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Showing metabocard for H-Tyr-gly-gly-phe-leu-arg-arg-ile-OH (HMDB0247371)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 00:22:40 UTC
Update Date2021-09-26 22:57:01 UTC
HMDB IDHMDB0247371
Secondary Accession NumbersNone
Metabolite Identification
Common NameH-Tyr-gly-gly-phe-leu-arg-arg-ile-OH
Description2-{[2-({2-[(2-{[2-({2-[(2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-5-carbamimidamido-1-hydroxypentylidene}amino)-5-carbamimidamido-1-hydroxypentylidene]amino}-3-methylpentanoic acid belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on 2-{[2-({2-[(2-{[2-({2-[(2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-5-carbamimidamido-1-hydroxypentylidene}amino)-5-carbamimidamido-1-hydroxypentylidene]amino}-3-methylpentanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). H-tyr-gly-gly-phe-leu-arg-arg-ile-oh is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically H-Tyr-gly-gly-phe-leu-arg-arg-ile-OH 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0247371 (H-Tyr-gly-gly-phe-leu-arg-arg-ile-OH)


  Mrv1652309112102222D          

 70 71  0  0  0  0            999 V2000
    8.5737  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7171  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 61 70  1  0  0  0  0
M  END
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3D MOL for HMDB0247371 (H-Tyr-gly-gly-phe-leu-arg-arg-ile-OH)

HMDB0251655
     RDKit          3D
Dynorphin (1-8)
142143  0  0  0  0  0  0  0  0999 V2000
   -8.2637    5.7751   -2.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8020    5.5019   -2.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3339    4.4681   -3.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8277    4.3383   -3.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9398    3.1207   -3.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6677    2.5559   -1.7248 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1106    1.2788   -1.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8308    0.5732   -2.5007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8772    0.8223   -0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2518   -0.4111    0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0971    0.7228    0.7297 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1725   -0.7181   -0.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9541   -2.0084   -1.4792 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3653    0.3518   -1.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9047    1.5944   -1.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2723    1.7065   -1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7796    2.8675   -0.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9155    3.8969   -0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4389    5.0671    0.3806 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5692    3.8036   -0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0797    2.6345   -0.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3919    3.0491   -3.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2061    2.5593   -2.5721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8148    3.5396   -4.6181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7710    5.0702   -1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3990    6.7869   -1.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7171    5.8772   -3.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2708    6.4568   -2.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5281    4.7958   -4.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0247371 (H-Tyr-gly-gly-phe-leu-arg-arg-ile-OH)


  Mrv1652309112102222D          

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M  END
> <DATABASE_ID>
HMDB0247371

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(N)CC1=CC=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C46H72N14O10/c1-5-27(4)38(44(69)70)60-41(66)33(14-10-20-53-46(50)51)57-40(65)32(13-9-19-52-45(48)49)58-42(67)34(21-26(2)3)59-43(68)35(23-28-11-7-6-8-12-28)56-37(63)25-54-36(62)24-55-39(64)31(47)22-29-15-17-30(61)18-16-29/h6-8,11-12,15-18,26-27,31-35,38,61H,5,9-10,13-14,19-25,47H2,1-4H3,(H,54,62)(H,55,64)(H,56,63)(H,57,65)(H,58,67)(H,59,68)(H,60,66)(H,69,70)(H4,48,49,52)(H4,50,51,53)

> <INCHI_KEY>
WRPLGMBDXVBPEG-UHFFFAOYSA-N

> <FORMULA>
C46H72N14O10

> <MOLECULAR_WEIGHT>
981.17

> <EXACT_MASS>
980.555584574

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
142

> <JCHEM_AVERAGE_POLARIZABILITY>
104.90701097188374

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-(2-{2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-methylpentanamido}-5-[(diaminomethylidene)amino]pentanamido)-5-[(diaminomethylidene)amino]pentanamido]-3-methylpentanoic acid

> <ALOGPS_LOGP>
-2.02

> <JCHEM_LOGP>
-4.700933681317749

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
9.470515065619105

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4744239219239823

> <JCHEM_PKA_STRONGEST_BASIC>
11.104213450474113

> <JCHEM_POLAR_SURFACE_AREA>
416.0499999999999

> <JCHEM_REFRACTIVITY>
257.3464000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-(2-{2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-methylpentanamido}-5-[(diaminomethylidene)amino]pentanamido)-5-[(diaminomethylidene)amino]pentanamido]-3-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0247371 (H-Tyr-gly-gly-phe-leu-arg-arg-ile-OH)

HMDB0251655
     RDKit          3D
Dynorphin (1-8)
142143  0  0  0  0  0  0  0  0999 V2000
   -8.2637    5.7751   -2.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8020    5.5019   -2.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3339    4.4681   -3.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8277    4.3383   -3.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9398    3.1207   -3.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6677    2.5559   -1.7248 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1106    1.2788   -1.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8308    0.5732   -2.5007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8772    0.8223   -0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1402    0.9527    0.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2462    0.1152    0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5231    0.2502    0.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9190    1.6307    0.9160 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9801    2.1332    0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1409    3.5515    0.5807 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0050    1.4365   -0.2532 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3296   -0.5107   -0.0607 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0482   -0.7204    0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3779    0.2393    0.8370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4319   -2.0944    0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3964   -3.0162    1.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8365   -4.3990    1.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8384   -5.3221    2.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2393   -6.6497    2.2657 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0835   -7.4570    1.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5040   -8.7400    1.4269 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5113   -7.0352   -0.0069 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1267   -2.1264    1.0902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9146   -2.2566    0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0830   -2.3420   -0.9370 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4259   -2.2884    0.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1057   -3.6151    1.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5367   -4.6640    1.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2848   -4.3290    3.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5411   -5.5126    1.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3768   -1.4959    0.0135 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2875   -0.6051    0.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2405   -0.5080    1.8805 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2990    0.2124   -0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7015    1.1865   -1.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8105    2.1903   -0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4474    1.9170   -0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4128    2.8376    0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1370    4.0624    0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4680    4.3262    0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429    3.3981   -0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1267    0.9381    0.8594 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3650    0.3011    1.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7066   -0.7991    0.7300 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3061    0.9051    2.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4329    0.0646    2.4620 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4075   -0.2995    1.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3042    0.1581    0.3272 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5194   -1.2231    1.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4305   -1.4540    0.8107 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2518   -0.4111    0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0971    0.7228    0.7297 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1725   -0.7181   -0.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9541   -2.0084   -1.4792 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3653    0.3518   -1.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9047    1.5944   -1.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2723    1.7065   -1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7796    2.8675   -0.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9155    3.8969   -0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4389    5.0671    0.3806 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5692    3.8036   -0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0797    2.6345   -0.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3919    3.0491   -3.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2061    2.5593   -2.5721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8148    3.5396   -4.6181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7710    5.0702   -1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3990    6.7869   -1.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7171    5.8772   -3.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2708    6.4568   -2.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4472    5.2894   -1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5281    4.7958   -4.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3706    3.6618   -3.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3182    5.3088   -2.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6677    3.8303   -2.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4562    2.4201   -3.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9130    3.1681   -0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1501    1.5747    0.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4641    2.0112    0.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9874    0.7254    1.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9070   -0.9380    0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4757    0.4880   -0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3571   -0.0680    1.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2908   -0.4251    0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5215    3.9729    1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8642    4.1623   -0.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8537    1.1245    0.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9620    1.2106   -1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9304   -1.2901   -0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3624   -2.4296   -0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6616   -2.6166    2.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3561   -3.1099    0.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5398   -4.8634    0.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9456   -4.3691    2.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0667   -4.9506    3.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7719   -5.4458    1.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8986   -9.1458    0.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6745   -9.2995    2.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9883   -7.3609   -0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3251   -6.4128   -0.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9931   -2.0507    2.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4525   -1.8127    1.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1819   -3.4444    1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -4.0370   -0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4266   -5.4295    1.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8138   -4.0873    3.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9296   -3.5296    3.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4422   -5.2110    3.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9636   -0.5443   -0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0760    0.5831   -1.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4541    1.6720   -1.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0816    0.9532   -0.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4677    2.6286    0.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3935    3.6526   -0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8740    1.8464    1.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7377    1.0531    3.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5555   -0.3176    3.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1019   -2.1819    2.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4947    5.1590    1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9368    4.6438   -0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0248    2.5598   -1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1656    3.4099   -5.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 20 94  1  0
 21 95  1  0
 21 96  1  0
 22 97  1  0
 22 98  1  0
 23 99  1  0
 23100  1  0
 26101  1  0
 26102  1  0
 27103  1  0
 27104  1  0
 28105  1  0
 31106  1  0
 32107  1  0
 32108  1  0
 33109  1  0
 34110  1  0
 34111  1  0
 34112  1  0
 35113  1  0
 35114  1  0
 35115  1  0
 36116  1  0
 39117  1  0
 40118  1  0
 40119  1  0
 42120  1  0
 43121  1  0
 44122  1  0
 45123  1  0
 46124  1  0
 47125  1  0
 50126  1  0
 50127  1  0
 51128  1  0
 54129  1  0
 54130  1  0
 55131  1  0
 58132  1  0
 59133  1  0
 59134  1  0
 60135  1  0
 60136  1  0
 62137  1  0
 63138  1  0
 65139  1  0
 66140  1  0
 67141  1  0
 70142  1  0
M  END
Download

PDB for HMDB0247371 (H-Tyr-gly-gly-phe-leu-arg-arg-ile-OH)

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      16.004 -30.800   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.338 -30.030   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.672 -30.800   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.672 -32.340   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.005 -30.030   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.005 -28.490   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      21.339 -27.720   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      18.672 -27.720   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      21.339 -30.800   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      22.673 -30.030   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      22.673 -28.490   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      24.006 -30.800   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.006 -32.340   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.340 -33.110   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      25.340 -34.650   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      24.006 -35.420   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      24.006 -36.960   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      22.673 -37.730   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0      25.340 -37.730   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0      25.340 -30.030   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      26.674 -30.800   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      26.674 -32.340   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      28.007 -30.030   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      28.007 -28.490   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      29.341 -27.720   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      29.341 -26.180   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      30.675 -25.410   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      30.675 -23.870   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      32.008 -23.100   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0      29.341 -23.100   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0      29.341 -30.800   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      30.675 -30.030   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      30.675 -28.490   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      32.008 -30.800   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      32.008 -32.340   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      30.675 -33.110   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      30.675 -34.650   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      29.341 -32.340   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0      33.342 -30.030   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      34.676 -30.800   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      34.676 -32.340   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      36.009 -30.030   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      36.009 -28.490   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      34.676 -27.720   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      33.342 -28.490   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      32.008 -27.720   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      32.008 -26.180   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      33.342 -25.410   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      34.676 -26.180   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0      37.343 -30.800   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0      38.677 -30.030   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      38.677 -28.490   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      40.010 -30.800   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0      41.344 -30.030   0.000  0.00  0.00           N+0
HETATM   55  C   UNK     0      42.678 -30.800   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      42.678 -32.340   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      44.011 -30.030   0.000  0.00  0.00           C+0
HETATM   58  N   UNK     0      45.345 -30.800   0.000  0.00  0.00           N+0
HETATM   59  C   UNK     0      46.679 -30.030   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      46.679 -28.490   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      48.012 -30.800   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      49.346 -30.030   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      50.680 -30.800   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      52.013 -30.030   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      53.347 -30.800   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      53.347 -32.340   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      52.013 -33.110   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      50.680 -32.340   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      54.681 -33.110   0.000  0.00  0.00           O+0
HETATM   70  N   UNK     0      48.012 -32.340   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    9                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    5   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   20                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   12   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   31                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   23   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   34   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   50                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   44                                                       
CONECT   50   42   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62   70                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64   68                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67   69                                                  
CONECT   67   66   68                                                       
CONECT   68   67   63                                                       
CONECT   69   66                                                            
CONECT   70   61                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  142    0
END
Download

3D PDB for HMDB0247371 (H-Tyr-gly-gly-phe-leu-arg-arg-ile-OH)

COMPND    HMDB0251655
HETATM    1  C1  UNL     1      -8.264   5.775  -2.227  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.802   5.502  -2.229  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.334   4.468  -3.215  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.828   4.338  -3.052  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.940   3.121  -3.029  1.00  0.00           C  
HETATM    6  N1  UNL     1      -6.668   2.556  -1.725  1.00  0.00           N  
HETATM    7  C6  UNL     1      -6.111   1.279  -1.505  1.00  0.00           C  
HETATM    8  O1  UNL     1      -5.831   0.573  -2.501  1.00  0.00           O  
HETATM    9  C7  UNL     1      -5.877   0.822  -0.125  1.00  0.00           C  
HETATM   10  C8  UNL     1      -7.140   0.953   0.669  1.00  0.00           C  
HETATM   11  C9  UNL     1      -8.246   0.115   0.070  1.00  0.00           C  
HETATM   12  C10 UNL     1      -9.523   0.250   0.896  1.00  0.00           C  
HETATM   13  N2  UNL     1      -9.919   1.631   0.916  1.00  0.00           N  
HETATM   14  C11 UNL     1     -10.980   2.133   0.425  1.00  0.00           C  
HETATM   15  N3  UNL     1     -11.141   3.552   0.581  1.00  0.00           N  
HETATM   16  N4  UNL     1     -12.005   1.436  -0.253  1.00  0.00           N  
HETATM   17  N5  UNL     1      -5.330  -0.511  -0.061  1.00  0.00           N  
HETATM   18  C12 UNL     1      -4.048  -0.720   0.451  1.00  0.00           C  
HETATM   19  O2  UNL     1      -3.378   0.239   0.837  1.00  0.00           O  
HETATM   20  C13 UNL     1      -3.432  -2.094   0.563  1.00  0.00           C  
HETATM   21  C14 UNL     1      -4.396  -3.016   1.246  1.00  0.00           C  
HETATM   22  C15 UNL     1      -3.836  -4.399   1.432  1.00  0.00           C  
HETATM   23  C16 UNL     1      -4.838  -5.322   2.106  1.00  0.00           C  
HETATM   24  N6  UNL     1      -4.239  -6.650   2.266  1.00  0.00           N  
HETATM   25  C17 UNL     1      -4.083  -7.457   1.281  1.00  0.00           C  
HETATM   26  N7  UNL     1      -3.504  -8.740   1.427  1.00  0.00           N  
HETATM   27  N8  UNL     1      -4.511  -7.035  -0.007  1.00  0.00           N  
HETATM   28  N9  UNL     1      -2.127  -2.126   1.090  1.00  0.00           N  
HETATM   29  C18 UNL     1      -0.915  -2.257   0.311  1.00  0.00           C  
HETATM   30  O3  UNL     1      -1.083  -2.342  -0.937  1.00  0.00           O  
HETATM   31  C19 UNL     1       0.426  -2.288   0.843  1.00  0.00           C  
HETATM   32  C20 UNL     1       1.106  -3.615   1.001  1.00  0.00           C  
HETATM   33  C21 UNL     1       0.537  -4.664   1.836  1.00  0.00           C  
HETATM   34  C22 UNL     1       0.285  -4.329   3.286  1.00  0.00           C  
HETATM   35  C23 UNL     1      -0.541  -5.513   1.269  1.00  0.00           C  
HETATM   36  N10 UNL     1       1.377  -1.496   0.014  1.00  0.00           N  
HETATM   37  C24 UNL     1       2.287  -0.605   0.636  1.00  0.00           C  
HETATM   38  O4  UNL     1       2.240  -0.508   1.881  1.00  0.00           O  
HETATM   39  C25 UNL     1       3.299   0.212  -0.107  1.00  0.00           C  
HETATM   40  C26 UNL     1       2.701   1.187  -1.059  1.00  0.00           C  
HETATM   41  C27 UNL     1       1.811   2.190  -0.453  1.00  0.00           C  
HETATM   42  C28 UNL     1       0.447   1.917  -0.292  1.00  0.00           C  
HETATM   43  C29 UNL     1      -0.413   2.838   0.259  1.00  0.00           C  
HETATM   44  C30 UNL     1       0.137   4.062   0.653  1.00  0.00           C  
HETATM   45  C31 UNL     1       1.468   4.326   0.495  1.00  0.00           C  
HETATM   46  C32 UNL     1       2.343   3.398  -0.062  1.00  0.00           C  
HETATM   47  N11 UNL     1       4.127   0.938   0.859  1.00  0.00           N  
HETATM   48  C33 UNL     1       5.365   0.301   1.228  1.00  0.00           C  
HETATM   49  O5  UNL     1       5.707  -0.799   0.730  1.00  0.00           O  
HETATM   50  C34 UNL     1       6.306   0.905   2.226  1.00  0.00           C  
HETATM   51  N12 UNL     1       7.433   0.065   2.462  1.00  0.00           N  
HETATM   52  C35 UNL     1       8.407  -0.299   1.481  1.00  0.00           C  
HETATM   53  O6  UNL     1       8.304   0.158   0.327  1.00  0.00           O  
HETATM   54  C36 UNL     1       9.519  -1.223   1.874  1.00  0.00           C  
HETATM   55  N13 UNL     1      10.430  -1.454   0.811  1.00  0.00           N  
HETATM   56  C37 UNL     1      11.252  -0.411   0.225  1.00  0.00           C  
HETATM   57  O7  UNL     1      11.097   0.723   0.730  1.00  0.00           O  
HETATM   58  C38 UNL     1      12.172  -0.718  -0.861  1.00  0.00           C  
HETATM   59  N14 UNL     1      11.954  -2.008  -1.479  1.00  0.00           N  
HETATM   60  C39 UNL     1      12.365   0.352  -1.889  1.00  0.00           C  
HETATM   61  C40 UNL     1      12.905   1.594  -1.274  1.00  0.00           C  
HETATM   62  C41 UNL     1      14.272   1.706  -1.009  1.00  0.00           C  
HETATM   63  C42 UNL     1      14.780   2.868  -0.457  1.00  0.00           C  
HETATM   64  C43 UNL     1      13.915   3.897  -0.179  1.00  0.00           C  
HETATM   65  O8  UNL     1      14.439   5.067   0.381  1.00  0.00           O  
HETATM   66  C44 UNL     1      12.569   3.804  -0.434  1.00  0.00           C  
HETATM   67  C45 UNL     1      12.080   2.634  -0.986  1.00  0.00           C  
HETATM   68  C46 UNL     1      -8.392   3.049  -3.378  1.00  0.00           C  
HETATM   69  O9  UNL     1      -9.206   2.559  -2.572  1.00  0.00           O  
HETATM   70  O10 UNL     1      -8.815   3.540  -4.618  1.00  0.00           O  
HETATM   71  H1  UNL     1      -8.771   5.070  -1.562  1.00  0.00           H  
HETATM   72  H2  UNL     1      -8.399   6.787  -1.734  1.00  0.00           H  
HETATM   73  H3  UNL     1      -8.717   5.877  -3.217  1.00  0.00           H  
HETATM   74  H4  UNL     1      -6.271   6.457  -2.529  1.00  0.00           H  
HETATM   75  H5  UNL     1      -6.447   5.289  -1.204  1.00  0.00           H  
HETATM   76  H6  UNL     1      -6.528   4.796  -4.262  1.00  0.00           H  
HETATM   77  H7  UNL     1      -4.371   3.662  -3.803  1.00  0.00           H  
HETATM   78  H8  UNL     1      -4.318   5.309  -2.967  1.00  0.00           H  
HETATM   79  H9  UNL     1      -4.668   3.830  -2.054  1.00  0.00           H  
HETATM   80  H10 UNL     1      -6.456   2.420  -3.770  1.00  0.00           H  
HETATM   81  H11 UNL     1      -6.913   3.168  -0.914  1.00  0.00           H  
HETATM   82  H12 UNL     1      -5.150   1.575   0.312  1.00  0.00           H  
HETATM   83  H13 UNL     1      -7.464   2.011   0.640  1.00  0.00           H  
HETATM   84  H14 UNL     1      -6.987   0.725   1.750  1.00  0.00           H  
HETATM   85  H15 UNL     1      -7.907  -0.938   0.030  1.00  0.00           H  
HETATM   86  H16 UNL     1      -8.476   0.488  -0.939  1.00  0.00           H  
HETATM   87  H17 UNL     1      -9.357  -0.068   1.954  1.00  0.00           H  
HETATM   88  H18 UNL     1     -10.291  -0.425   0.465  1.00  0.00           H  
HETATM   89  H19 UNL     1     -11.521   3.973   1.455  1.00  0.00           H  
HETATM   90  H20 UNL     1     -10.864   4.162  -0.222  1.00  0.00           H  
HETATM   91  H21 UNL     1     -12.854   1.124   0.262  1.00  0.00           H  
HETATM   92  H22 UNL     1     -11.962   1.211  -1.276  1.00  0.00           H  
HETATM   93  H23 UNL     1      -5.930  -1.290  -0.411  1.00  0.00           H  
HETATM   94  H24 UNL     1      -3.362  -2.430  -0.519  1.00  0.00           H  
HETATM   95  H25 UNL     1      -4.662  -2.617   2.251  1.00  0.00           H  
HETATM   96  H26 UNL     1      -5.356  -3.110   0.681  1.00  0.00           H  
HETATM   97  H27 UNL     1      -3.540  -4.863   0.477  1.00  0.00           H  
HETATM   98  H28 UNL     1      -2.946  -4.369   2.104  1.00  0.00           H  
HETATM   99  H29 UNL     1      -5.067  -4.951   3.127  1.00  0.00           H  
HETATM  100  H30 UNL     1      -5.772  -5.446   1.561  1.00  0.00           H  
HETATM  101  H31 UNL     1      -2.899  -9.146   0.685  1.00  0.00           H  
HETATM  102  H32 UNL     1      -3.674  -9.299   2.279  1.00  0.00           H  
HETATM  103  H33 UNL     1      -3.988  -7.361  -0.869  1.00  0.00           H  
HETATM  104  H34 UNL     1      -5.325  -6.413  -0.159  1.00  0.00           H  
HETATM  105  H35 UNL     1      -1.993  -2.051   2.121  1.00  0.00           H  
HETATM  106  H36 UNL     1       0.452  -1.813   1.840  1.00  0.00           H  
HETATM  107  H37 UNL     1       2.182  -3.444   1.312  1.00  0.00           H  
HETATM  108  H38 UNL     1       1.238  -4.037  -0.044  1.00  0.00           H  
HETATM  109  H39 UNL     1       1.427  -5.430   1.939  1.00  0.00           H  
HETATM  110  H40 UNL     1      -0.814  -4.087   3.423  1.00  0.00           H  
HETATM  111  H41 UNL     1       0.930  -3.530   3.657  1.00  0.00           H  
HETATM  112  H42 UNL     1       0.442  -5.211   3.951  1.00  0.00           H  
HETATM  113  H43 UNL     1      -1.167  -5.016   0.518  1.00  0.00           H  
HETATM  114  H44 UNL     1      -0.128  -6.417   0.720  1.00  0.00           H  
HETATM  115  H45 UNL     1      -1.208  -5.976   2.031  1.00  0.00           H  
HETATM  116  H46 UNL     1       1.404  -1.566  -1.020  1.00  0.00           H  
HETATM  117  H47 UNL     1       3.964  -0.544  -0.586  1.00  0.00           H  
HETATM  118  H48 UNL     1       2.076   0.583  -1.787  1.00  0.00           H  
HETATM  119  H49 UNL     1       3.454   1.672  -1.722  1.00  0.00           H  
HETATM  120  H50 UNL     1       0.082   0.953  -0.613  1.00  0.00           H  
HETATM  121  H51 UNL     1      -1.468   2.629   0.382  1.00  0.00           H  
HETATM  122  H52 UNL     1      -0.540   4.780   1.084  1.00  0.00           H  
HETATM  123  H53 UNL     1       1.922   5.280   0.796  1.00  0.00           H  
HETATM  124  H54 UNL     1       3.394   3.653  -0.173  1.00  0.00           H  
HETATM  125  H55 UNL     1       3.874   1.846   1.277  1.00  0.00           H  
HETATM  126  H56 UNL     1       5.738   1.053   3.140  1.00  0.00           H  
HETATM  127  H57 UNL     1       6.694   1.857   1.791  1.00  0.00           H  
HETATM  128  H58 UNL     1       7.556  -0.318   3.445  1.00  0.00           H  
HETATM  129  H59 UNL     1      10.050  -0.790   2.778  1.00  0.00           H  
HETATM  130  H60 UNL     1       9.102  -2.182   2.221  1.00  0.00           H  
HETATM  131  H61 UNL     1      10.533  -2.434   0.405  1.00  0.00           H  
HETATM  132  H62 UNL     1      13.207  -0.839  -0.371  1.00  0.00           H  
HETATM  133  H63 UNL     1      11.329  -1.950  -2.312  1.00  0.00           H  
HETATM  134  H64 UNL     1      12.827  -2.547  -1.650  1.00  0.00           H  
HETATM  135  H65 UNL     1      11.376   0.603  -2.349  1.00  0.00           H  
HETATM  136  H66 UNL     1      13.083   0.018  -2.678  1.00  0.00           H  
HETATM  137  H67 UNL     1      14.898   0.869  -1.248  1.00  0.00           H  
HETATM  138  H68 UNL     1      15.841   2.969  -0.244  1.00  0.00           H  
HETATM  139  H69 UNL     1      14.495   5.159   1.400  1.00  0.00           H  
HETATM  140  H70 UNL     1      11.937   4.644  -0.199  1.00  0.00           H  
HETATM  141  H71 UNL     1      11.025   2.560  -1.206  1.00  0.00           H  
HETATM  142  H72 UNL     1      -8.166   3.410  -5.400  1.00  0.00           H  
CONECT    1    2   71   72   73
CONECT    2    3   74   75
CONECT    3    4    5   76
CONECT    4   77   78   79
CONECT    5    6   68   80
CONECT    6    7   81
CONECT    7    8    8    9
CONECT    9   10   17   82
CONECT   10   11   83   84
CONECT   11   12   85   86
CONECT   12   13   87   88
CONECT   13   14   14
CONECT   14   15   16
CONECT   15   89   90
CONECT   16   91   92
CONECT   17   18   93
CONECT   18   19   19   20
CONECT   20   21   28   94
CONECT   21   22   95   96
CONECT   22   23   97   98
CONECT   23   24   99  100
CONECT   24   25   25
CONECT   25   26   27
CONECT   26  101  102
CONECT   27  103  104
CONECT   28   29  105
CONECT   29   30   30   31
CONECT   31   32   36  106
CONECT   32   33  107  108
CONECT   33   34   35  109
CONECT   34  110  111  112
CONECT   35  113  114  115
CONECT   36   37  116
CONECT   37   38   38   39
CONECT   39   40   47  117
CONECT   40   41  118  119
CONECT   41   42   42   46
CONECT   42   43  120
CONECT   43   44   44  121
CONECT   44   45  122
CONECT   45   46   46  123
CONECT   46  124
CONECT   47   48  125
CONECT   48   49   49   50
CONECT   50   51  126  127
CONECT   51   52  128
CONECT   52   53   53   54
CONECT   54   55  129  130
CONECT   55   56  131
CONECT   56   57   57   58
CONECT   58   59   60  132
CONECT   59  133  134
CONECT   60   61  135  136
CONECT   61   62   62   67
CONECT   62   63  137
CONECT   63   64   64  138
CONECT   64   65   66
CONECT   65  139
CONECT   66   67   67  140
CONECT   67  141
CONECT   68   69   69   70
CONECT   70  142
END
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SMILES for HMDB0247371 (H-Tyr-gly-gly-phe-leu-arg-arg-ile-OH)

CCC(C)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(N)CC1=CC=C(O)C=C1)C(O)=O
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INCHI for HMDB0247371 (H-Tyr-gly-gly-phe-leu-arg-arg-ile-OH)

InChI=1S/C46H72N14O10/c1-5-27(4)38(44(69)70)60-41(66)33(14-10-20-53-46(50)51)57-40(65)32(13-9-19-52-45(48)49)58-42(67)34(21-26(2)3)59-43(68)35(23-28-11-7-6-8-12-28)56-37(63)25-54-36(62)24-55-39(64)31(47)22-29-15-17-30(61)18-16-29/h6-8,11-12,15-18,26-27,31-35,38,61H,5,9-10,13-14,19-25,47H2,1-4H3,(H,54,62)(H,55,64)(H,56,63)(H,57,65)(H,58,67)(H,59,68)(H,60,66)(H,69,70)(H4,48,49,52)(H4,50,51,53)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-{[2-({2-[(2-{[2-({2-[(2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-5-carbamimidamido-1-hydroxypentylidene}amino)-5-carbamimidamido-1-hydroxypentylidene]amino}-3-methylpentanoateGenerator
Tyrosyl-glycyl-glycyl-phenylalanyl--leucyl-arginyl-arginyl-isoleucineMeSH
PH-8PMeSH
Tyr-gly-gly-phe-leu-arg-arg-ileMeSH
Dynorphin (1-8)MeSH
Chemical FormulaC46H72N14O10
Average Molecular Weight981.17
Monoisotopic Molecular Weight980.555584574
IUPAC Name2-[2-(2-{2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-methylpentanamido}-5-[(diaminomethylidene)amino]pentanamido)-5-[(diaminomethylidene)amino]pentanamido]-3-methylpentanoic acid
Traditional Name2-[2-(2-{2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-methylpentanamido}-5-[(diaminomethylidene)amino]pentanamido)-5-[(diaminomethylidene)amino]pentanamido]-3-methylpentanoic acid
CAS Registry NumberNot Available
SMILES
CCC(C)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(N)CC1=CC=C(O)C=C1)C(O)=O
InChI Identifier
InChI=1S/C46H72N14O10/c1-5-27(4)38(44(69)70)60-41(66)33(14-10-20-53-46(50)51)57-40(65)32(13-9-19-52-45(48)49)58-42(67)34(21-26(2)3)59-43(68)35(23-28-11-7-6-8-12-28)56-37(63)25-54-36(62)24-55-39(64)31(47)22-29-15-17-30(61)18-16-29/h6-8,11-12,15-18,26-27,31-35,38,61H,5,9-10,13-14,19-25,47H2,1-4H3,(H,54,62)(H,55,64)(H,56,63)(H,57,65)(H,58,67)(H,59,68)(H,60,66)(H,69,70)(H4,48,49,52)(H4,50,51,53)
InChI KeyWRPLGMBDXVBPEG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentOligopeptides
Alternative Parents
Substituents
  • Alpha-oligopeptide
  • Tyrosine or derivatives
  • Phenylalanine or derivatives
  • Isoleucine or derivatives
  • Leucine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • Alpha-amino acid amide
  • N-substituted-alpha-amino acid
  • Amphetamine or derivatives
  • Alpha-amino acid or derivatives
  • Aralkylamine
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Fatty acyl
  • Fatty amide
  • N-acyl-amine
  • Benzenoid
  • Monocyclic benzene moiety
  • Amino acid or derivatives
  • Amino acid
  • Carboxamide group
  • Guanidine
  • Secondary carboxylic acid amide
  • Propargyl-type 1,3-dipolar organic compound
  • Monocarboxylic acid or derivatives
  • Organic 1,3-dipolar compound
  • Carboxylic acid
  • Carboximidamide
  • Primary aliphatic amine
  • Amine
  • Organic oxide
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Primary amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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-2ALOGPS
logP-4.7ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)3.47ChemAxon
pKa (Strongest Basic)11.1ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count14ChemAxon
Polar Surface Area416.05 ŲChemAxon
Rotatable Bond Count31ChemAxon
Refractivity257.35 m³·mol⁻¹ChemAxon
Polarizability104.91 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]+305.67130932474
DeepCCS[M-H]-303.77630932474
DeepCCS[M-2H]-337.75530932474
DeepCCS[M+Na]+311.77630932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - H-Tyr-gly-gly-phe-leu-arg-arg-ile-OH 10V, Positive-QTOFsplash10-000i-0100100039-2b29ba37b0bbaf6217f22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - H-Tyr-gly-gly-phe-leu-arg-arg-ile-OH 20V, Positive-QTOFsplash10-03k9-5200261196-3a8ab34d1745193c1b3c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - H-Tyr-gly-gly-phe-leu-arg-arg-ile-OH 40V, Positive-QTOFsplash10-03di-7910000031-e71a36f5ae9e9ef217e22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - H-Tyr-gly-gly-phe-leu-arg-arg-ile-OH 10V, Negative-QTOFsplash10-004i-0000000029-5427ec16787796bbb2092021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - H-Tyr-gly-gly-phe-leu-arg-arg-ile-OH 20V, Negative-QTOFsplash10-001i-1300000079-e4ea8389862e6cea6f252021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - H-Tyr-gly-gly-phe-leu-arg-arg-ile-OH 40V, Negative-QTOFsplash10-08fv-4902143021-33f139995617e9b1717e2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart 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 ID2908214
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3675462
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 ]