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Showing metabocard for Arginine vasopressin 1-8 (HMDB0012895)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2009-07-25 00:09:24 UTC
Update Date2021-09-14 15:19:50 UTC
HMDB IDHMDB0012895
Secondary Accession Numbers
  • HMDB12895
Metabolite Identification
Common NameArginine vasopressin 1-8
DescriptionArginine vasopressin (AVP), also known as vasopressin, argipressin or antidiuretic hormone (ADH), is a hormone found in most mammals, including humans. Vasopressin is a peptide hormone that controls the reabsorption of molecules in the tubules of the kidneys by affecting the tissue's permeability. It also increases peripheral vascular resistance, which in turn increases arterial blood pressure. It plays a key role in homeostasis, and the regulation of water, glucose, and salts in the blood. It is derived from a preprohormone precursor that is synthesized in the hypothalamus and stored in vesicles at the posterior pituitary. Most of it is stored in the posterior pituitary to be released into the bloodstream; however, some AVP is also released directly into the brain. This is a sample structure of fraction 1-8 of the peptide chain.
Structure
Data?1582753076
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0012895 (Arginine vasopressin 1-8)


  Mrv1652303102016472D          

 71 74  0  0  1  0            999 V2000
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M  END
Download

3D MOL for HMDB0012895 (Arginine vasopressin 1-8)

HMDB0012895
     RDKit          3D
Arginine vasopressin 1-8
132135  0  0  0  0  0  0  0  0999 V2000
   -4.1174    5.7717    1.7168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5261    5.4002    0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0012895 (Arginine vasopressin 1-8)


  Mrv1652303102016472D          

 71 74  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0012895

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1CSSC[C@H](NC(=O)C(CC(O)=N)NC(=O)[C@@H](CCC(O)=N)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](CC2=CC=C(O)C=C2)NC1=O)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCNC(N)=N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C44H61N13O12S2/c45-26-21-70-71-22-32(42(67)57-17-5-9-33(57)41(66)52-28(43(68)69)8-4-16-50-44(48)49)56-40(65)31(20-35(47)60)55-37(62)27(14-15-34(46)59)51-38(63)30(18-23-6-2-1-3-7-23)54-39(64)29(53-36(26)61)19-24-10-12-25(58)13-11-24/h1-3,6-7,10-13,26-33,58H,4-5,8-9,14-22,45H2,(H2,46,59)(H2,47,60)(H,51,63)(H,52,66)(H,53,61)(H,54,64)(H,55,62)(H,56,65)(H,68,69)(H4,48,49,50)/t26?,27-,28-,29-,30-,31?,32+,33-/m1/s1

> <INCHI_KEY>
SXYIOPJBWYQZRQ-VMPYSSHJSA-N

> <FORMULA>
C44H61N13O12S2

> <MOLECULAR_WEIGHT>
1028.165

> <EXACT_MASS>
1027.400405861

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
102.37079928959021

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-{[(2R)-1-[(4R,10R,13R,16R)-19-amino-13-benzyl-10-[2-(C-hydroxycarbonimidoyl)ethyl]-7-[(C-hydroxycarbonimidoyl)methyl]-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}-5-carbamimidamidopentanoic acid

> <ALOGPS_LOGP>
-1.72

> <JCHEM_LOGP>
-10.22020099122534

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
-0.5441693850049569

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3410459810954496

> <JCHEM_PKA_STRONGEST_BASIC>
12.79395603434443

> <JCHEM_POLAR_SURFACE_AREA>
428.52

> <JCHEM_REFRACTIVITY>
290.1335000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[(2R)-1-[(4R,10R,13R,16R)-19-amino-13-benzyl-10-[2-(C-hydroxycarbonimidoyl)ethyl]-7-(C-hydroxycarbonimidoylmethyl)-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}-5-carbamimidamidopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0012895 (Arginine vasopressin 1-8)

HMDB0012895
     RDKit          3D
Arginine vasopressin 1-8
132135  0  0  0  0  0  0  0  0999 V2000
   -4.1174    5.7717    1.7168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5261    5.4002    0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0536    6.3793   -0.2572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4303    3.9607    0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1061    3.3898    0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8702    1.9300    0.1725 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0801    1.5103   -1.1773 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7580    0.2985   -1.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2944   -0.4248   -2.4268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0346   -0.1531   -0.8577 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0914    0.8383   -1.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4150    0.6109   -0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6920    1.2130    0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9368    1.0775    1.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9102    0.3333    0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6421   -0.2639   -0.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3720   -0.1280   -1.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3846   -1.4408   -1.3758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4635   -2.6587   -0.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6972   -3.6992   -1.2902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2963   -2.7545    0.8105 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1027   -3.9297    1.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5203   -3.8864    1.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9560   -4.8548    0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2317   -4.9239   -0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1447   -4.0132    0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4509   -4.0846   -0.2675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7471   -3.0692    1.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4469   -2.9938    1.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9466   -3.0228    1.2668 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7070   -2.6545    0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9695   -1.9557    1.6164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9900   -2.8830   -0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6414   -3.5845   -1.4917 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6691   -3.6310   -0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124   -3.1538   -1.3116 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1995   -2.1033   -0.3386 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5334   -0.6932    0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2357    0.6465   -0.0063 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6659    0.4078    0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0656   -0.6974    0.6600 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6456    1.4426   -0.0190 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4056    2.5314   -1.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8151    3.1694   -1.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1965    3.1992    0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8030    1.7530    0.6879 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0049    1.0214    0.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0880    1.7479    1.0579 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3544   -0.3551    0.7574 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7796   -0.6988    0.9650 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1958   -1.7765    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6665   -2.1415    0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5373   -0.9342   -0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9303   -1.3356    0.0883 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6418   -2.2370   -0.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9610   -2.1317   -0.6570 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0670   -3.2455   -1.5346 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9997   -1.0094    2.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0587   -0.9947    3.2499 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2685   -1.3184    2.8442 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7835    0.6464   -1.3491 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9868    1.6952   -1.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0506    1.7631   -3.1970 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1428    2.6777   -1.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0565    3.9317   -0.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3503    5.0598   -0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5769    5.4819    0.7975 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6429    5.7313   -1.1277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3355    2.3859    0.0763 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4304    1.7066    0.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2295    0.8700    1.5085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7131    5.1199    2.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8422    6.4133   -1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2884    3.4275    0.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6606    3.9783   -0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3336    4.0356    0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9695    3.4734    1.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5293    1.3412    0.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7283    2.1192   -1.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9620   -0.1041    0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7451    1.8714   -1.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2006    0.7842   -2.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9611    1.7863    0.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2196    1.5298    1.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9199    0.2078    0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3845   -0.8426   -1.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2149   -0.6188   -2.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6087   -1.4814   -2.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7278   -1.8619    1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6173   -4.8439    1.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8980   -3.9158    2.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2557   -5.6094   -0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5308   -5.6839   -1.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6267   -3.5213   -1.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4502   -2.3264    1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1036   -2.2596    2.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9317   -3.6250    2.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6693   -1.8696   -0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6425   -3.1271   -2.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5571   -4.6015   -1.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3940   -3.3352    0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8892   -4.7035   -0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6570   -0.7267    1.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4755   -0.5294    0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8340    1.4124    0.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    3.3198   -0.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1896    2.0754   -1.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4472    2.5745   -1.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7261    4.1799   -1.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5765    3.9108    0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2563    3.3981    0.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4901    1.9642    1.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6713   -1.0754    0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3753    0.2290    0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9790   -1.5591   -1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6548   -2.7252    0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2917   -0.0646    0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4111   -0.7154   -1.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4002   -0.8740    0.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2975    2.8238    0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
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 69132  1  0
M  END
Download

PDB for HMDB0012895 (Arginine vasopressin 1-8)

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0      37.413 -31.514   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      36.768 -32.913   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      36.524 -30.256   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.036 -16.929   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.966 -25.452   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      35.235 -33.054   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      34.990 -30.398   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.042 -18.469   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.485 -23.989   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      34.740 -24.128   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      37.076 -25.414   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      35.482 -22.779   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      37.819 -24.065   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      27.484 -32.928   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      25.988 -33.290   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.700 -16.165   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      23.506 -25.446   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      32.812 -31.938   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      34.794 -26.795   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      23.810 -28.896   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      30.592 -22.212   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      27.919 -23.753   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      34.346 -31.796   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      35.537 -25.446   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      37.022 -22.748   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      30.592 -23.753   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      27.919 -31.451   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      21.379 -19.234   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      33.254 -26.826   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      31.923 -30.680   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      25.257 -28.368   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      26.588 -24.524   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      22.727 -23.079   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      25.553 -34.768   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      23.544 -30.413   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      31.923 -24.524   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      26.588 -30.680   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      30.592 -31.451   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      33.254 -28.368   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      25.257 -26.826   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      22.721 -21.539   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      25.439 -23.498   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      22.709 -18.459   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      17.357 -13.860   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0      29.559 -24.710   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0      24.056 -35.130   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      22.097 -30.941   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0      17.351 -12.320   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0      16.026 -14.635   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0      18.694 -14.625   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0      29.261 -30.680   0.000  0.00  0.00           N+0
HETATM   52  N   UNK     0      21.385 -20.774   0.000  0.00  0.00           N+0
HETATM   53  N   UNK     0      31.923 -26.065   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0      31.923 -29.138   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0      26.588 -29.138   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0      26.588 -26.065   0.000  0.00  0.00           N+0
HETATM   57  N   UNK     0      23.977 -23.979   0.000  0.00  0.00           N+0
HETATM   58  O   UNK     0      37.765 -21.398   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      26.615 -35.883   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      24.725 -31.401   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      33.071 -23.498   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      25.699 -31.937   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      30.593 -32.632   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      34.221 -28.925   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      24.014 -26.108   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      24.052 -20.764   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      25.754 -21.990   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      24.046 -19.224   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      22.704 -16.919   0.000  0.00  0.00           O+0
HETATM   70  S   UNK     0      29.261 -21.441   0.000  0.00  0.00           S+0
HETATM   71  S   UNK     0      27.919 -22.212   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1    6                                                       
CONECT    3    1    7                                                       
CONECT    4    8   16                                                       
CONECT    5   17    9                                                       
CONECT    6    2   23                                                       
CONECT    7    3   23                                                       
CONECT    8    4   28                                                       
CONECT    9    5   33                                                       
CONECT   10   24   12                                                       
CONECT   11   13   24                                                       
CONECT   12   10   25                                                       
CONECT   13   11   25                                                       
CONECT   14   27   15                                                       
CONECT   15   14   34                                                       
CONECT   16    4   50                                                       
CONECT   17    5   57                                                       
CONECT   18   30   23                                                       
CONECT   19   29   24                                                       
CONECT   20   31   35                                                       
CONECT   21   26   70                                                       
CONECT   22   71   32                                                       
CONECT   23    6    7   18                                                  
CONECT   24   10   11   19                                                  
CONECT   25   12   13   58                                                  
CONECT   26   21   45   36                                                  
CONECT   27   14   37   51                                                  
CONECT   28    8   52   43                                                  
CONECT   29   19   39   53                                                  
CONECT   30   18   38   54                                                  
CONECT   31   20   40   55                                                  
CONECT   32   22   42   56                                                  
CONECT   33    9   57   41                                                  
CONECT   34   15   46   59                                                  
CONECT   35   20   47   60                                                  
CONECT   36   26   53   61                                                  
CONECT   37   27   55   62                                                  
CONECT   38   30   51   63                                                  
CONECT   39   29   54   64                                                  
CONECT   40   31   56   65                                                  
CONECT   41   33   66   52                                                  
CONECT   42   32   67   57                                                  
CONECT   43   28   68   69                                                  
CONECT   44   50   48   49                                                  
CONECT   45   26                                                            
CONECT   46   34                                                            
CONECT   47   35                                                            
CONECT   48   44                                                            
CONECT   49   44                                                            
CONECT   50   16   44                                                       
CONECT   51   27   38                                                       
CONECT   52   28   41                                                       
CONECT   53   29   36                                                       
CONECT   54   30   39                                                       
CONECT   55   31   37                                                       
CONECT   56   32   40                                                       
CONECT   57   17   33   42                                                  
CONECT   58   25                                                            
CONECT   59   34                                                            
CONECT   60   35                                                            
CONECT   61   36                                                            
CONECT   62   37                                                            
CONECT   63   38                                                            
CONECT   64   39                                                            
CONECT   65   40                                                            
CONECT   66   41                                                            
CONECT   67   42                                                            
CONECT   68   43                                                            
CONECT   69   43                                                            
CONECT   70   21   71                                                       
CONECT   71   22   70                                                       
MASTER        0    0    0    0    0    0    0    0   71    0  148    0
END
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3D PDB for HMDB0012895 (Arginine vasopressin 1-8)

COMPND    HMDB0012895
HETATM    1  N1  UNL     1      -4.117   5.772   1.717  1.00  0.00           N  
HETATM    2  C1  UNL     1      -4.526   5.400   0.572  1.00  0.00           C  
HETATM    3  O1  UNL     1      -5.054   6.379  -0.257  1.00  0.00           O  
HETATM    4  C2  UNL     1      -4.430   3.961   0.180  1.00  0.00           C  
HETATM    5  C3  UNL     1      -3.106   3.390   0.473  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.870   1.930   0.172  1.00  0.00           C  
HETATM    7  N2  UNL     1      -3.080   1.510  -1.177  1.00  0.00           N  
HETATM    8  C5  UNL     1      -3.758   0.298  -1.532  1.00  0.00           C  
HETATM    9  O2  UNL     1      -3.294  -0.425  -2.427  1.00  0.00           O  
HETATM   10  C6  UNL     1      -5.035  -0.153  -0.858  1.00  0.00           C  
HETATM   11  C7  UNL     1      -6.091   0.838  -1.326  1.00  0.00           C  
HETATM   12  C8  UNL     1      -7.415   0.611  -0.756  1.00  0.00           C  
HETATM   13  C9  UNL     1      -7.692   1.213   0.464  1.00  0.00           C  
HETATM   14  C10 UNL     1      -8.937   1.077   1.018  1.00  0.00           C  
HETATM   15  C11 UNL     1      -9.910   0.333   0.346  1.00  0.00           C  
HETATM   16  C12 UNL     1      -9.642  -0.264  -0.856  1.00  0.00           C  
HETATM   17  C13 UNL     1      -8.372  -0.128  -1.425  1.00  0.00           C  
HETATM   18  N3  UNL     1      -5.385  -1.441  -1.376  1.00  0.00           N  
HETATM   19  C14 UNL     1      -5.464  -2.659  -0.631  1.00  0.00           C  
HETATM   20  O3  UNL     1      -5.697  -3.699  -1.290  1.00  0.00           O  
HETATM   21  C15 UNL     1      -5.296  -2.755   0.810  1.00  0.00           C  
HETATM   22  C16 UNL     1      -6.103  -3.930   1.417  1.00  0.00           C  
HETATM   23  C17 UNL     1      -7.520  -3.886   1.105  1.00  0.00           C  
HETATM   24  C18 UNL     1      -7.956  -4.855   0.169  1.00  0.00           C  
HETATM   25  C19 UNL     1      -9.232  -4.924  -0.276  1.00  0.00           C  
HETATM   26  C20 UNL     1     -10.145  -4.013   0.197  1.00  0.00           C  
HETATM   27  O4  UNL     1     -11.451  -4.085  -0.267  1.00  0.00           O  
HETATM   28  C21 UNL     1      -9.747  -3.069   1.103  1.00  0.00           C  
HETATM   29  C22 UNL     1      -8.447  -2.994   1.566  1.00  0.00           C  
HETATM   30  N4  UNL     1      -3.947  -3.023   1.267  1.00  0.00           N  
HETATM   31  C23 UNL     1      -2.707  -2.654   0.794  1.00  0.00           C  
HETATM   32  O5  UNL     1      -1.970  -1.956   1.616  1.00  0.00           O  
HETATM   33  C24 UNL     1      -1.990  -2.883  -0.468  1.00  0.00           C  
HETATM   34  N5  UNL     1      -2.641  -3.584  -1.492  1.00  0.00           N  
HETATM   35  C25 UNL     1      -0.669  -3.631  -0.172  1.00  0.00           C  
HETATM   36  S1  UNL     1       0.612  -3.154  -1.312  1.00  0.00           S  
HETATM   37  S2  UNL     1       2.199  -2.103  -0.339  1.00  0.00           S  
HETATM   38  C26 UNL     1       1.533  -0.693   0.534  1.00  0.00           C  
HETATM   39  C27 UNL     1       2.236   0.647  -0.006  1.00  0.00           C  
HETATM   40  C28 UNL     1       3.666   0.408   0.229  1.00  0.00           C  
HETATM   41  O6  UNL     1       4.066  -0.697   0.660  1.00  0.00           O  
HETATM   42  N6  UNL     1       4.646   1.443  -0.019  1.00  0.00           N  
HETATM   43  C29 UNL     1       4.406   2.531  -1.032  1.00  0.00           C  
HETATM   44  C30 UNL     1       5.815   3.169  -1.166  1.00  0.00           C  
HETATM   45  C31 UNL     1       6.197   3.199   0.280  1.00  0.00           C  
HETATM   46  C32 UNL     1       5.803   1.753   0.688  1.00  0.00           C  
HETATM   47  C33 UNL     1       7.005   1.021   0.816  1.00  0.00           C  
HETATM   48  O7  UNL     1       8.088   1.748   1.058  1.00  0.00           O  
HETATM   49  N7  UNL     1       7.354  -0.355   0.757  1.00  0.00           N  
HETATM   50  C34 UNL     1       8.780  -0.699   0.965  1.00  0.00           C  
HETATM   51  C35 UNL     1       9.196  -1.777   0.060  1.00  0.00           C  
HETATM   52  C36 UNL     1      10.667  -2.141   0.203  1.00  0.00           C  
HETATM   53  C37 UNL     1      11.537  -0.934  -0.098  1.00  0.00           C  
HETATM   54  N8  UNL     1      12.930  -1.336   0.088  1.00  0.00           N  
HETATM   55  C38 UNL     1      13.642  -2.237  -0.698  1.00  0.00           C  
HETATM   56  N9  UNL     1      14.961  -2.132  -0.657  1.00  0.00           N  
HETATM   57  N10 UNL     1      13.067  -3.246  -1.535  1.00  0.00           N  
HETATM   58  C39 UNL     1       9.000  -1.009   2.404  1.00  0.00           C  
HETATM   59  O8  UNL     1       8.059  -0.995   3.250  1.00  0.00           O  
HETATM   60  O9  UNL     1      10.268  -1.318   2.844  1.00  0.00           O  
HETATM   61  N11 UNL     1       1.783   0.646  -1.349  1.00  0.00           N  
HETATM   62  C40 UNL     1       0.987   1.695  -1.913  1.00  0.00           C  
HETATM   63  O10 UNL     1       1.051   1.763  -3.197  1.00  0.00           O  
HETATM   64  C41 UNL     1       0.143   2.678  -1.214  1.00  0.00           C  
HETATM   65  C42 UNL     1       1.056   3.932  -0.999  1.00  0.00           C  
HETATM   66  C43 UNL     1       0.350   5.060  -0.389  1.00  0.00           C  
HETATM   67  N12 UNL     1       0.577   5.482   0.797  1.00  0.00           N  
HETATM   68  O11 UNL     1      -0.643   5.731  -1.128  1.00  0.00           O  
HETATM   69  N13 UNL     1      -0.336   2.386   0.076  1.00  0.00           N  
HETATM   70  C44 UNL     1      -1.430   1.707   0.608  1.00  0.00           C  
HETATM   71  O12 UNL     1      -1.230   0.870   1.508  1.00  0.00           O  
HETATM   72  H1  UNL     1      -3.713   5.120   2.409  1.00  0.00           H  
HETATM   73  H2  UNL     1      -4.842   6.413  -1.272  1.00  0.00           H  
HETATM   74  H3  UNL     1      -5.288   3.428   0.643  1.00  0.00           H  
HETATM   75  H4  UNL     1      -4.661   3.978  -0.934  1.00  0.00           H  
HETATM   76  H5  UNL     1      -2.334   4.036   0.018  1.00  0.00           H  
HETATM   77  H6  UNL     1      -2.969   3.473   1.609  1.00  0.00           H  
HETATM   78  H7  UNL     1      -3.529   1.341   0.828  1.00  0.00           H  
HETATM   79  H8  UNL     1      -2.728   2.119  -1.984  1.00  0.00           H  
HETATM   80  H9  UNL     1      -4.962  -0.104   0.226  1.00  0.00           H  
HETATM   81  H10 UNL     1      -5.745   1.871  -1.144  1.00  0.00           H  
HETATM   82  H11 UNL     1      -6.201   0.784  -2.443  1.00  0.00           H  
HETATM   83  H12 UNL     1      -6.961   1.786   0.990  1.00  0.00           H  
HETATM   84  H13 UNL     1      -9.220   1.530   1.980  1.00  0.00           H  
HETATM   85  H14 UNL     1     -10.920   0.208   0.761  1.00  0.00           H  
HETATM   86  H15 UNL     1     -10.385  -0.843  -1.381  1.00  0.00           H  
HETATM   87  H16 UNL     1      -8.215  -0.619  -2.379  1.00  0.00           H  
HETATM   88  H17 UNL     1      -5.609  -1.481  -2.412  1.00  0.00           H  
HETATM   89  H18 UNL     1      -5.728  -1.862   1.321  1.00  0.00           H  
HETATM   90  H19 UNL     1      -5.617  -4.844   1.032  1.00  0.00           H  
HETATM   91  H20 UNL     1      -5.898  -3.916   2.521  1.00  0.00           H  
HETATM   92  H21 UNL     1      -7.256  -5.609  -0.219  1.00  0.00           H  
HETATM   93  H22 UNL     1      -9.531  -5.684  -1.003  1.00  0.00           H  
HETATM   94  H23 UNL     1     -11.627  -3.521  -1.124  1.00  0.00           H  
HETATM   95  H24 UNL     1     -10.450  -2.326   1.494  1.00  0.00           H  
HETATM   96  H25 UNL     1      -8.104  -2.260   2.287  1.00  0.00           H  
HETATM   97  H26 UNL     1      -3.932  -3.625   2.174  1.00  0.00           H  
HETATM   98  H27 UNL     1      -1.669  -1.870  -0.860  1.00  0.00           H  
HETATM   99  H28 UNL     1      -2.642  -3.127  -2.441  1.00  0.00           H  
HETATM  100  H29 UNL     1      -2.557  -4.601  -1.548  1.00  0.00           H  
HETATM  101  H30 UNL     1      -0.394  -3.335   0.869  1.00  0.00           H  
HETATM  102  H31 UNL     1      -0.889  -4.703  -0.132  1.00  0.00           H  
HETATM  103  H32 UNL     1       1.657  -0.727   1.603  1.00  0.00           H  
HETATM  104  H33 UNL     1       0.476  -0.529   0.183  1.00  0.00           H  
HETATM  105  H34 UNL     1       1.834   1.412   0.668  1.00  0.00           H  
HETATM  106  H35 UNL     1       3.789   3.320  -0.663  1.00  0.00           H  
HETATM  107  H36 UNL     1       4.190   2.075  -1.997  1.00  0.00           H  
HETATM  108  H37 UNL     1       6.447   2.575  -1.822  1.00  0.00           H  
HETATM  109  H38 UNL     1       5.726   4.180  -1.617  1.00  0.00           H  
HETATM  110  H39 UNL     1       5.576   3.911   0.823  1.00  0.00           H  
HETATM  111  H40 UNL     1       7.256   3.398   0.454  1.00  0.00           H  
HETATM  112  H41 UNL     1       5.490   1.964   1.816  1.00  0.00           H  
HETATM  113  H42 UNL     1       6.671  -1.075   0.568  1.00  0.00           H  
HETATM  114  H43 UNL     1       9.375   0.229   0.786  1.00  0.00           H  
HETATM  115  H44 UNL     1       8.979  -1.559  -1.017  1.00  0.00           H  
HETATM  116  H45 UNL     1       8.655  -2.725   0.395  1.00  0.00           H  
HETATM  117  H46 UNL     1      10.923  -2.612   1.143  1.00  0.00           H  
HETATM  118  H47 UNL     1      10.919  -2.911  -0.590  1.00  0.00           H  
HETATM  119  H48 UNL     1      11.292  -0.065   0.525  1.00  0.00           H  
HETATM  120  H49 UNL     1      11.411  -0.715  -1.196  1.00  0.00           H  
HETATM  121  H50 UNL     1      13.400  -0.874   0.925  1.00  0.00           H  
HETATM  122  H51 UNL     1      15.577  -2.738  -1.189  1.00  0.00           H  
HETATM  123  H52 UNL     1      12.625  -3.054  -2.433  1.00  0.00           H  
HETATM  124  H53 UNL     1      13.085  -4.237  -1.220  1.00  0.00           H  
HETATM  125  H54 UNL     1      10.827  -0.718   3.430  1.00  0.00           H  
HETATM  126  H55 UNL     1       2.037  -0.163  -1.968  1.00  0.00           H  
HETATM  127  H56 UNL     1      -0.601   3.077  -1.942  1.00  0.00           H  
HETATM  128  H57 UNL     1       1.765   3.588  -0.147  1.00  0.00           H  
HETATM  129  H58 UNL     1       1.669   4.168  -1.828  1.00  0.00           H  
HETATM  130  H59 UNL     1       0.031   6.305   1.167  1.00  0.00           H  
HETATM  131  H60 UNL     1      -1.148   5.174  -1.834  1.00  0.00           H  
HETATM  132  H61 UNL     1       0.297   2.824   0.880  1.00  0.00           H  
CONECT    1    2    2   72
CONECT    2    3    4
CONECT    3   73
CONECT    4    5   74   75
CONECT    5    6   76   77
CONECT    6    7   70   78
CONECT    7    8   79
CONECT    8    9    9   10
CONECT   10   11   18   80
CONECT   11   12   81   82
CONECT   12   13   13   17
CONECT   13   14   83
CONECT   14   15   15   84
CONECT   15   16   85
CONECT   16   17   17   86
CONECT   17   87
CONECT   18   19   88
CONECT   19   20   20   21
CONECT   21   22   30   89
CONECT   22   23   90   91
CONECT   23   24   24   29
CONECT   24   25   92
CONECT   25   26   26   93
CONECT   26   27   28
CONECT   27   94
CONECT   28   29   29   95
CONECT   29   96
CONECT   30   31   97
CONECT   31   32   32   33
CONECT   33   34   35   98
CONECT   34   99  100
CONECT   35   36  101  102
CONECT   36   37
CONECT   37   38
CONECT   38   39  103  104
CONECT   39   40   61  105
CONECT   40   41   41   42
CONECT   42   43   46
CONECT   43   44  106  107
CONECT   44   45  108  109
CONECT   45   46  110  111
CONECT   46   47  112
CONECT   47   48   48   49
CONECT   49   50  113
CONECT   50   51   58  114
CONECT   51   52  115  116
CONECT   52   53  117  118
CONECT   53   54  119  120
CONECT   54   55  121
CONECT   55   56   56   57
CONECT   56  122
CONECT   57  123  124
CONECT   58   59   59   60
CONECT   60  125
CONECT   61   62  126
CONECT   62   63   63   64
CONECT   64   65   69  127
CONECT   65   66  128  129
CONECT   66   67   67   68
CONECT   67  130
CONECT   68  131
CONECT   69   70  132
CONECT   70   71   71
END
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SMILES for HMDB0012895 (Arginine vasopressin 1-8)

NC1CSSC[C@H](NC(=O)C(CC(O)=N)NC(=O)[C@@H](CCC(O)=N)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](CC2=CC=C(O)C=C2)NC1=O)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCNC(N)=N)C(O)=O
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INCHI for HMDB0012895 (Arginine vasopressin 1-8)

InChI=1S/C44H61N13O12S2/c45-26-21-70-71-22-32(42(67)57-17-5-9-33(57)41(66)52-28(43(68)69)8-4-16-50-44(48)49)56-40(65)31(20-35(47)60)55-37(62)27(14-15-34(46)59)51-38(63)30(18-23-6-2-1-3-7-23)54-39(64)29(53-36(26)61)19-24-10-12-25(58)13-11-24/h1-3,6-7,10-13,26-33,58H,4-5,8-9,14-22,45H2,(H2,46,59)(H2,47,60)(H,51,63)(H,52,66)(H,53,61)(H,54,64)(H,55,62)(H,56,65)(H,68,69)(H4,48,49,50)/t26?,27-,28-,29-,30-,31?,32+,33-/m1/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Cys-tyr-phe-GLN-asn-cys-pro-argHMDB
Des-gly-NH(,2)('9),[arg('8)]-vasopressinHMDB
(2R)-2-({[(2R)-1-[(4R,10R,13R,16R)-19-amino-13-benzyl-6,9,12,15,18-pentahydroxy-10-[2-(C-hydroxycarbonimidoyl)ethyl]-7-[(C-hydroxycarbonimidoyl)methyl]-16-[(4-hydroxyphenyl)methyl]-1,2-dithia-5,8,11,14,17-pentaazacycloicosa-5,8,11,14,17-pentaene-4-carbonyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-5-carbamimidamidopentanoateGenerator
Chemical FormulaC44H61N13O12S2
Average Molecular Weight1028.165
Monoisotopic Molecular Weight1027.400405861
IUPAC Name(2R)-2-{[(2R)-1-[(4R,10R,13R,16R)-19-amino-13-benzyl-10-[2-(C-hydroxycarbonimidoyl)ethyl]-7-[(C-hydroxycarbonimidoyl)methyl]-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}-5-carbamimidamidopentanoic acid
Traditional Name(2R)-2-{[(2R)-1-[(4R,10R,13R,16R)-19-amino-13-benzyl-10-[2-(C-hydroxycarbonimidoyl)ethyl]-7-(C-hydroxycarbonimidoylmethyl)-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}-5-carbamimidamidopentanoic acid
CAS Registry Number37552-33-3
SMILES
NC1CSSC[C@H](NC(=O)C(CC(O)=N)NC(=O)[C@@H](CCC(O)=N)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](CC2=CC=C(O)C=C2)NC1=O)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCNC(N)=N)C(O)=O
InChI Identifier
InChI=1S/C44H61N13O12S2/c45-26-21-70-71-22-32(42(67)57-17-5-9-33(57)41(66)52-28(43(68)69)8-4-16-50-44(48)49)56-40(65)31(20-35(47)60)55-37(62)27(14-15-34(46)59)51-38(63)30(18-23-6-2-1-3-7-23)54-39(64)29(53-36(26)61)19-24-10-12-25(58)13-11-24/h1-3,6-7,10-13,26-33,58H,4-5,8-9,14-22,45H2,(H2,46,59)(H2,47,60)(H,51,63)(H,52,66)(H,53,61)(H,54,64)(H,55,62)(H,56,65)(H,68,69)(H4,48,49,50)/t26?,27-,28-,29-,30-,31?,32+,33-/m1/s1
InChI KeySXYIOPJBWYQZRQ-VMPYSSHJSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as long-chain 3-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a long-chain 3-enoyl chain of 13 to 21 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct ParentLong-chain 3-enoyl CoAs
Alternative Parents
Substituents
  • Coenzyme a or derivatives
  • Purine ribonucleoside 3',5'-bisphosphate
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside diphosphate
  • Ribonucleoside 3'-phosphate
  • Pentose phosphate
  • Pentose-5-phosphate
  • Octadecanoid
  • Long-chain fatty acid
  • Cysteine or derivatives
  • Glycosyl compound
  • N-glycosyl compound
  • Alpha-amino acid
  • Alpha-amino acid or derivatives
  • 6-aminopurine
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • Pentose monosaccharide
  • Imidazopyrimidine
  • Purine
  • Aminopyrimidine
  • Hydroxy fatty acid
  • Monoalkyl phosphate
  • Thia fatty acid
  • Fatty acid
  • Imidolactam
  • Dicarboxylic acid or derivatives
  • Alkyl phosphate
  • Monosaccharide
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Unsaturated fatty acid
  • Phosphoric acid ester
  • Pyrimidine
  • Imidazole
  • Oxolane
  • Azole
  • Heteroaromatic compound
  • Amino acid
  • Secondary alcohol
  • Thiocarboxylic acid ester
  • Carbothioic s-ester
  • Amino acid or derivatives
  • Dialkylthioether
  • Sulfenyl compound
  • Oxacycle
  • Thioether
  • Carboximidic acid
  • Azacycle
  • Thiocarboxylic acid or derivatives
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidic acid derivative
  • Organic 1,3-dipolar compound
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Carboxylic acid
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Alcohol
  • Organic oxygen compound
  • Organic oxide
  • Primary aliphatic amine
  • Primary amine
  • Amine
  • Organonitrogen compound
  • Organooxygen compound
  • Carbonyl group
  • Organosulfur compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial application
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 Solubility0.091 g/LALOGPS
logP-1.7ALOGPS
logP-10ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)-1.3ChemAxon
pKa (Strongest Basic)12.79ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count16ChemAxon
Polar Surface Area428.52 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity290.13 m³·mol⁻¹ChemAxon
Polarizability102.37 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
DeepCCS[M+H]+325.31830932474
DeepCCS[M-H]-323.59530932474
DeepCCS[M-2H]-357.62930932474
DeepCCS[M+Na]+331.64830932474
AllCCS[M+H]+300.932859911
AllCCS[M+H-H2O]+301.932859911
AllCCS[M+NH4]+300.032859911
AllCCS[M+Na]+299.832859911
AllCCS[M-H]-259.832859911
AllCCS[M+Na-2H]-265.032859911
AllCCS[M+HCOO]-270.732859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.-0.12 minutes32390414
Predicted by Siyang on May 30, 202213.5628 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20228.01 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid499.5 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1420.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid204.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid170.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid207.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid123.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid406.0 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 Acid442.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)1500.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid910.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid387.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1051.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid282.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid404.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate515.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA825.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water243.5 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arginine vasopressin 1-8 10V, Positive-QTOFsplash10-03di-9110000025-1d304e1782b2b92911982017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arginine vasopressin 1-8 20V, Positive-QTOFsplash10-03fr-9410000648-470eae3d17a7f7d705bb2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arginine vasopressin 1-8 40V, Positive-QTOFsplash10-0229-9100000100-4b40efe5af3314f71a4b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arginine vasopressin 1-8 10V, Negative-QTOFsplash10-0a7i-8000000009-b503dd2d74647ca7d0852017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arginine vasopressin 1-8 20V, Negative-QTOFsplash10-0a4l-9110000017-bd06143bf9064ccc775e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arginine vasopressin 1-8 40V, Negative-QTOFsplash10-052f-9100000000-4e293036f769e50bf0f82017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arginine vasopressin 1-8 10V, Negative-QTOFsplash10-004i-9000000001-b63902d3b4c23aa08ec72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arginine vasopressin 1-8 20V, Negative-QTOFsplash10-05mo-6100000009-7777e6244da2676c85ac2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arginine vasopressin 1-8 40V, Negative-QTOFsplash10-0006-9100000010-2cc8a7f561fd1c804ae02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arginine vasopressin 1-8 10V, Positive-QTOFsplash10-01t9-9000000020-ae807e7e466480b191d62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arginine vasopressin 1-8 20V, Positive-QTOFsplash10-03e9-9010000315-5e0e5a761015a74ef4fa2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arginine vasopressin 1-8 40V, Positive-QTOFsplash10-01x3-6200000930-54c5785551341cad6b322021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Cerebrospinal Fluid (CSF)
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
Cerebrospinal Fluid (CSF)Detected and Quantified0.0000292 +/- 0.0000029 uMAdult (>18 years old)Not SpecifiedNormal details
Cerebrospinal Fluid (CSF)Detected and Quantified0.0000040000 +/- 0.0000002528 uMNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
Cerebrospinal Fluid (CSF)Detected and Quantified0.0000268 +/- 0.000006 uMAdult (>18 years old)Not SpecifiedPrader-Willi syndrome details
Cerebrospinal Fluid (CSF)Detected and Quantified0.0000006904 +/- 0.0000001556 uMAdult (>18 years old)Not SpecifiedFebrile seizure details
Cerebrospinal Fluid (CSF)Detected and Quantified0.0000007779 +/- 0.0000004376 uMAdult (>18 years old)Not SpecifiedConvulsive disorder details
Cerebrospinal Fluid (CSF)Detected and Quantified0.0000008265 +/- 0.0000003403 uMAdult (>18 years old)Not SpecifiedMiscellaneous infectious diseases details
Cerebrospinal Fluid (CSF)Detected and Quantified0.00003365 +/- 0.000020000 uMNot SpecifiedNot SpecifiedTraumatic subarachnoid hemorrhage details
Associated Disorders and Diseases
Disease References
Prader-Willi syndrome
  1. Martin A, State M, Anderson GM, Kaye WM, Hanchett JM, McConaha CW, North WG, Leckman JF: Cerebrospinal fluid levels of oxytocin in Prader-Willi syndrome: a preliminary report. Biol Psychiatry. 1998 Dec 15;44(12):1349-52. [PubMed:9861478 ]
Febrile seizures
  1. Cotton MF, Donald PR, Aalbers C: Arginine vasopressin concentrations in the cerebrospinal fluid of children. Childs Nerv Syst. 1991 Nov;7(7):399-401. [PubMed:1794121 ]
Convulsion
  1. Cotton MF, Donald PR, Aalbers C: Arginine vasopressin concentrations in the cerebrospinal fluid of children. Childs Nerv Syst. 1991 Nov;7(7):399-401. [PubMed:1794121 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029201
KNApSAcK IDNot Available
Chemspider ID35032552
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53481539
PDB IDNot Available
ChEBI ID89492
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDMDB00029856
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available