665  -4.911   4.394  1.00  0.00           C  
HETATM   29  O4  UNL     1      -3.715  -4.704   3.735  1.00  0.00           O  
HETATM   30  O5  UNL     1      -2.654  -6.115   5.135  1.00  0.00           O  
HETATM   31  N5  UNL     1      -1.651  -4.822   1.356  1.00  0.00           N  
HETATM   32  C22 UNL     1      -1.821  -4.828  -0.073  1.00  0.00           C  
HETATM   33  O6  UNL     1      -1.079  -4.066  -0.715  1.00  0.00           O  
HETATM   34  C23 UNL     1      -2.817  -5.688  -0.718  1.00  0.00           C  
HETATM   35  N6  UNL     1      -2.709  -5.577  -2.154  1.00  0.00           N  
HETATM   36  C24 UNL     1      -2.807  -4.378  -2.877  1.00  0.00           C  
HETATM   37  O7  UNL     1      -2.995  -3.287  -2.267  1.00  0.00           O  
HETATM   38  C25 UNL     1      -2.718  -4.283  -4.349  1.00  0.00           C  
HETATM   39  N7  UNL     1      -3.650  -5.359  -4.854  1.00  0.00           N  
HETATM   40  C26 UNL     1      -1.404  -4.700  -4.923  1.00  0.00           C  
HETATM   41  C27 UNL     1      -0.221  -3.967  -4.451  1.00  0.00           C  
HETATM   42  C28 UNL     1       0.132  -2.755  -5.006  1.00  0.00           C  
HETATM   43  C29 UNL     1       1.301  -2.156  -4.551  1.00  0.00           C  
HETATM   44  C30 UNL     1       2.082  -2.744  -3.588  1.00  0.00           C  
HETATM   45  O8  UNL     1       3.236  -2.108  -3.179  1.00  0.00           O  
HETATM   46  C31 UNL     1       1.726  -3.949  -3.039  1.00  0.00           C  
HETATM   47  C32 UNL     1       0.588  -4.567  -3.457  1.00  0.00           C  
HETATM   48  C33 UNL     1       3.673   4.325   1.899  1.00  0.00           C  
HETATM   49  O9  UNL     1       3.726   5.494   1.468  1.00  0.00           O  
HETATM   50  N8  UNL     1       2.564   3.992   2.711  1.00  0.00           N  
HETATM   51  C34 UNL     1       1.413   4.679   3.188  1.00  0.00           C  
HETATM   52  C35 UNL     1       0.970   5.837   2.246  1.00  0.00           C  
HETATM   53  C36 UNL     1      -0.170   6.531   2.875  1.00  0.00           C  
HETATM   54  O10 UNL     1      -0.340   6.563   4.097  1.00  0.00           O  
HETATM   55  O11 UNL     1      -1.145   7.190   2.103  1.00  0.00           O  
HETATM   56  C37 UNL     1       0.309   3.705   3.235  1.00  0.00           C  
HETATM   57  O12 UNL     1       0.801   2.454   3.105  1.00  0.00           O  
HETATM   58  N9  UNL     1      -1.060   3.679   3.360  1.00  0.00           N  
HETATM   59  C38 UNL     1      -1.699   2.368   3.314  1.00  0.00           C  
HETATM   60  C39 UNL     1      -2.113   1.889   4.688  1.00  0.00           C  
HETATM   61  C40 UNL     1      -2.845   2.297   2.355  1.00  0.00           C  
HETATM   62  O13 UNL     1      -3.241   3.317   1.769  1.00  0.00           O  
HETATM   63  N10 UNL     1      -3.438   1.050   2.164  1.00  0.00           N  
HETATM   64  C41 UNL     1      -4.505   0.601   1.434  1.00  0.00           C  
HETATM   65  C42 UNL     1      -4.708   0.694   0.028  1.00  0.00           C  
HETATM   66  O14 UNL     1      -5.815   0.087  -0.381  1.00  0.00           O  
HETATM   67  N11 UNL     1      -4.007   1.277  -1.035  1.00  0.00           N  
HETATM   68  C43 UNL     1      -4.562   1.094  -2.366  1.00  0.00           C  
HETATM   69  C44 UNL     1      -5.871   1.902  -2.321  1.00  0.00           C  
HETATM   70  N12 UNL     1      -6.868   1.607  -3.264  1.00  0.00           N  
HETATM   71  O15 UNL     1      -5.973   2.771  -1.441  1.00  0.00           O  
HETATM   72  C45 UNL     1      -3.769   1.612  -3.501  1.00  0.00           C  
HETATM   73  C46 UNL     1      -2.403   1.020  -3.679  1.00  0.00           C  
HETATM   74  C47 UNL     1      -4.518   1.355  -4.818  1.00  0.00           C  
HETATM   75  H1  UNL     1       8.526   4.897  -0.138  1.00  0.00           H  
HETATM   76  H2  UNL     1       8.407   3.197  -0.574  1.00  0.00           H  
HETATM   77  H3  UNL     1       8.462   3.654   1.146  1.00  0.00           H  
HETATM   78  H4  UNL     1       6.187   3.528  -0.777  1.00  0.00           H  
HETATM   79  H5  UNL     1       5.331   5.700  -0.552  1.00  0.00           H  
HETATM   80  H6  UNL     1       6.276   5.993   1.043  1.00  0.00           H  
HETATM   81  H7  UNL     1       7.059   5.991  -0.522  1.00  0.00           H  
HETATM   82  H8  UNL     1       6.524   2.365   1.494  1.00  0.00           H  
HETATM   83  H9  UNL     1       6.471   3.935   2.287  1.00  0.00           H  
HETATM   84  H10 UNL     1       4.515   2.522   2.557  1.00  0.00           H  
HETATM   85  H11 UNL     1       4.022   2.830  -0.377  1.00  0.00           H  
HETATM   86  H12 UNL     1       3.089   0.191  -1.017  1.00  0.00           H  
HETATM   87  H13 UNL     1       0.861   0.704   0.961  1.00  0.00           H  
HETATM   88  H14 UNL     1       0.690  -0.181  -0.587  1.00  0.00           H  
HETATM   89  H15 UNL     1       1.725   2.671  -0.095  1.00  0.00           H  
HETATM   90  H16 UNL     1       1.817   1.823  -1.669  1.00  0.00           H  
HETATM   91  H17 UNL     1      -0.762   1.657  -1.469  1.00  0.00           H  
HETATM   92  H18 UNL     1      -0.652   2.687   0.018  1.00  0.00           H  
HETATM   93  H19 UNL     1       0.471   4.470  -1.256  1.00  0.00           H  
HETATM   94  H20 UNL     1       0.293   3.462  -2.800  1.00  0.00           H  
HETATM   95  H21 UNL     1      -1.359   5.179  -2.511  1.00  0.00           H  
HETATM   96  H22 UNL     1      -2.001   4.337  -1.146  1.00  0.00           H  
HETATM   97  H23 UNL     1       3.923  -1.647   0.252  1.00  0.00           H  
HETATM   98  H24 UNL     1       3.341  -3.105   2.766  1.00  0.00           H  
HETATM   99  H25 UNL     1       4.611  -3.355   0.791  1.00  0.00           H  
HETATM  100  H26 UNL     1       3.141  -3.825  -0.184  1.00  0.00           H  
HETATM  101  H27 UNL     1       4.909  -5.304   1.789  1.00  0.00           H  
HETATM  102  H28 UNL     1       3.715  -6.016   0.615  1.00  0.00           H  
HETATM  103  H29 UNL     1       2.454  -6.407   2.507  1.00  0.00           H  
HETATM  104  H30 UNL     1       3.291  -5.058   3.470  1.00  0.00           H  
HETATM  105  H31 UNL     1      -0.460  -3.180   1.201  1.00  0.00           H  
HETATM  106  H32 UNL     1      -2.133  -2.672   2.878  1.00  0.00           H  
HETATM  107  H33 UNL     1      -0.499  -2.427   3.506  1.00  0.00           H  
HETATM  108  H34 UNL     1      -0.679  -4.529   4.869  1.00  0.00           H  
HETATM  109  H35 UNL     1      -1.794  -3.214   5.203  1.00  0.00           H  
HETATM  110  H36 UNL     1      -1.801  -6.683   5.199  1.00  0.00           H  
HETATM  111  H37 UNL     1      -2.197  -5.482   1.895  1.00  0.00           H  
HETATM  112  H38 UNL     1      -2.861  -6.715  -0.365  1.00  0.00           H  
HETATM  113  H39 UNL     1      -3.813  -5.178  -0.474  1.00  0.00           H  
HETATM  114  H40 UNL     1      -2.545  -6.441  -2.746  1.00  0.00           H  
HETATM  115  H41 UNL     1      -3.011  -3.308  -4.757  1.00  0.00           H  
HETATM  116  H42 UNL     1      -3.412  -5.465  -5.846  1.00  0.00           H  
HETATM  117  H43 UNL     1      -4.634  -5.065  -4.699  1.00  0.00           H  
HETATM  118  H44 UNL     1      -1.206  -5.790  -4.788  1.00  0.00           H  
HETATM  119  H45 UNL     1      -1.401  -4.566  -6.046  1.00  0.00           H  
HETATM  120  H46 UNL     1      -0.473  -2.267  -5.765  1.00  0.00           H  
HETATM  121  H47 UNL     1       1.569  -1.207  -4.988  1.00  0.00           H  
HETATM  122  H48 UNL     1       3.842  -2.521  -2.459  1.00  0.00           H  
HETATM  123  H49 UNL     1       2.324  -4.468  -2.272  1.00  0.00           H  
HETATM  124  H50 UNL     1       0.257  -5.512  -3.071  1.00  0.00           H  
HETATM  125  H51 UNL     1       2.583   2.963   3.045  1.00  0.00           H  
HETATM  126  H52 UNL     1       1.601   5.186   4.122  1.00  0.00           H  
HETATM  127  H53 UNL     1       1.849   6.509   2.247  1.00  0.00           H  
HETATM  128  H54 UNL     1       0.781   5.479   1.232  1.00  0.00           H  
HETATM  129  H55 UNL     1      -0.892   8.014   1.594  1.00  0.00           H  
HETATM  130  H56 UNL     1      -1.725   4.493   3.485  1.00  0.00           H  
HETATM  131  H57 UNL     1      -0.923   1.636   2.967  1.00  0.00           H  
HETATM  132  H58 UNL     1      -2.966   1.198   4.509  1.00  0.00           H  
HETATM  133  H59 UNL     1      -2.457   2.654   5.368  1.00  0.00           H  
HETATM  134  H60 UNL     1      -1.305   1.287   5.137  1.00  0.00           H  
HETATM  135  H61 UNL     1      -2.884   0.253   2.742  1.00  0.00           H  
HETATM  136  H62 UNL     1      -5.499   0.970   1.977  1.00  0.00           H  
HETATM  137  H63 UNL     1      -4.689  -0.549   1.681  1.00  0.00           H  
HETATM  138  H64 UNL     1      -3.149   1.790  -0.910  1.00  0.00           H  
HETATM  139  H65 UNL     1      -4.885   0.035  -2.539  1.00  0.00           H  
HETATM  140  H66 UNL     1      -7.566   2.314  -3.546  1.00  0.00           H  
HETATM  141  H67 UNL     1      -6.929   0.643  -3.699  1.00  0.00           H  
HETATM  142  H68 UNL     1      -3.752   2.744  -3.444  1.00  0.00           H  
HETATM  143  H69 UNL     1      -1.658   1.853  -3.699  1.00  0.00           H  
HETATM  144  H70 UNL     1      -2.297   0.498  -4.655  1.00  0.00           H  
HETATM  145  H71 UNL     1      -2.135   0.310  -2.892  1.00  0.00           H  
HETATM  146  H72 UNL     1      -3.774   1.497  -5.637  1.00  0.00           H  
HETATM  147  H73 UNL     1      -4.754   0.278  -4.824  1.00  0.00           H  
HETATM  148  H74 UNL     1      -5.344   2.044  -4.957  1.00  0.00           H  
CONECT    1    2   75   76   77
CONECT    2    3    4   78
CONECT    3   79   80   81
CONECT    4    5   82   83
CONECT    5    6   48   84
CONECT    6    7   85
CONECT    7    8    8    9
CONECT    9   10   15   86
CONECT   10   11   87   88
CONECT   11   12   89   90
CONECT   12   13   91   92
CONECT   13   14   93   94
CONECT   14   95   96
CONECT   15   16   97
CONECT   16   17   17   18
CONECT   18   19   22   98
CONECT   19   20   99  100
CONECT   20   21  101  102
CONECT   21   22  103  104
CONECT   22   23
CONECT   23   24   24   25
CONECT   25   26   31  105
CONECT   26   27  106  107
CONECT   27   28  108  109
CONECT   28   29   29   30
CONECT   30  110
CONECT   31   32  111
CONECT   32   33   33   34
CONECT   34   35  112  113
CONECT   35   36  114
CONECT   36   37   37   38
CONECT   38   39   40  115
CONECT   39  116  117
CONECT   40   41  118  119
CONECT   41   42   42   47
CONECT   42   43  120
CONECT   43   44   44  121
CONECT   44   45   46
CONECT   45  122
CONECT   46   47   47  123
CONECT   47  124
CONECT   48   49   49   50
CONECT   50   51  125
CONECT   51   52   56  126
CONECT   52   53  127  128
CONECT   53   54   54   55
CONECT   55  129
CONECT   56   57   57   58
CONECT   58   59  130
CONECT   59   60   61  131
CONECT   60  132  133  134
CONECT   61   62   62   63
CONECT   63   64  135
CONECT   64   65  136  137
CONECT   65   66   66   67
CONECT   67   68  138
CONECT   68   69   72  139
CONECT   69   70   71   71
CONECT   70  140  141
CONECT   72   73   74  142
CONECT   73  143  144  145
CONECT   74  146  147  148
END
Download

SMILES for HMDB0259338 (Tyr-gly-glu-pro-lys-leu-asp-ala-gly-val-NH2)

CC(C)CC(NC(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)C(CCC(O)=O)NC(=O)CNC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)NC(CC(O)=O)C(=O)NC(C)C(=O)NCC(=O)NC(C(C)C)C(N)=O
Download

INCHI for HMDB0259338 (Tyr-gly-glu-pro-lys-leu-asp-ala-gly-val-NH2)

InChI=1S/C47H74N12O15/c1-24(2)19-32(45(72)57-33(21-38(65)66)44(71)53-26(5)41(68)51-23-36(62)58-39(25(3)4)40(50)67)56-43(70)30(9-6-7-17-48)55-46(73)34-10-8-18-59(34)47(74)31(15-16-37(63)64)54-35(61)22-52-42(69)29(49)20-27-11-13-28(60)14-12-27/h11-14,24-26,29-34,39,60H,6-10,15-23,48-49H2,1-5H3,(H2,50,67)(H,51,68)(H,52,69)(H,53,71)(H,54,61)(H,55,73)(H,56,70)(H,57,72)(H,58,62)(H,63,64)(H,65,66)
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
5-[2-({5-amino-1-[(1-{[2-carboxy-1-({1-[({[1-(C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}-3-methylbutyl)-C-hydroxycarbonimidoyl]pentyl}-C-hydroxycarbonimidoyl)pyrrolidin-1-yl]-4-[(2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxyethylidene)amino]-5-oxopentanoateHMDB
Chemical FormulaC47H74N12O15
Average Molecular Weight1047.178
Monoisotopic Molecular Weight1046.539659731
IUPAC Name5-(2-{[5-amino-1-({1-[(1-{[1-({[(1-carbamoyl-2-methylpropyl)carbamoyl]methyl}carbamoyl)ethyl]carbamoyl}-2-carboxyethyl)carbamoyl]-3-methylbutyl}carbamoyl)pentyl]carbamoyl}pyrrolidin-1-yl)-4-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}-5-oxopentanoic acid
Traditional Name5-(2-{[5-amino-1-({1-[(1-{[1-({[(1-carbamoyl-2-methylpropyl)carbamoyl]methyl}carbamoyl)ethyl]carbamoyl}-2-carboxyethyl)carbamoyl]-3-methylbutyl}carbamoyl)pentyl]carbamoyl}pyrrolidin-1-yl)-4-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}-5-oxopentanoic acid
CAS Registry NumberNot Available
SMILES
CC(C)CC(NC(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)C(CCC(O)=O)NC(=O)CNC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)NC(CC(O)=O)C(=O)NC(C)C(=O)NCC(=O)NC(C(C)C)C(N)=O
InChI Identifier
InChI=1S/C47H74N12O15/c1-24(2)19-32(45(72)57-33(21-38(65)66)44(71)53-26(5)41(68)51-23-36(62)58-39(25(3)4)40(50)67)56-43(70)30(9-6-7-17-48)55-46(73)34-10-8-18-59(34)47(74)31(15-16-37(63)64)54-35(61)22-52-42(69)29(49)20-27-11-13-28(60)14-12-27/h11-14,24-26,29-34,39,60H,6-10,15-23,48-49H2,1-5H3,(H2,50,67)(H,51,68)(H,52,69)(H,53,71)(H,54,61)(H,55,73)(H,56,70)(H,57,72)(H,58,62)(H,63,64)(H,65,66)
InChI KeyKBSORCBSCSOBHH-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
  • Alpha peptide
  • Tyrosine or derivatives
  • Phenylalanine or derivatives
  • Aspartic acid or derivatives
  • Leucine or derivatives
  • Proline or derivatives
  • N-acyl-alpha amino acid or derivatives
  • Valine or derivatives
  • Alpha-amino acid amide
  • Alanine or derivatives
  • N-substituted-alpha-amino acid
  • Amphetamine or derivatives
  • Alpha-amino acid or derivatives
  • Pyrrolidine-2-carboxamide
  • N-acylpyrrolidine
  • Pyrrolidine carboxylic acid or derivatives
  • 1-hydroxy-2-unsubstituted benzenoid
  • Aralkylamine
  • Phenol
  • Monocyclic benzene moiety
  • Dicarboxylic acid or derivatives
  • Fatty amide
  • N-acyl-amine
  • Fatty acyl
  • Benzenoid
  • Pyrrolidine
  • Tertiary carboxylic acid amide
  • Amino acid or derivatives
  • Secondary carboxylic acid amide
  • Amino acid
  • Primary carboxylic acid amide
  • Carboxamide group
  • Organoheterocyclic compound
  • Azacycle
  • Carboxylic acid derivative
  • Carboxylic acid
  • Organooxygen compound
  • Organic oxygen compound
  • Organic oxide
  • Carbonyl group
  • Organic nitrogen compound
  • Primary amine
  • Primary aliphatic amine
  • Amine
  • Hydrocarbon derivative
  • 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
PropertyValueSource
logP-3ALOGPS
logP-9.2ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)3.38ChemAxon
pKa (Strongest Basic)10.27ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count14ChemAxon
Polar Surface Area443.07 ŲChemAxon
Rotatable Bond Count32ChemAxon
Refractivity260.1 m³·mol⁻¹ChemAxon
Polarizability107.52 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+320.20830932474
DeepCCS[M-H]-318.48430932474
DeepCCS[M-2H]-352.51730932474
DeepCCS[M+Na]+326.53730932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.1.92 minutes32390414
Predicted by Siyang on May 30, 202214.0773 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20227.69 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2175.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid132.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid202.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid164.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid135.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid382.8 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid463.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)1247.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid955.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid529.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1455.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid309.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid351.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate321.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA760.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water228.8 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
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 ID13364608
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound18381062
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 ]