Hmdb loader

Showing metabocard for Vasopressin (HMDB0001980)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (11) Show 11 proteinsXML
enzymes (11) Show 11 proteins
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2006-05-22 14:17:30 UTC
Update Date2021-09-14 15:46:38 UTC
HMDB IDHMDB0001980
Secondary Accession Numbers
  • HMDB0002781
  • HMDB01980
  • HMDB02781
Metabolite Identification
Common NameVasopressin
DescriptionVasopressin, also known as pitressin or ADH, 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. Vasopressin is a very strong basic compound (based on its pKa). In humans, vasopressin is involved in vasopressin regulation of water homeostasis. In other words, vasopressin is secreted in spite of the presence of hypoosmolality (hyponatremia) when the arterial blood volume is low.
Structure
Data?1582752221
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0001980 (Vasopressin)


  Mrv0541 02231219182D          

 73 76  0  0  1  0            999 V2000
   14.3222  -11.1533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3222  -11.9771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7503  -11.1533    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.0354  -10.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1783  -11.9771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1783  -11.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4633  -10.7396    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.0717  -14.6354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7847  -14.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5015  -14.6445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4985  -11.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0865  -12.6902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4985  -13.4051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0420  -13.4051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4376  -12.7011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0420  -11.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3604  -13.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3604  -14.2253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   17.2164  -14.2307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6073  -10.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0789  -11.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6065   -9.9166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2748   -9.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0214   -8.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9399   -9.4329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 16 72  2  0  0  0  0
  5 73  1  1  0  0  0
M  END
Download

3D MOL for HMDB0001980 (Vasopressin)

HMDB0001980
     RDKit          3D
Vasopressin
138141  0  0  0  0  0  0  0  0999 V2000
   11.3177    1.1371    0.4638 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0716    1.8961    1.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6428    1.9606    2.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0244    0.6538    2.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9797   -0.2698    1.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1933    0.2984    0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8150    0.5487    0.4390 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0830    1.6375   -0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7382    2.3631   -0.9219 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110    2.0487    0.2265 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6568    3.5938    0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1926    3.7538    1.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9691    2.4052    2.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1548    1.6512    1.4707 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1033    0.8298    1.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8152    0.6971    3.0795 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2106    0.0415    0.9042 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6270    1.0763   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1838    1.0473   -0.0179 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9909    2.0694   -1.7200 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1604    3.3531   -1.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5924    2.9098   -1.5024 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0402    3.7118   -2.5987 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4384    3.0097   -0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1538    4.0641    0.3901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4364    2.1637    0.1733 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5523    1.5738   -0.4861 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4036    2.4832   -1.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9945    3.5776   -0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0699    0.5117   -1.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6876   -1.3029    0.3175 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2083   -2.7424    0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6501   -2.8415    0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6000   -2.6245    1.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9665   -2.7262    0.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3824   -3.0481   -0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4427   -3.2737   -1.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1042   -3.1612   -1.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3604   -0.5239    2.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1095   -1.7057    0.5789 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5615   -3.0323    0.4938 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8793   -3.4313   -0.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380   -3.4979   -2.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2088   -2.2804   -2.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0779   -2.3227   -3.7478 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9856   -1.1541   -2.1312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6749   -3.3557    1.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3820   -3.1923    2.7603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3844   -3.7590    1.8054 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9265   -3.1744    1.6636 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5779   -3.2865    0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7464   -4.7120   -0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3381   -5.7624    0.7418 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2780   -4.8939   -1.2327 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0442   -1.8224    2.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0380   -1.8288    3.5654 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1528   -0.5728    1.6811 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2784   -0.6146   -1.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4442   -1.5215   -1.3115 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3128   -0.4565   -2.1163 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4874   -1.2519   -3.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7432   -2.6778   -3.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8537   -3.3811   -1.8779 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8857   -3.3700   -4.1551 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1892    1.7220   -0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2471    0.6892    0.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7385    1.5468    2.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4389    2.9596    1.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1087    2.4853    1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5414    2.6550    2.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5875    0.1018    3.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0001980 (Vasopressin)


  Mrv0541 02231219182D          

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M  END
> <DATABASE_ID>
HMDB0001980

> <DATABASE_NAME>
hmdb

> <SMILES>
NCCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C46H65N13O12S2/c47-17-5-4-9-29(40(65)52-22-38(51)63)54-45(70)35-10-6-18-59(35)46(71)34-24-73-72-23-28(48)39(64)55-31(20-26-11-13-27(60)14-12-26)43(68)56-32(19-25-7-2-1-3-8-25)42(67)53-30(15-16-36(49)61)41(66)57-33(21-37(50)62)44(69)58-34/h1-3,7-8,11-14,28-35,60H,4-6,9-10,15-24,47-48H2,(H2,49,61)(H2,50,62)(H2,51,63)(H,52,65)(H,53,67)(H,54,70)(H,55,64)(H,56,68)(H,57,66)(H,58,69)/t28-,29?,30-,31-,32-,33-,34-,35-/m0/s1

> <INCHI_KEY>
BJFIDCADFRDPIO-ZCCHBGLBSA-N

> <FORMULA>
C46H65N13O12S2

> <MOLECULAR_WEIGHT>
1056.218

> <EXACT_MASS>
1055.431705989

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
107.34016791926672

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.14

> <JCHEM_LOGP>
-6.77384258042907

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
11.457963844296293

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.426739674150559

> <JCHEM_PKA_STRONGEST_BASIC>
10.259818247509296

> <JCHEM_POLAR_SURFACE_AREA>
425.54999999999995

> <JCHEM_REFRACTIVITY>
266.7724

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.97e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0001980 (Vasopressin)

HMDB0001980
     RDKit          3D
Vasopressin
138141  0  0  0  0  0  0  0  0999 V2000
   11.3177    1.1371    0.4638 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0716    1.8961    1.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6428    1.9606    2.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0244    0.6538    2.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9797   -0.2698    1.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1933    0.2984    0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8150    0.5487    0.4390 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0830    1.6375   -0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7382    2.3631   -0.9219 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110    2.0487    0.2265 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6568    3.5938    0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1926    3.7538    1.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9691    2.4052    2.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1548    1.6512    1.4707 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1033    0.8298    1.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8152    0.6971    3.0795 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2106    0.0415    0.9042 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6270    1.0763   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1838    1.0473   -0.0179 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9909    2.0694   -1.7200 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1604    3.3531   -1.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5924    2.9098   -1.5024 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0402    3.7118   -2.5987 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4384    3.0097   -0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1538    4.0641    0.3901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4364    2.1637    0.1733 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5523    1.5738   -0.4861 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4036    2.4832   -1.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9945    3.5776   -0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4084    4.7941   -0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0149    5.7806    0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2324    5.5735    1.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8602    6.5359    1.8255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8381    4.3678    0.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2285    3.3932    0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0699    0.5117   -1.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8413    0.8294   -2.6472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8664   -0.8246   -1.0017 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6876   -1.3029    0.3175 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2083   -2.7424    0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6501   -2.8415    0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6000   -2.6245    1.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9665   -2.7262    0.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3824   -3.0481   -0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4427   -3.2737   -1.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1042   -3.1612   -1.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3589   -1.2184    0.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3604   -0.5239    2.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1095   -1.7057    0.5789 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5615   -3.0323    0.4938 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8793   -3.4313   -0.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380   -3.4979   -2.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2088   -2.2804   -2.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0779   -2.3227   -3.7478 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9856   -1.1541   -2.1312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6749   -3.3557    1.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3820   -3.1923    2.7603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3844   -3.7590    1.8054 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9265   -3.1744    1.6636 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5779   -3.2865    0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7464   -4.7120   -0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3381   -5.7624    0.7418 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2780   -4.8939   -1.2327 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0442   -1.8224    2.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0380   -1.8288    3.5654 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1528   -0.5728    1.6811 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2784   -0.6146   -1.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4442   -1.5215   -1.3115 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3128   -0.4565   -2.1163 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4874   -1.2519   -3.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7432   -2.6778   -3.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8537   -3.3811   -1.8779 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8857   -3.3700   -4.1551 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1892    1.7220   -0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2471    0.6892    0.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7385    1.5468    2.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4389    2.9596    1.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1087    2.4853    1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5414    2.6550    2.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5875    0.1018    3.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9711    0.7734    2.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4907   -1.2615    1.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0005   -0.5905    0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6618    1.2426   -0.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -0.0995    1.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    1.8404   -0.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6288    3.9541    0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2965    4.0754   -0.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119    4.5642    2.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2664    4.0382    1.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9368    1.9408    2.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4086    2.6257    3.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8793   -0.6512    0.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9270    2.1094    0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9896    0.8531   -1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8898    4.2733   -1.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0733    3.4928   -0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4919    1.8765   -1.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5067    3.1330   -3.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2994    4.3462   -2.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3884    1.8919    1.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2461    1.0250    0.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2584    1.8688   -1.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9164    2.8540   -2.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4639    5.0257   -0.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5655    6.7636    0.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7383    6.3848    2.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8104    4.1909    1.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7305    2.4423    0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8550   -1.5532   -1.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4520   -0.7211    0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9360   -3.0659    1.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5976   -3.3353   -0.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3468   -2.3671    2.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7285   -2.5574    1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4166   -3.1360   -0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7838   -3.5240   -2.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3943   -3.3437   -1.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3502   -0.9469    0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4501   -3.7859    0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9466   -2.7637   -0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3654   -4.4420   -0.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5382   -4.1897   -1.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0498   -4.0203   -2.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7118   -1.5524   -4.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0458   -3.1771   -4.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934   -4.8102    2.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6127   -3.8227    2.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6697   -2.9932    0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2843   -2.6026   -0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8042   -5.9650    1.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5428   -6.4198    0.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3169    0.1191    1.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9878    0.3466   -1.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5053   -1.2024   -3.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2805   -0.7593   -3.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3354   -2.9218   -1.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4637   -4.3575   -1.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
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 24 26  1  0
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 32 33  1  0
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 34 35  2  0
 27 36  1  0
 36 37  2  0
 36 38  1  0
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 39 47  1  0
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 49 50  1  0
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 51 52  1  0
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 67 68  2  0
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 70 71  1  0
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 14 10  1  0
 66 17  1  0
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  1 74  1  0
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 10 86  1  6
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 23 99  1  0
 23100  1  0
 26101  1  0
 27102  1  1
 28103  1  0
 28104  1  0
 30105  1  0
 31106  1  0
 33107  1  0
 34108  1  0
 35109  1  0
 38110  1  0
 39111  1  1
 40112  1  0
 40113  1  0
 42114  1  0
 43115  1  0
 44116  1  0
 45117  1  0
 46118  1  0
 49119  1  0
 50120  1  1
 51121  1  0
 51122  1  0
 52123  1  0
 52124  1  0
 54125  1  0
 54126  1  0
 58127  1  0
 59128  1  1
 60129  1  0
 60130  1  0
 62131  1  0
 62132  1  0
 66133  1  0
 69134  1  0
 70135  1  0
 70136  1  0
 72137  1  0
 72138  1  0
M  END
Download

PDB for HMDB0001980 (Vasopressin)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      26.735 -20.819   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      26.735 -22.357   0.000  0.00  0.00           N+0
HETATM    3  S   UNK     0      29.401 -20.819   0.000  0.00  0.00           S+0
HETATM    4  C   UNK     0      28.066 -20.047   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      32.066 -22.357   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      32.066 -20.819   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0      30.731 -20.047   0.000  0.00  0.00           S+0
HETATM    8  N   UNK     0      28.134 -27.319   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      29.465 -26.554   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      30.803 -27.336   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.197 -22.357   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.428 -23.688   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      25.197 -25.023   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      33.678 -25.023   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      34.417 -23.709   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      33.678 -22.357   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      26.806 -25.020   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      26.806 -26.554   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      32.137 -25.023   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      32.137 -26.564   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      25.400 -20.051   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      24.414 -20.591   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      25.399 -18.511   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      26.646 -17.608   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      26.173 -16.143   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      24.633 -16.143   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      24.154 -17.608   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      22.690 -18.083   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      21.546 -17.052   0.000  0.00  0.00           N+0
HETATM   30  O   UNK     0      22.369 -19.589   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      21.867 -15.546   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      20.723 -14.515   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      23.331 -15.071   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      19.258 -14.990   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0      21.043 -13.009   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      19.900 -11.978   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      20.220 -10.472   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      19.076  -9.441   0.000  0.00  0.00           N+0
HETATM   39  O   UNK     0      21.685  -9.996   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      23.619 -13.558   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      25.073 -13.050   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      25.360 -11.537   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      26.813 -11.029   0.000  0.00  0.00           N+0
HETATM   44  O   UNK     0      24.235 -21.640   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      22.888 -23.688   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      22.117 -25.021   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0      20.577 -25.020   0.000  0.00  0.00           N+0
HETATM   48  O   UNK     0      22.887 -26.355   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      27.894 -23.930   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      25.473 -27.324   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      25.473 -28.864   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      24.140 -29.635   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      24.140 -31.175   0.000  0.00  0.00           O+0
HETATM   54  N   UNK     0      22.806 -28.865   0.000  0.00  0.00           N+0
HETATM   55  O   UNK     0      29.470 -25.014   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      30.799 -28.876   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      32.131 -29.649   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      32.126 -31.189   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      33.457 -31.964   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      34.793 -31.189   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      34.793 -29.649   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      33.457 -28.875   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      31.318 -24.358   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      34.456 -26.352   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      35.996 -26.343   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      36.774 -27.672   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      36.758 -25.005   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      38.298 -24.996   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      39.076 -26.325   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      38.314 -27.663   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      40.616 -26.316   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      34.464 -21.033   0.000  0.00  0.00           O+0
HETATM   73  N   UNK     0      31.324 -23.177   0.000  0.00  0.00           N+0
CONECT    1    2    4   21                                                  
CONECT    2    1   11                                                       
CONECT    3    4    7                                                       
CONECT    4    3    1                                                       
CONECT    5    6   16   73                                                  
CONECT    6    5    7                                                       
CONECT    7    6    3                                                       
CONECT    8   18    9                                                       
CONECT    9    8   10   55                                                  
CONECT   10    9   20   56                                                  
CONECT   11    2   12   44                                                  
CONECT   12   11   13   45                                                  
CONECT   13   12   17                                                       
CONECT   14   15   19   64                                                  
CONECT   15   14   16                                                       
CONECT   16   15    5   72                                                  
CONECT   17   18   13   49                                                  
CONECT   18    8   17   50                                                  
CONECT   19   20   14   63                                                  
CONECT   20   10   19                                                       
CONECT   21    1   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   27                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   23   28                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   31                                                       
CONECT   30   28                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31   34   35                                                  
CONECT   33   31   40                                                       
CONECT   34   32                                                            
CONECT   35   32   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   33   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   11                                                            
CONECT   45   12   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   17                                                            
CONECT   50   18   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55    9                                                            
CONECT   56   10   57                                                       
CONECT   57   56   58   62                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   57                                                       
CONECT   63   19                                                            
CONECT   64   14   65                                                       
CONECT   65   64   66   67                                                  
CONECT   66   65   70                                                       
CONECT   67   65   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70   71                                                  
CONECT   70   69   66                                                       
CONECT   71   69                                                            
CONECT   72   16                                                            
CONECT   73    5                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  152    0
END
Download

3D PDB for HMDB0001980 (Vasopressin)

COMPND    HMDB0001980
HETATM    1  N1  UNL     1      11.318   1.137   0.464  1.00  0.00           N  
HETATM    2  C1  UNL     1      11.072   1.896   1.658  1.00  0.00           C  
HETATM    3  C2  UNL     1       9.643   1.961   2.062  1.00  0.00           C  
HETATM    4  C3  UNL     1       9.024   0.654   2.372  1.00  0.00           C  
HETATM    5  C4  UNL     1       8.980  -0.270   1.193  1.00  0.00           C  
HETATM    6  C5  UNL     1       8.193   0.298   0.042  1.00  0.00           C  
HETATM    7  N2  UNL     1       6.815   0.549   0.439  1.00  0.00           N  
HETATM    8  C6  UNL     1       6.083   1.638  -0.070  1.00  0.00           C  
HETATM    9  O1  UNL     1       6.738   2.363  -0.922  1.00  0.00           O  
HETATM   10  C7  UNL     1       4.711   2.049   0.226  1.00  0.00           C  
HETATM   11  C8  UNL     1       4.657   3.594   0.348  1.00  0.00           C  
HETATM   12  C9  UNL     1       5.193   3.754   1.755  1.00  0.00           C  
HETATM   13  C10 UNL     1       4.969   2.405   2.455  1.00  0.00           C  
HETATM   14  N3  UNL     1       4.155   1.651   1.471  1.00  0.00           N  
HETATM   15  C11 UNL     1       3.103   0.830   1.830  1.00  0.00           C  
HETATM   16  O2  UNL     1       2.815   0.697   3.080  1.00  0.00           O  
HETATM   17  C12 UNL     1       2.211   0.042   0.904  1.00  0.00           C  
HETATM   18  C13 UNL     1       1.627   1.076  -0.066  1.00  0.00           C  
HETATM   19  S1  UNL     1      -0.184   1.047  -0.018  1.00  0.00           S  
HETATM   20  S2  UNL     1      -0.991   2.069  -1.720  1.00  0.00           S  
HETATM   21  C14 UNL     1      -2.160   3.353  -1.191  1.00  0.00           C  
HETATM   22  C15 UNL     1      -3.592   2.910  -1.502  1.00  0.00           C  
HETATM   23  N4  UNL     1      -4.040   3.712  -2.599  1.00  0.00           N  
HETATM   24  C16 UNL     1      -4.438   3.010  -0.291  1.00  0.00           C  
HETATM   25  O3  UNL     1      -4.154   4.064   0.390  1.00  0.00           O  
HETATM   26  N5  UNL     1      -5.436   2.164   0.173  1.00  0.00           N  
HETATM   27  C17 UNL     1      -6.552   1.574  -0.486  1.00  0.00           C  
HETATM   28  C18 UNL     1      -7.404   2.483  -1.311  1.00  0.00           C  
HETATM   29  C19 UNL     1      -7.995   3.578  -0.501  1.00  0.00           C  
HETATM   30  C20 UNL     1      -7.408   4.794  -0.321  1.00  0.00           C  
HETATM   31  C21 UNL     1      -8.015   5.781   0.446  1.00  0.00           C  
HETATM   32  C22 UNL     1      -9.232   5.573   1.056  1.00  0.00           C  
HETATM   33  O4  UNL     1      -9.860   6.536   1.825  1.00  0.00           O  
HETATM   34  C23 UNL     1      -9.838   4.368   0.891  1.00  0.00           C  
HETATM   35  C24 UNL     1      -9.229   3.393   0.128  1.00  0.00           C  
HETATM   36  C25 UNL     1      -6.070   0.512  -1.431  1.00  0.00           C  
HETATM   37  O5  UNL     1      -5.841   0.829  -2.647  1.00  0.00           O  
HETATM   38  N6  UNL     1      -5.866  -0.825  -1.002  1.00  0.00           N  
HETATM   39  C26 UNL     1      -5.688  -1.303   0.317  1.00  0.00           C  
HETATM   40  C27 UNL     1      -6.208  -2.742   0.480  1.00  0.00           C  
HETATM   41  C28 UNL     1      -7.650  -2.842   0.186  1.00  0.00           C  
HETATM   42  C29 UNL     1      -8.600  -2.625   1.150  1.00  0.00           C  
HETATM   43  C30 UNL     1      -9.966  -2.726   0.863  1.00  0.00           C  
HETATM   44  C31 UNL     1     -10.382  -3.048  -0.406  1.00  0.00           C  
HETATM   45  C32 UNL     1      -9.443  -3.274  -1.409  1.00  0.00           C  
HETATM   46  C33 UNL     1      -8.104  -3.161  -1.071  1.00  0.00           C  
HETATM   47  C34 UNL     1      -4.359  -1.218   0.919  1.00  0.00           C  
HETATM   48  O6  UNL     1      -4.360  -0.524   2.029  1.00  0.00           O  
HETATM   49  N7  UNL     1      -3.109  -1.706   0.579  1.00  0.00           N  
HETATM   50  C35 UNL     1      -2.562  -3.032   0.494  1.00  0.00           C  
HETATM   51  C36 UNL     1      -1.879  -3.431  -0.765  1.00  0.00           C  
HETATM   52  C37 UNL     1      -2.638  -3.498  -2.033  1.00  0.00           C  
HETATM   53  C38 UNL     1      -3.209  -2.280  -2.595  1.00  0.00           C  
HETATM   54  N8  UNL     1      -4.078  -2.323  -3.748  1.00  0.00           N  
HETATM   55  O7  UNL     1      -2.986  -1.154  -2.131  1.00  0.00           O  
HETATM   56  C39 UNL     1      -1.675  -3.356   1.665  1.00  0.00           C  
HETATM   57  O8  UNL     1      -2.382  -3.192   2.760  1.00  0.00           O  
HETATM   58  N9  UNL     1      -0.384  -3.759   1.805  1.00  0.00           N  
HETATM   59  C40 UNL     1       0.926  -3.174   1.664  1.00  0.00           C  
HETATM   60  C41 UNL     1       1.578  -3.287   0.330  1.00  0.00           C  
HETATM   61  C42 UNL     1       1.746  -4.712  -0.087  1.00  0.00           C  
HETATM   62  N10 UNL     1       1.338  -5.762   0.742  1.00  0.00           N  
HETATM   63  O9  UNL     1       2.278  -4.894  -1.233  1.00  0.00           O  
HETATM   64  C43 UNL     1       1.044  -1.822   2.267  1.00  0.00           C  
HETATM   65  O10 UNL     1       1.038  -1.829   3.565  1.00  0.00           O  
HETATM   66  N11 UNL     1       1.153  -0.573   1.681  1.00  0.00           N  
HETATM   67  C44 UNL     1       8.278  -0.615  -1.148  1.00  0.00           C  
HETATM   68  O11 UNL     1       7.444  -1.521  -1.312  1.00  0.00           O  
HETATM   69  N12 UNL     1       9.313  -0.457  -2.116  1.00  0.00           N  
HETATM   70  C45 UNL     1       9.487  -1.252  -3.281  1.00  0.00           C  
HETATM   71  C46 UNL     1       9.743  -2.678  -3.078  1.00  0.00           C  
HETATM   72  N13 UNL     1       9.854  -3.381  -1.878  1.00  0.00           N  
HETATM   73  O12 UNL     1       9.886  -3.370  -4.155  1.00  0.00           O  
HETATM   74  H1  UNL     1      11.189   1.722  -0.382  1.00  0.00           H  
HETATM   75  H2  UNL     1      12.247   0.689   0.418  1.00  0.00           H  
HETATM   76  H3  UNL     1      11.739   1.547   2.492  1.00  0.00           H  
HETATM   77  H4  UNL     1      11.439   2.960   1.469  1.00  0.00           H  
HETATM   78  H5  UNL     1       9.109   2.485   1.209  1.00  0.00           H  
HETATM   79  H6  UNL     1       9.541   2.655   2.951  1.00  0.00           H  
HETATM   80  H7  UNL     1       9.587   0.102   3.187  1.00  0.00           H  
HETATM   81  H8  UNL     1       7.971   0.773   2.745  1.00  0.00           H  
HETATM   82  H9  UNL     1       8.491  -1.262   1.514  1.00  0.00           H  
HETATM   83  H10 UNL     1      10.001  -0.591   0.938  1.00  0.00           H  
HETATM   84  H11 UNL     1       8.662   1.243  -0.331  1.00  0.00           H  
HETATM   85  H12 UNL     1       6.379  -0.100   1.113  1.00  0.00           H  
HETATM   86  H13 UNL     1       4.095   1.840  -0.673  1.00  0.00           H  
HETATM   87  H14 UNL     1       3.629   3.954   0.217  1.00  0.00           H  
HETATM   88  H15 UNL     1       5.296   4.075  -0.408  1.00  0.00           H  
HETATM   89  H16 UNL     1       4.612   4.564   2.230  1.00  0.00           H  
HETATM   90  H17 UNL     1       6.266   4.038   1.776  1.00  0.00           H  
HETATM   91  H18 UNL     1       5.937   1.941   2.612  1.00  0.00           H  
HETATM   92  H19 UNL     1       4.409   2.626   3.370  1.00  0.00           H  
HETATM   93  H20 UNL     1       2.879  -0.651   0.397  1.00  0.00           H  
HETATM   94  H21 UNL     1       1.927   2.109   0.183  1.00  0.00           H  
HETATM   95  H22 UNL     1       1.990   0.853  -1.088  1.00  0.00           H  
HETATM   96  H23 UNL     1      -1.890   4.273  -1.745  1.00  0.00           H  
HETATM   97  H24 UNL     1      -2.073   3.493  -0.088  1.00  0.00           H  
HETATM   98  H25 UNL     1      -3.492   1.876  -1.876  1.00  0.00           H  
HETATM   99  H26 UNL     1      -4.507   3.133  -3.336  1.00  0.00           H  
HETATM  100  H27 UNL     1      -3.299   4.346  -2.971  1.00  0.00           H  
HETATM  101  H28 UNL     1      -5.388   1.892   1.188  1.00  0.00           H  
HETATM  102  H29 UNL     1      -7.246   1.025   0.194  1.00  0.00           H  
HETATM  103  H30 UNL     1      -8.258   1.869  -1.673  1.00  0.00           H  
HETATM  104  H31 UNL     1      -6.916   2.854  -2.232  1.00  0.00           H  
HETATM  105  H32 UNL     1      -6.464   5.026  -0.762  1.00  0.00           H  
HETATM  106  H33 UNL     1      -7.566   6.764   0.607  1.00  0.00           H  
HETATM  107  H34 UNL     1     -10.738   6.385   2.266  1.00  0.00           H  
HETATM  108  H35 UNL     1     -10.810   4.191   1.368  1.00  0.00           H  
HETATM  109  H36 UNL     1      -9.730   2.442   0.010  1.00  0.00           H  
HETATM  110  H37 UNL     1      -5.855  -1.553  -1.776  1.00  0.00           H  
HETATM  111  H38 UNL     1      -6.452  -0.721   0.964  1.00  0.00           H  
HETATM  112  H39 UNL     1      -5.936  -3.066   1.496  1.00  0.00           H  
HETATM  113  H40 UNL     1      -5.598  -3.335  -0.235  1.00  0.00           H  
HETATM  114  H41 UNL     1      -8.347  -2.367   2.168  1.00  0.00           H  
HETATM  115  H42 UNL     1     -10.729  -2.557   1.616  1.00  0.00           H  
HETATM  116  H43 UNL     1     -11.417  -3.136  -0.670  1.00  0.00           H  
HETATM  117  H44 UNL     1      -9.784  -3.524  -2.393  1.00  0.00           H  
HETATM  118  H45 UNL     1      -7.394  -3.344  -1.857  1.00  0.00           H  
HETATM  119  H46 UNL     1      -2.350  -0.947   0.367  1.00  0.00           H  
HETATM  120  H47 UNL     1      -3.450  -3.786   0.558  1.00  0.00           H  
HETATM  121  H48 UNL     1      -0.947  -2.764  -0.919  1.00  0.00           H  
HETATM  122  H49 UNL     1      -1.365  -4.442  -0.661  1.00  0.00           H  
HETATM  123  H50 UNL     1      -3.538  -4.190  -1.841  1.00  0.00           H  
HETATM  124  H51 UNL     1      -2.050  -4.020  -2.846  1.00  0.00           H  
HETATM  125  H52 UNL     1      -4.712  -1.552  -4.006  1.00  0.00           H  
HETATM  126  H53 UNL     1      -4.046  -3.177  -4.325  1.00  0.00           H  
HETATM  127  H54 UNL     1      -0.293  -4.810   2.138  1.00  0.00           H  
HETATM  128  H55 UNL     1       1.613  -3.823   2.337  1.00  0.00           H  
HETATM  129  H56 UNL     1       2.670  -2.993   0.549  1.00  0.00           H  
HETATM  130  H57 UNL     1       1.284  -2.603  -0.447  1.00  0.00           H  
HETATM  131  H58 UNL     1       1.804  -5.965   1.674  1.00  0.00           H  
HETATM  132  H59 UNL     1       0.543  -6.420   0.493  1.00  0.00           H  
HETATM  133  H60 UNL     1       0.317   0.119   1.809  1.00  0.00           H  
HETATM  134  H61 UNL     1       9.988   0.347  -1.899  1.00  0.00           H  
HETATM  135  H62 UNL     1       8.505  -1.202  -3.857  1.00  0.00           H  
HETATM  136  H63 UNL     1      10.280  -0.759  -3.923  1.00  0.00           H  
HETATM  137  H64 UNL     1      10.335  -2.922  -1.056  1.00  0.00           H  
HETATM  138  H65 UNL     1       9.464  -4.358  -1.802  1.00  0.00           H  
CONECT    1    2   74   75
CONECT    2    3   76   77
CONECT    3    4   78   79
CONECT    4    5   80   81
CONECT    5    6   82   83
CONECT    6    7   67   84
CONECT    7    8   85
CONECT    8    9    9   10
CONECT   10   11   14   86
CONECT   11   12   87   88
CONECT   12   13   89   90
CONECT   13   14   91   92
CONECT   14   15
CONECT   15   16   16   17
CONECT   17   18   66   93
CONECT   18   19   94   95
CONECT   19   20
CONECT   20   21
CONECT   21   22   96   97
CONECT   22   23   24   98
CONECT   23   99  100
CONECT   24   25   25   26
CONECT   26   27  101
CONECT   27   28   36  102
CONECT   28   29  103  104
CONECT   29   30   30   35
CONECT   30   31  105
CONECT   31   32   32  106
CONECT   32   33   34
CONECT   33  107
CONECT   34   35   35  108
CONECT   35  109
CONECT   36   37   37   38
CONECT   38   39  110
CONECT   39   40   47  111
CONECT   40   41  112  113
CONECT   41   42   42   46
CONECT   42   43  114
CONECT   43   44   44  115
CONECT   44   45  116
CONECT   45   46   46  117
CONECT   46  118
CONECT   47   48   48   49
CONECT   49   50  119
CONECT   50   51   56  120
CONECT   51   52  121  122
CONECT   52   53  123  124
CONECT   53   54   55   55
CONECT   54  125  126
CONECT   56   57   57   58
CONECT   58   59  127
CONECT   59   60   64  128
CONECT   60   61  129  130
CONECT   61   62   63   63
CONECT   62  131  132
CONECT   64   65   65   66
CONECT   66  133
CONECT   67   68   68   69
CONECT   69   70  134
CONECT   70   71  135  136
CONECT   71   72   73   73
CONECT   72  137  138
END
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SMILES for HMDB0001980 (Vasopressin)

NCCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
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INCHI for HMDB0001980 (Vasopressin)

InChI=1S/C46H65N13O12S2/c47-17-5-4-9-29(40(65)52-22-38(51)63)54-45(70)35-10-6-18-59(35)46(71)34-24-73-72-23-28(48)39(64)55-31(20-26-11-13-27(60)14-12-26)43(68)56-32(19-25-7-2-1-3-8-25)42(67)53-30(15-16-36(49)61)41(66)57-33(21-37(50)62)44(69)58-34/h1-3,7-8,11-14,28-35,60H,4-6,9-10,15-24,47-48H2,(H2,49,61)(H2,50,62)(H2,51,63)(H,52,65)(H,53,67)(H,54,70)(H,55,64)(H,56,68)(H,57,66)(H,58,69)/t28-,29?,30-,31-,32-,33-,34-,35-/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-(Phenylalanine)-8-lysine oxytocinHMDB
8-L-Lysine vasopressinHMDB
ADHHMDB
Antidiuretic hormoneHMDB
DiapidHMDB
PitressinHMDB
Pitressin tannateHMDB
PressynHMDB
Lysine vasopressinHMDB
Vasopressin, lysylHMDB
Lys-vasopressinHMDB
Lysyl vasopressinHMDB
Vasopressin, lysineHMDB
Lys vasopressinHMDB
8-Lysine vasopressinHMDB
LypressinHMDB
8 Lysine vasopressinHMDB
PostactonHMDB
Vasopressin, 8-lysineHMDB
Chemical FormulaC46H65N13O12S2
Average Molecular Weight1056.218
Monoisotopic Molecular Weight1055.431705989
IUPAC Name6-amino-2-{[(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-13-benzyl-10-(2-carbamoylethyl)-7-(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl]pyrrolidin-2-yl]formamido}-N-(carbamoylmethyl)hexanamide
Traditional Name6-amino-2-{[(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-13-benzyl-10-(2-carbamoylethyl)-7-(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl]pyrrolidin-2-yl]formamido}-N-(carbamoylmethyl)hexanamide
CAS Registry Number11000-17-2
SMILES
NCCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChI Identifier
InChI=1S/C46H65N13O12S2/c47-17-5-4-9-29(40(65)52-22-38(51)63)54-45(70)35-10-6-18-59(35)46(71)34-24-73-72-23-28(48)39(64)55-31(20-26-11-13-27(60)14-12-26)43(68)56-32(19-25-7-2-1-3-8-25)42(67)53-30(15-16-36(49)61)41(66)57-33(21-37(50)62)44(69)58-34/h1-3,7-8,11-14,28-35,60H,4-6,9-10,15-24,47-48H2,(H2,49,61)(H2,50,62)(H2,51,63)(H,52,65)(H,53,67)(H,54,70)(H,55,64)(H,56,68)(H,57,66)(H,58,69)/t28-,29?,30-,31-,32-,33-,34-,35-/m0/s1
InChI KeyBJFIDCADFRDPIO-ZCCHBGLBSA-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
  • Cyclic alpha peptide
  • Proline or derivatives
  • Macrolactam
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • N-acylpyrrolidine
  • Pyrrolidine carboxylic acid or derivatives
  • Pyrrolidine-2-carboxamide
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Fatty amide
  • N-acyl-amine
  • Fatty acyl
  • Benzenoid
  • Pyrrolidine
  • Tertiary carboxylic acid amide
  • Secondary carboxylic acid amide
  • Organic disulfide
  • Amino acid or derivatives
  • Primary carboxylic acid amide
  • Carboxamide group
  • Lactam
  • Organoheterocyclic compound
  • Azacycle
  • Primary amine
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic oxide
  • Primary aliphatic amine
  • Carbonyl group
  • Organic nitrogen compound
  • Organopnictogen compound
  • Amine
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateSolid
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
Water Solubility0.05 g/LALOGPS
logP-1.1ALOGPS
logP-6.8ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)9.43ChemAxon
pKa (Strongest Basic)10.26ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area425.55 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity266.77 m³·mol⁻¹ChemAxon
Polarizability107.34 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+307.06632859911
AllCCS[M-H]-285.49832859911
DeepCCS[M+H]+292.70630932474
DeepCCS[M-H]-291.05330932474
DeepCCS[M-2H]-325.08630932474
DeepCCS[M+Na]+298.86330932474
AllCCS[M+H]+307.132859911
AllCCS[M+H-H2O]+308.032859911
AllCCS[M+NH4]+306.232859911
AllCCS[M+Na]+305.932859911
AllCCS[M-H]-285.532859911
AllCCS[M+Na-2H]-290.732859911
AllCCS[M+HCOO]-296.432859911

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, 2022.1.23 minutes32390414
Predicted by Siyang on May 30, 202213.9054 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20226.99 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid498.6 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1836.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid177.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid207.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid194.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid130.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid386.5 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 Acid445.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)1700.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid964.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid429.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1311.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid308.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid395.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate511.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA1109.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water247.3 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vasopressin 10V, Positive-QTOFsplash10-000i-9000000012-c61fa89acd0e2361ff332017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vasopressin 20V, Positive-QTOFsplash10-004i-9210000224-9c3d4939882c0b8cd77e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vasopressin 40V, Positive-QTOFsplash10-00dj-9400000110-96f55351a61faa794ab52017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vasopressin 10V, Negative-QTOFsplash10-0udr-9000000003-326177c7b0d79b1dd2b62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vasopressin 20V, Negative-QTOFsplash10-0fkm-9030000113-30fa91c1f4e25ccb04122017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vasopressin 40V, Negative-QTOFsplash10-0006-9110000010-6e88881169913f86b4ee2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vasopressin 10V, Negative-QTOFsplash10-0udi-9000000007-d44ac1ac85d9e90a363a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vasopressin 20V, Negative-QTOFsplash10-0udl-9000000037-82c2dffb92e922f16c912021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vasopressin 40V, Negative-QTOFsplash10-002f-9400000343-3ebda2e8f118233bb7912021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vasopressin 10V, Positive-QTOFsplash10-0a4i-9000000002-d99c2d72e8f1f49a8a592021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vasopressin 20V, Positive-QTOFsplash10-052r-9100000016-406128407f4d42e8f2f32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vasopressin 40V, Positive-QTOFsplash10-002k-9800000114-6e168e682cc6466133902021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm (predicted from logP)
Biospecimen Locations
  • Blood
  • Cerebrospinal Fluid (CSF)
Tissue Locations
  • Adrenal Cortex
  • Adrenal Gland
  • Adrenal Medulla
  • Bladder
  • Brain
  • Epidermis
  • Fibroblasts
  • Kidney
  • Liver
  • Neuron
  • Pancreas
  • Platelet
  • Testis
  • Thyroid Gland
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.0000053 (0.0000046-0.0000062) uMAdult (>18 years old)BothNormal details
Cerebrospinal Fluid (CSF)Detected and Quantified0.0000007 +/- 0.0000001 uMAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
Cerebrospinal Fluid (CSF)Detected and Quantified0.0000025 +/- 0.0000004 uMAdult (>18 years old)BothMotor neuron disease (MND) details
Associated Disorders and Diseases
Disease References
Motor neuron disease
  1. Seckl JR, Lightman SL, Guiloff RJ: Elevated cerebrospinal fluid vasopressin in motor neuron disease. J Neurol Neurosurg Psychiatry. 1987 Jun;50(6):795-7. [PubMed:3612158 ]
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022778
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC00840
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkVasopressin
METLIN ID6414
PubChem Compound53477739
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDMDB00000360
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Ivell R, Furuya K, Brackmann B, Dawood Y, Khan-Dawood F: Expression of the oxytocin and vasopressin genes in human and baboon gonadal tissues. Endocrinology. 1990 Dec;127(6):2990-6. [PubMed:2249637 ]
  2. Andres M, Pena A, Derick S, Raufaste D, Trojnar J, Wisniewski K, Trueba M, Serradeil-Le Gal C, Guillon G: Comparative pharmacology of bovine, human and rat vasopressin receptor isoforms. Eur J Pharmacol. 2004 Oct 6;501(1-3):59-69. [PubMed:15464063 ]
  3. Brown CH, Bourque CW: Mechanisms of rhythmogenesis: insights from hypothalamic vasopressin neurons. Trends Neurosci. 2006 Feb;29(2):108-15. Epub 2005 Dec 5. [PubMed:16330104 ]
  4. Cowley AW Jr, Mattson DL, Lu S, Roman RJ: The renal medulla and hypertension. Hypertension. 1995 Apr;25(4 Pt 2):663-73. [PubMed:7721413 ]
  5. Guyader D, Patat A, Ellis-Grosse EJ, Orczyk GP: Pharmacodynamic effects of a nonpeptide antidiuretic hormone V2 antagonist in cirrhotic patients with ascites. Hepatology. 2002 Nov;36(5):1197-205. [PubMed:12395330 ]
  6. Guillon G, Grazzini E, Andrez M, Breton C, Trueba M, Serradeil-LeGal C, Boccara G, Derick S, Chouinard L, Gallo-Payet N: Vasopressin : a potent autocrine/paracrine regulator of mammal adrenal functions. Endocr Res. 1998 Aug-Nov;24(3-4):703-10. [PubMed:9888562 ]
  7. Cintra Ede A, Maciel JA Jr, Araujo S, Castro Md, Martins EF, Falcao AL, Sardinha LA, Terzi RG, Dragosavac D, Cardoso AP, Oliveira RA: Vasopressin serum levels in patients with severe brain lesions and in brain-dead patients. Arq Neuropsiquiatr. 2004 Jun;62(2A):226-32. Epub 2004 Jun 23. [PubMed:15235722 ]
  8. Guillon G, Trueba M, Joubert D, Grazzini E, Chouinard L, Cote M, Payet MD, Manzoni O, Barberis C, Robert M, et al.: Vasopressin stimulates steroid secretion in human adrenal glands: comparison with angiotensin-II effect. Endocrinology. 1995 Mar;136(3):1285-95. [PubMed:7867583 ]
  9. Scott LV, Dinan TG: Vasopressin as a target for antidepressant development: an assessment of the available evidence. J Affect Disord. 2002 Nov;72(2):113-24. [PubMed:12200202 ]

Only showing the first 10 proteins. There are 11 proteins in total.

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Enzymes

Enzyme Details
1. Vasopressin V1a receptor
General function:
Involved in G-protein coupled receptor protein signaling pathway
Specific function:
Receptor for arginine vasopressin. The activity of this receptor is mediated by G proteins which activate a phosphatidyl- inositol-calcium second messenger system. Has been involved in social behaviors, including affiliation and attachment
Gene Name:
AVPR1A
Uniprot ID:
P37288
Molecular weight:
46799.1
Enzyme Details
2. Vasopressin V2 receptor
General function:
Involved in G-protein coupled receptor protein signaling pathway
Specific function:
Receptor for arginine vasopressin. The activity of this receptor is mediated by G proteins which activate adenylate cyclase
Gene Name:
AVPR2
Uniprot ID:
P30518
Molecular weight:
40278.6
Enzyme Details
3. Vasopressin V1b receptor
General function:
Involved in G-protein coupled receptor protein signaling pathway
Specific function:
Receptor for arginine vasopressin. The activity of this receptor is mediated by G proteins which activate a phosphatidyl- inositol-calcium second messenger system
Gene Name:
AVPR1B
Uniprot ID:
P47901
Molecular weight:
46970.3
Enzyme Details
4. Cullin-5
General function:
Involved in calcium channel activity
Specific function:
Core component of multiple SCF-like ECS (Elongin-Cullin 2/5-SOCS-box protein) E3 ubiquitin-protein ligase complexes, which mediate the ubiquitination and subsequent proteasomal degradation of target proteins. As a scaffold protein may contribute to catalysis through positioning of the substrate and the ubiquitin- conjugating enzyme. The functional specificity of the E3 ubiquitin-protein ligase complex depends on the variable substrate recognition component. ECS(SOCS1) seems to direct ubiquitination of JAk2. Seems to be involved poteosomal degradation of p53/TP53 stimulated by adenovirus E1B-55 kDa protein. May form a cell surface vasopressin receptor
Gene Name:
CUL5
Uniprot ID:
Q93034
Molecular weight:
90954.6
Enzyme Details
5. Oxytocin receptor
General function:
Involved in G-protein coupled receptor protein signaling pathway
Specific function:
Receptor for oxytocin. The activity of this receptor is mediated by G proteins which activate a phosphatidylinositol- calcium second messenger system
Gene Name:
OXTR
Uniprot ID:
P30559
Molecular weight:
42771.0
Enzyme Details
6. Neuropeptide S receptor
General function:
Involved in G-protein coupled receptor protein signaling pathway
Specific function:
May be active in signaling pathway in an autocrine or paracrine fashion in several tissues. Receptor for neuropeptide S, it may mediate its action, such as inhibitory effects, on cell growth. Involved in pathogenesis of asthma and other IgE-mediated diseases
Gene Name:
NPSR1
Uniprot ID:
Q6W5P4
Molecular weight:
42686.3
Enzyme Details
7. Leucyl-cystinyl aminopeptidase
General function:
Involved in proteolysis
Specific function:
Release of an N-terminal amino acid, cleaves before cysteine, leucine as well as other amino acids. Degrades peptide hormones such as oxytocin, vasopressin and angiotensin III, and plays a role in maintaining homeostasis during pregnancy. May be involved in the inactivation of neuronal peptides in the brain. Cleaves Met-enkephalin and dynorphin. Binds angiotensin IV and may be the angiotensin IV receptor in the brain
Gene Name:
LNPEP
Uniprot ID:
Q9UIQ6
Molecular weight:
117348.1
Enzyme Details
8. Vasopressin-neurophysin
General function:
Involved in neurohypophyseal hormone activity
Specific function:
Not Available
Gene Name:
Not Available
Uniprot ID:
Q9UEW6
Molecular weight:
4312.0
Enzyme Details
9. Arginine vasopressin receptor 1
General function:
Involved in G-protein coupled receptor protein signaling pathway
Specific function:
Not Available
Gene Name:
AVPR1
Uniprot ID:
Q3S2J4
Molecular weight:
46854.2
Enzyme Details
10. V1-vascular vasopressin receptor AVPR1A
General function:
Involved in receptor activity
Specific function:
Not Available
Gene Name:
Not Available
Uniprot ID:
Q9UH72
Molecular weight:
1071.2

Only showing the first 10 proteins. There are 11 proteins in total.

Show all enzymes and transporters