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Showing metabocard for Desmopressin (HMDB0014260)

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enzymes (5) Show 5 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:48 UTC
Update Date2022-03-07 02:51:34 UTC
HMDB IDHMDB0014260
Secondary Accession Numbers
  • HMDB14260
Metabolite Identification
Common NameDesmopressin
DescriptionDesmopressin is a chemical that is similar to Antidiuretic Hormone (ADH) which is found naturally in the body. It increases urine concentration and decreases urine production. Desmopressin is used to prevent and control excessive thirst, urination, and dehydration caused by injury, surgery, and certain medical conditions, allowing you to sleep through the night without awakening to urinate. It is also used to treat specific types of diabetes insipidus and conditions after head injury or pituitary surgery.
Structure
Data?1582753164
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0014260 (Desmopressin)

[NO NAME]
  Mrv0541 04221221522D          
Created with ChemWriter - http://chemwriter.com
 74 77  0  0  1  0            999 V2000
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M  END
Download

3D MOL for HMDB0014260 (Desmopressin)

HMDB0014260
     RDKit          3D
Desmopressin
138141  0  0  0  0  0  0  0  0999 V2000
   12.0912    1.4708    1.8022 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1775    1.7788    0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8032    3.0997    0.1238 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6467    0.8368   -0.3986 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0014260 (Desmopressin)

[NO NAME]
  Mrv0541 04221221522D          
Created with ChemWriter - http://chemwriter.com
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M  END
> <DATABASE_ID>
HMDB0014260

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H64N14O12S2/c47-35(62)15-14-29-40(67)58-32(22-36(48)63)43(70)59-33(45(72)60-18-5-9-34(60)44(71)56-28(8-4-17-52-46(50)51)39(66)53-23-37(49)64)24-74-73-19-16-38(65)54-30(21-26-10-12-27(61)13-11-26)41(68)57-31(42(69)55-29)20-25-6-2-1-3-7-25/h1-3,6-7,10-13,28-34,61H,4-5,8-9,14-24H2,(H2,47,62)(H2,48,63)(H2,49,64)(H,53,66)(H,54,65)(H,55,69)(H,56,71)(H,57,68)(H,58,67)(H,59,70)(H4,50,51,52)/t28-,29-,30-,31-,32-,33-,34-/m0/s1

> <INCHI_KEY>
NFLWUMRGJYTJIN-NXBWRCJVSA-N

> <FORMULA>
C46H64N14O12S2

> <MOLECULAR_WEIGHT>
1069.217

> <EXACT_MASS>
1068.426954962

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
106.19431389130182

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(2S)-1-[(4R,7S,10S,13S,16S)-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}-5-carbamimidamido-N-(carbamoylmethyl)pentanamide

> <ALOGPS_LOGP>
-1.04

> <JCHEM_LOGP>
-6.128255121522684

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.344258946590854

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.496980961426173

> <JCHEM_PKA_STRONGEST_BASIC>
11.771940185101531

> <JCHEM_POLAR_SURFACE_AREA>
435.40999999999985

> <JCHEM_REFRACTIVITY>
279.7799

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
desmopressin

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0014260 (Desmopressin)

HMDB0014260
     RDKit          3D
Desmopressin
138141  0  0  0  0  0  0  0  0999 V2000
   12.0912    1.4708    1.8022 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1775    1.7788    0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8032    3.0997    0.1238 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6467    0.8368   -0.3986 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9512   -0.2455   -0.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8944    0.0576   -1.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    0.8123   -1.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7008    0.3034   -0.7240 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5735    1.2692   -0.6507 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2427    0.8251   -0.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1007   -0.3953   -1.0578 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1099    1.7404   -0.7746 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1245    2.4269    0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6947    2.9536    0.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9940    2.4948   -0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7859    1.2705   -0.8175 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1766    0.0603   -1.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037   -0.9522   -1.4279 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6828   -0.1533   -0.8763 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3792   -0.1024    0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1835    0.7353    0.9089 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8751    1.5747   -0.9194 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7221    3.1458   -0.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2469    3.0073   -0.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7405    2.3067    0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9377    1.3908    0.7617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9241    2.5213    1.0230 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2960    2.4583    0.5350 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0552    3.6987    0.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4510    3.5976    0.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9120    4.1010   -0.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2371    3.9742   -1.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1434    3.3316   -0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4702    3.2019   -0.7570 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6603    2.8321    0.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3725    2.9383    1.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3757    2.2022   -0.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0659    3.1526   -1.6976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7778    0.9508   -1.4797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2996   -0.3353   -0.9655 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3838   -1.3517   -1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6726   -1.0742   -0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6409   -0.4092   -1.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8661   -0.1354   -0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1321   -0.5262    0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1544   -1.1905    1.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9389   -1.4687    0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0788   -0.7553   -1.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3524   -0.9948   -2.9670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7746   -0.8998   -1.2705 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2526   -1.7584   -0.2232 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1089   -1.8915    0.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6223   -2.7530    2.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4939   -4.1896    1.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5892   -5.0339    2.5111 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1837   -4.7531    0.9147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7328   -3.0109   -0.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4035   -3.5855   -1.6804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5405   -3.6688   -0.3352 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3161   -2.8913   -0.0509 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6687   -3.8878    0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8945   -4.9291   -0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7835   -6.0176   -0.3522 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2845   -4.8427   -1.6373 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1684   -2.2058   -1.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5888   -2.3817   -2.3092 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2907   -1.4202   -1.4610 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0820    0.1204    0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0684    1.1144    1.4507 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4533   -1.1435    1.1722 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8266   -1.3495    2.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1637   -2.7891    2.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0956   -3.7444    1.7414 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5071   -3.1141    3.9585 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7600    2.1844    2.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5219    3.7331   -0.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8082    3.3679    0.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6694    0.9648   -0.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6730   -0.9520   -0.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7135   -0.9230   -1.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4069    0.5567   -2.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5439   -0.9437   -2.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1177    0.8729   -2.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9292    1.8918   -1.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2506   -0.6527   -1.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7948    2.2398   -0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2801    2.5813   -1.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3597    1.6448    1.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8098    3.2746    0.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7020    4.0614    0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2205    2.5695    1.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1719    3.2012   -1.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9596    2.3128   -0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078    0.7204   -1.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4369   -1.0998    1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1821    0.4839    1.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3839    3.9264   -1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5726    3.5316    0.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322    2.4273   -1.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6130    4.0562   -0.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8534    2.7597    2.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8365    1.6157    1.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0663    3.8306    2.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6236    4.6185    0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
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 44115  1  0
 45116  1  0
 46117  1  0
 47118  1  0
 50119  1  0
 51120  1  1
 52121  1  0
 52122  1  0
 53123  1  0
 53124  1  0
 55125  1  0
 55126  1  0
 59127  1  0
 60128  1  1
 61129  1  0
 61130  1  0
 63131  1  0
 63132  1  0
 67133  1  0
 70134  1  0
 71135  1  0
 71136  1  0
 73137  1  0
 73138  1  0
M  END
Download

PDB for HMDB0014260 (Desmopressin)

HEADER    PROTEIN                                 22-APR-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: [NO NAME]                                         
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-12         0                                  
HETATM    1  N   UNK     0       0.000 -14.681   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       1.258 -13.926   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.601 -14.681   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       3.943 -13.926   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       5.285 -14.681   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.627 -13.926   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       7.969 -14.681   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       9.228 -13.926   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      10.570 -14.681   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.258 -12.416   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       5.285 -16.274   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.627 -12.416   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.285 -11.661   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.285 -10.151   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       3.943  -9.396   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       9.228 -12.416   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.053 -11.493   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      10.486 -11.493   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       8.473 -10.067   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.983 -10.067   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.828 -12.248   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.171 -11.493   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      14.513 -12.248   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      15.771 -11.493   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.113 -12.248   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      18.456 -11.493   0.000  0.00  0.00           N+0
HETATM   27  O   UNK     0      11.828 -13.842   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      13.171  -9.983   0.000  0.00  0.00           C+0
HETATM   29  S   UNK     0      11.828  -9.228   0.000  0.00  0.00           S+0
HETATM   30  S   UNK     0      11.828  -7.718   0.000  0.00  0.00           S+0
HETATM   31  O   UNK     0      15.771  -9.983   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      17.113 -13.842   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.456 -14.597   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      18.456 -16.107   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0      19.798 -13.842   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      18.456  -9.983   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      19.798  -9.228   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      17.113  -9.228   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      21.140  -9.983   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      22.482  -9.228   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      23.824  -9.983   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      25.167  -9.228   0.000  0.00  0.00           N+0
HETATM   43  O   UNK     0      23.824 -11.577   0.000  0.00  0.00           O+0
HETATM   44  N   UNK     0      19.798  -7.718   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      21.140  -5.369   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      21.140  -6.963   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      19.798  -4.614   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      18.456  -5.369   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      18.456  -6.963   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      23.824  -5.369   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      23.824  -6.963   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      22.482  -4.614   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      22.482  -7.718   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0      13.171  -5.369   0.000  0.00  0.00           N+0
HETATM   55  C   UNK     0      11.828  -4.614   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      10.486  -5.369   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      10.486  -6.963   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      15.771  -5.369   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      15.771  -6.963   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      14.513  -4.614   0.000  0.00  0.00           C+0
HETATM   61  N   UNK     0      17.113  -4.614   0.000  0.00  0.00           N+0
HETATM   62  O   UNK     0      17.113  -7.718   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      14.513  -3.104   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      17.113  -3.104   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      15.771  -2.349   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      18.456  -2.349   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      18.456  -0.755   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      15.771  -0.755   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      17.113   0.000   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      11.828  -3.104   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      19.798   0.000   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0       2.601 -10.151   0.000  0.00  0.00           C+0
HETATM   73  N   UNK     0       2.601 -11.661   0.000  0.00  0.00           N+0
HETATM   74  N   UNK     0       1.258  -9.396   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   16                                                  
CONECT    9    8                                                            
CONECT   10    2                                                            
CONECT   11    5                                                            
CONECT   12    6   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   72                                                       
CONECT   16    8   17   18                                                  
CONECT   17   16   19                                                       
CONECT   18   16   20   21                                                  
CONECT   19   17   20                                                       
CONECT   20   18   19                                                       
CONECT   21   18   22   27                                                  
CONECT   22   21   23   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   31                                                  
CONECT   25   24   26   32                                                  
CONECT   26   25   36                                                       
CONECT   27   21                                                            
CONECT   28   22   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   57                                                       
CONECT   31   24                                                            
CONECT   32   25   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   26   37   38                                                  
CONECT   37   36   39   44                                                  
CONECT   38   36                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   37   49                                                       
CONECT   45   47   52   46                                                  
CONECT   46   45   53                                                       
CONECT   47   45   48                                                       
CONECT   48   47   61   49                                                  
CONECT   49   44   48   62                                                  
CONECT   50   51   52                                                       
CONECT   51   50   53                                                       
CONECT   52   45   50                                                       
CONECT   53   46   51                                                       
CONECT   54   55   60                                                       
CONECT   55   54   56   70                                                  
CONECT   56   55   57                                                       
CONECT   57   30   56                                                       
CONECT   58   59   60   61                                                  
CONECT   59   58                                                            
CONECT   60   54   58   63                                                  
CONECT   61   48   58                                                       
CONECT   62   49                                                            
CONECT   63   60   65                                                       
CONECT   64   66   65                                                       
CONECT   65   63   64   68                                                  
CONECT   66   64   67                                                       
CONECT   67   66   69   71                                                  
CONECT   68   65   69                                                       
CONECT   69   67   68                                                       
CONECT   70   55                                                            
CONECT   71   67                                                            
CONECT   72   15   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  154    0
END
Download

3D PDB for HMDB0014260 (Desmopressin)

COMPND    HMDB0014260
HETATM    1  N1  UNL     1      12.091   1.471   1.802  1.00  0.00           N  
HETATM    2  C1  UNL     1      12.178   1.779   0.527  1.00  0.00           C  
HETATM    3  N2  UNL     1      11.803   3.100   0.124  1.00  0.00           N  
HETATM    4  N3  UNL     1      12.647   0.837  -0.399  1.00  0.00           N  
HETATM    5  C2  UNL     1      11.951  -0.245  -0.986  1.00  0.00           C  
HETATM    6  C3  UNL     1      10.894   0.058  -1.963  1.00  0.00           C  
HETATM    7  C4  UNL     1       9.700   0.812  -1.681  1.00  0.00           C  
HETATM    8  C5  UNL     1       8.701   0.303  -0.724  1.00  0.00           C  
HETATM    9  N4  UNL     1       7.574   1.269  -0.651  1.00  0.00           N  
HETATM   10  C6  UNL     1       6.243   0.825  -0.838  1.00  0.00           C  
HETATM   11  O1  UNL     1       6.101  -0.395  -1.058  1.00  0.00           O  
HETATM   12  C7  UNL     1       5.110   1.740  -0.775  1.00  0.00           C  
HETATM   13  C8  UNL     1       5.125   2.427   0.623  1.00  0.00           C  
HETATM   14  C9  UNL     1       3.695   2.954   0.766  1.00  0.00           C  
HETATM   15  C10 UNL     1       2.994   2.495  -0.490  1.00  0.00           C  
HETATM   16  N5  UNL     1       3.786   1.271  -0.818  1.00  0.00           N  
HETATM   17  C11 UNL     1       3.177   0.060  -1.053  1.00  0.00           C  
HETATM   18  O2  UNL     1       3.804  -0.952  -1.428  1.00  0.00           O  
HETATM   19  C12 UNL     1       1.683  -0.153  -0.876  1.00  0.00           C  
HETATM   20  C13 UNL     1       1.379  -0.102   0.604  1.00  0.00           C  
HETATM   21  S1  UNL     1      -0.183   0.735   0.909  1.00  0.00           S  
HETATM   22  S2  UNL     1      -0.875   1.575  -0.919  1.00  0.00           S  
HETATM   23  C14 UNL     1      -1.722   3.146  -0.700  1.00  0.00           C  
HETATM   24  C15 UNL     1      -3.247   3.007  -0.881  1.00  0.00           C  
HETATM   25  C16 UNL     1      -3.741   2.307   0.330  1.00  0.00           C  
HETATM   26  O3  UNL     1      -2.938   1.391   0.762  1.00  0.00           O  
HETATM   27  N6  UNL     1      -4.924   2.521   1.023  1.00  0.00           N  
HETATM   28  C17 UNL     1      -6.296   2.458   0.535  1.00  0.00           C  
HETATM   29  C18 UNL     1      -7.055   3.699   0.904  1.00  0.00           C  
HETATM   30  C19 UNL     1      -8.451   3.598   0.425  1.00  0.00           C  
HETATM   31  C20 UNL     1      -8.912   4.101  -0.769  1.00  0.00           C  
HETATM   32  C21 UNL     1     -10.237   3.974  -1.167  1.00  0.00           C  
HETATM   33  C22 UNL     1     -11.143   3.332  -0.365  1.00  0.00           C  
HETATM   34  O4  UNL     1     -12.470   3.202  -0.757  1.00  0.00           O  
HETATM   35  C23 UNL     1     -10.660   2.832   0.834  1.00  0.00           C  
HETATM   36  C24 UNL     1      -9.373   2.938   1.252  1.00  0.00           C  
HETATM   37  C25 UNL     1      -6.376   2.202  -0.895  1.00  0.00           C  
HETATM   38  O5  UNL     1      -6.066   3.153  -1.698  1.00  0.00           O  
HETATM   39  N7  UNL     1      -6.778   0.951  -1.480  1.00  0.00           N  
HETATM   40  C26 UNL     1      -6.300  -0.335  -0.966  1.00  0.00           C  
HETATM   41  C27 UNL     1      -7.384  -1.352  -1.224  1.00  0.00           C  
HETATM   42  C28 UNL     1      -8.673  -1.074  -0.595  1.00  0.00           C  
HETATM   43  C29 UNL     1      -9.641  -0.409  -1.326  1.00  0.00           C  
HETATM   44  C30 UNL     1     -10.866  -0.135  -0.757  1.00  0.00           C  
HETATM   45  C31 UNL     1     -11.132  -0.526   0.551  1.00  0.00           C  
HETATM   46  C32 UNL     1     -10.154  -1.190   1.270  1.00  0.00           C  
HETATM   47  C33 UNL     1      -8.939  -1.469   0.723  1.00  0.00           C  
HETATM   48  C34 UNL     1      -5.079  -0.755  -1.731  1.00  0.00           C  
HETATM   49  O6  UNL     1      -5.352  -0.995  -2.967  1.00  0.00           O  
HETATM   50  N8  UNL     1      -3.775  -0.900  -1.270  1.00  0.00           N  
HETATM   51  C35 UNL     1      -3.253  -1.758  -0.223  1.00  0.00           C  
HETATM   52  C36 UNL     1      -4.109  -1.892   0.956  1.00  0.00           C  
HETATM   53  C37 UNL     1      -3.622  -2.753   2.074  1.00  0.00           C  
HETATM   54  C38 UNL     1      -3.494  -4.190   1.797  1.00  0.00           C  
HETATM   55  N9  UNL     1      -2.589  -5.034   2.511  1.00  0.00           N  
HETATM   56  O7  UNL     1      -4.184  -4.753   0.915  1.00  0.00           O  
HETATM   57  C39 UNL     1      -2.733  -3.011  -0.749  1.00  0.00           C  
HETATM   58  O8  UNL     1      -3.403  -3.586  -1.680  1.00  0.00           O  
HETATM   59  N10 UNL     1      -1.541  -3.669  -0.335  1.00  0.00           N  
HETATM   60  C40 UNL     1      -0.316  -2.891  -0.051  1.00  0.00           C  
HETATM   61  C41 UNL     1       0.669  -3.888   0.492  1.00  0.00           C  
HETATM   62  C42 UNL     1       0.894  -4.929  -0.553  1.00  0.00           C  
HETATM   63  N11 UNL     1       1.784  -6.018  -0.352  1.00  0.00           N  
HETATM   64  O9  UNL     1       0.284  -4.843  -1.637  1.00  0.00           O  
HETATM   65  C43 UNL     1       0.168  -2.206  -1.270  1.00  0.00           C  
HETATM   66  O10 UNL     1      -0.589  -2.382  -2.309  1.00  0.00           O  
HETATM   67  N12 UNL     1       1.291  -1.420  -1.461  1.00  0.00           N  
HETATM   68  C44 UNL     1       9.082   0.120   0.678  1.00  0.00           C  
HETATM   69  O11 UNL     1       9.068   1.114   1.451  1.00  0.00           O  
HETATM   70  N13 UNL     1       9.453  -1.144   1.172  1.00  0.00           N  
HETATM   71  C45 UNL     1       9.827  -1.349   2.563  1.00  0.00           C  
HETATM   72  C46 UNL     1      10.164  -2.789   2.797  1.00  0.00           C  
HETATM   73  N14 UNL     1      10.096  -3.744   1.741  1.00  0.00           N  
HETATM   74  O12 UNL     1      10.507  -3.114   3.958  1.00  0.00           O  
HETATM   75  H1  UNL     1      11.760   2.184   2.463  1.00  0.00           H  
HETATM   76  H2  UNL     1      12.522   3.733  -0.297  1.00  0.00           H  
HETATM   77  H3  UNL     1      10.808   3.368   0.273  1.00  0.00           H  
HETATM   78  H4  UNL     1      13.669   0.965  -0.695  1.00  0.00           H  
HETATM   79  H5  UNL     1      11.673  -0.952  -0.165  1.00  0.00           H  
HETATM   80  H6  UNL     1      12.713  -0.923  -1.563  1.00  0.00           H  
HETATM   81  H7  UNL     1      11.407   0.557  -2.870  1.00  0.00           H  
HETATM   82  H8  UNL     1      10.544  -0.944  -2.446  1.00  0.00           H  
HETATM   83  H9  UNL     1       9.118   0.873  -2.689  1.00  0.00           H  
HETATM   84  H10 UNL     1       9.929   1.892  -1.425  1.00  0.00           H  
HETATM   85  H11 UNL     1       8.251  -0.653  -1.122  1.00  0.00           H  
HETATM   86  H12 UNL     1       7.795   2.240  -0.466  1.00  0.00           H  
HETATM   87  H13 UNL     1       5.280   2.581  -1.512  1.00  0.00           H  
HETATM   88  H14 UNL     1       5.360   1.645   1.368  1.00  0.00           H  
HETATM   89  H15 UNL     1       5.810   3.275   0.604  1.00  0.00           H  
HETATM   90  H16 UNL     1       3.702   4.061   0.861  1.00  0.00           H  
HETATM   91  H17 UNL     1       3.220   2.570   1.688  1.00  0.00           H  
HETATM   92  H18 UNL     1       3.172   3.201  -1.337  1.00  0.00           H  
HETATM   93  H19 UNL     1       1.960   2.313  -0.309  1.00  0.00           H  
HETATM   94  H20 UNL     1       1.208   0.720  -1.340  1.00  0.00           H  
HETATM   95  H21 UNL     1       1.437  -1.100   1.080  1.00  0.00           H  
HETATM   96  H22 UNL     1       2.182   0.484   1.089  1.00  0.00           H  
HETATM   97  H23 UNL     1      -1.384   3.926  -1.408  1.00  0.00           H  
HETATM   98  H24 UNL     1      -1.573   3.532   0.322  1.00  0.00           H  
HETATM   99  H25 UNL     1      -3.432   2.427  -1.809  1.00  0.00           H  
HETATM  100  H26 UNL     1      -3.613   4.056  -0.959  1.00  0.00           H  
HETATM  101  H27 UNL     1      -4.853   2.760   2.062  1.00  0.00           H  
HETATM  102  H28 UNL     1      -6.836   1.616   1.068  1.00  0.00           H  
HETATM  103  H29 UNL     1      -7.066   3.831   2.026  1.00  0.00           H  
HETATM  104  H30 UNL     1      -6.624   4.618   0.456  1.00  0.00           H  
HETATM  105  H31 UNL     1      -8.249   4.630  -1.435  1.00  0.00           H  
HETATM  106  H32 UNL     1     -10.559   4.385  -2.114  1.00  0.00           H  
HETATM  107  H33 UNL     1     -13.088   3.965  -0.464  1.00  0.00           H  
HETATM  108  H34 UNL     1     -11.396   2.325   1.458  1.00  0.00           H  
HETATM  109  H35 UNL     1      -9.072   2.523   2.198  1.00  0.00           H  
HETATM  110  H36 UNL     1      -7.418   1.011  -2.298  1.00  0.00           H  
HETATM  111  H37 UNL     1      -6.119  -0.159   0.097  1.00  0.00           H  
HETATM  112  H38 UNL     1      -7.470  -1.513  -2.327  1.00  0.00           H  
HETATM  113  H39 UNL     1      -6.996  -2.337  -0.831  1.00  0.00           H  
HETATM  114  H40 UNL     1      -9.499  -0.089  -2.336  1.00  0.00           H  
HETATM  115  H41 UNL     1     -11.611   0.380  -1.330  1.00  0.00           H  
HETATM  116  H42 UNL     1     -12.083  -0.307   0.973  1.00  0.00           H  
HETATM  117  H43 UNL     1     -10.394  -1.484   2.294  1.00  0.00           H  
HETATM  118  H44 UNL     1      -8.201  -1.982   1.297  1.00  0.00           H  
HETATM  119  H45 UNL     1      -3.048  -0.304  -1.764  1.00  0.00           H  
HETATM  120  H46 UNL     1      -2.319  -1.202   0.161  1.00  0.00           H  
HETATM  121  H47 UNL     1      -4.311  -0.872   1.438  1.00  0.00           H  
HETATM  122  H48 UNL     1      -5.147  -2.246   0.738  1.00  0.00           H  
HETATM  123  H49 UNL     1      -2.665  -2.361   2.516  1.00  0.00           H  
HETATM  124  H50 UNL     1      -4.331  -2.697   2.966  1.00  0.00           H  
HETATM  125  H51 UNL     1      -2.637  -4.985   3.564  1.00  0.00           H  
HETATM  126  H52 UNL     1      -1.945  -5.638   1.980  1.00  0.00           H  
HETATM  127  H53 UNL     1      -1.586  -4.703  -0.256  1.00  0.00           H  
HETATM  128  H54 UNL     1      -0.623  -2.220   0.765  1.00  0.00           H  
HETATM  129  H55 UNL     1       1.638  -3.440   0.695  1.00  0.00           H  
HETATM  130  H56 UNL     1       0.196  -4.359   1.383  1.00  0.00           H  
HETATM  131  H57 UNL     1       1.757  -6.808  -1.027  1.00  0.00           H  
HETATM  132  H58 UNL     1       2.470  -6.087   0.431  1.00  0.00           H  
HETATM  133  H59 UNL     1       2.009  -1.785  -2.170  1.00  0.00           H  
HETATM  134  H60 UNL     1       9.464  -1.955   0.535  1.00  0.00           H  
HETATM  135  H61 UNL     1      10.668  -0.704   2.886  1.00  0.00           H  
HETATM  136  H62 UNL     1       8.928  -1.082   3.187  1.00  0.00           H  
HETATM  137  H63 UNL     1       9.382  -4.489   1.774  1.00  0.00           H  
HETATM  138  H64 UNL     1      10.769  -3.673   0.956  1.00  0.00           H  
CONECT    1    2    2   75
CONECT    2    3    4
CONECT    3   76   77
CONECT    4    5   78
CONECT    5    6   79   80
CONECT    6    7   81   82
CONECT    7    8   83   84
CONECT    8    9   68   85
CONECT    9   10   86
CONECT   10   11   11   12
CONECT   12   13   16   87
CONECT   13   14   88   89
CONECT   14   15   90   91
CONECT   15   16   92   93
CONECT   16   17
CONECT   17   18   18   19
CONECT   19   20   67   94
CONECT   20   21   95   96
CONECT   21   22
CONECT   22   23
CONECT   23   24   97   98
CONECT   24   25   99  100
CONECT   25   26   26   27
CONECT   27   28  101
CONECT   28   29   37  102
CONECT   29   30  103  104
CONECT   30   31   31   36
CONECT   31   32  105
CONECT   32   33   33  106
CONECT   33   34   35
CONECT   34  107
CONECT   35   36   36  108
CONECT   36  109
CONECT   37   38   38   39
CONECT   39   40  110
CONECT   40   41   48  111
CONECT   41   42  112  113
CONECT   42   43   43   47
CONECT   43   44  114
CONECT   44   45   45  115
CONECT   45   46  116
CONECT   46   47   47  117
CONECT   47  118
CONECT   48   49   49   50
CONECT   50   51  119
CONECT   51   52   57  120
CONECT   52   53  121  122
CONECT   53   54  123  124
CONECT   54   55   56   56
CONECT   55  125  126
CONECT   57   58   58   59
CONECT   59   60  127
CONECT   60   61   65  128
CONECT   61   62  129  130
CONECT   62   63   64   64
CONECT   63  131  132
CONECT   65   66   66   67
CONECT   67  133
CONECT   68   69   69   70
CONECT   70   71  134
CONECT   71   72  135  136
CONECT   72   73   74   74
CONECT   73  137  138
END
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SMILES for HMDB0014260 (Desmopressin)

NC(=O)CC[C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O
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INCHI for HMDB0014260 (Desmopressin)

InChI=1S/C46H64N14O12S2/c47-35(62)15-14-29-40(67)58-32(22-36(48)63)43(70)59-33(45(72)60-18-5-9-34(60)44(71)56-28(8-4-17-52-46(50)51)39(66)53-23-37(49)64)24-74-73-19-16-38(65)54-30(21-26-10-12-27(61)13-11-26)41(68)57-31(42(69)55-29)20-25-6-2-1-3-7-25/h1-3,6-7,10-13,28-34,61H,4-5,8-9,14-24H2,(H2,47,62)(H2,48,63)(H2,49,64)(H,53,66)(H,54,65)(H,55,69)(H,56,71)(H,57,68)(H,58,67)(H,59,70)(H4,50,51,52)/t28-,29-,30-,31-,32-,33-,34-/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-Desamino-8-D-arginine vasopressinHMDB
1-Deamino-8-D-arginine vasopressinHMDB
Acetate, desmopressinHMDB
AdiuretinHMDB
DesmogalenHMDB
Desmopressin acetateHMDB
Desmopressine ferringHMDB
Ferring brand 2 OF desmopressin acetateHMDB
IQFA brand OF desmopressin acetateHMDB
MinirinHMDB
MinurinHMDB
Vasopressin, 1-deamino-8-D-arginineHMDB
Vasopressin, deamino arginineHMDB
Adiuretin SDHMDB
Apotex brand OF deamino arginine vasopressinHMDB
DDAVPHMDB
Deamino arginine vasopressinHMDB
Desmopressin monoacetate, trihydrateHMDB
DesmosprayHMDB
DesmotabsHMDB
Monoacetate, trihydrate desmopressinHMDB
Vasopressin, 1-desamino-8-arginineHMDB
Apo-desmopressinHMDB
OctostimHMDB
Trihydrate desmopressin monoacetateHMDB
1-Desamino-8-arginine vasopressinHMDB
Arginine vasopressin, deaminoHMDB
Desmopressin monoacetateHMDB
Ferring brand 1 OF desmopressin acetateHMDB
Ferring, desmopressineHMDB
Galen brand OF desmopressin acetateHMDB
Hoyer brand OF desmopressin acetateHMDB
Monoacetate, desmopressinHMDB
NocutilHMDB
Norgine brand OF desmopressin acetateHMDB
OctimHMDB
(2S)-2-({[(2S)-1-[(4R,7S,10S,13S,16S)-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-carbamimidamido-N-[(C-hydroxycarbonimidoyl)methyl]pentanimidateGenerator
DesmopressinMeSH
Chemical FormulaC46H64N14O12S2
Average Molecular Weight1069.217
Monoisotopic Molecular Weight1068.426954962
IUPAC Name(2S)-2-{[(2S)-1-[(4R,7S,10S,13S,16S)-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}-5-carbamimidamido-N-(carbamoylmethyl)pentanamide
Traditional Namedesmopressin
CAS Registry Number16679-58-6
SMILES
NC(=O)CC[C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O
InChI Identifier
InChI=1S/C46H64N14O12S2/c47-35(62)15-14-29-40(67)58-32(22-36(48)63)43(70)59-33(45(72)60-18-5-9-34(60)44(71)56-28(8-4-17-52-46(50)51)39(66)53-23-37(49)64)24-74-73-19-16-38(65)54-30(21-26-10-12-27(61)13-11-26)41(68)57-31(42(69)55-29)20-25-6-2-1-3-7-25/h1-3,6-7,10-13,28-34,61H,4-5,8-9,14-24H2,(H2,47,62)(H2,48,63)(H2,49,64)(H,53,66)(H,54,65)(H,55,69)(H,56,71)(H,57,68)(H,58,67)(H,59,70)(H4,50,51,52)/t28-,29-,30-,31-,32-,33-,34-/m0/s1
InChI KeyNFLWUMRGJYTJIN-NXBWRCJVSA-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
  • Arginine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • Proline or derivatives
  • Macrolactam
  • 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
  • Fatty amide
  • Fatty acyl
  • N-acyl-amine
  • Monocyclic benzene moiety
  • Benzenoid
  • Tertiary carboxylic acid amide
  • Pyrrolidine
  • Secondary carboxylic acid amide
  • Primary carboxylic acid amide
  • Lactam
  • Carboxamide group
  • Organic disulfide
  • Guanidine
  • Azacycle
  • Organoheterocyclic compound
  • Carboximidamide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Imine
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.11 g/LNot Available
LogP-4.2Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.11 g/LALOGPS
logP-1ALOGPS
logP-6.1ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)9.5ChemAxon
pKa (Strongest Basic)11.77ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count14ChemAxon
Polar Surface Area435.41 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity279.78 m³·mol⁻¹ChemAxon
Polarizability106.19 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]+321.04730932474
DeepCCS[M-H]-319.32330932474
DeepCCS[M-2H]-353.35630932474
DeepCCS[M+Na]+327.37630932474
AllCCS[M+H]+309.632859911
AllCCS[M+H-H2O]+310.632859911
AllCCS[M+NH4]+308.732859911
AllCCS[M+Na]+308.432859911
AllCCS[M-H]-272.832859911
AllCCS[M+Na-2H]-278.132859911
AllCCS[M+HCOO]-283.832859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Desmopressin 10V, Positive-QTOFsplash10-0uk9-9011031000-1d6802a7b18080efdaeb2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Desmopressin 20V, Positive-QTOFsplash10-00di-9010000000-c5fdb0c4c4cf6d1cfafc2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Desmopressin 40V, Positive-QTOFsplash10-00di-8952211020-3a2efe5f548886dadf6c2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Desmopressin 10V, Negative-QTOFsplash10-0aba-9000003002-4cf0ccd456fee85d2b712016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Desmopressin 20V, Negative-QTOFsplash10-0pcd-9010113003-c0ade215a530007b59892016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Desmopressin 40V, Negative-QTOFsplash10-056u-9344010102-0406e167780abef3e26d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Desmopressin 10V, Positive-QTOFsplash10-014i-9000000000-820077d20260200b32ae2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Desmopressin 20V, Positive-QTOFsplash10-1000-9000000001-65f5bb769b170a3e80b52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Desmopressin 40V, Positive-QTOFsplash10-054o-9510000410-08822797ba2c96807ca12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Desmopressin 10V, Negative-QTOFsplash10-014i-9000000000-aeb918af57f12213ea522021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Desmopressin 20V, Negative-QTOFsplash10-00kf-9000000002-3747a3925ddfddeb1c6a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Desmopressin 40V, Negative-QTOFsplash10-0006-9000000312-ca83a9046994608199d52021-09-22Wishart 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
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00035 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00035 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB00035
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID10481973
KEGG Compound IDC06944
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDesmopressin
METLIN IDNot Available
PubChem Compound16051933
PDB IDNot Available
ChEBI ID466861
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Leissinger C, Becton D, Cornell C Jr, Cox Gill J: High-dose DDAVP intranasal spray (Stimate) for the prevention and treatment of bleeding in patients with mild haemophilia A, mild or moderate type 1 von Willebrand disease and symptomatic carriers of haemophilia A. Haemophilia. 2001 May;7(3):258-66. [PubMed:11380629 ]
  2. Sequence Information [Link]

Enzymes

Enzyme Details
1. Prostaglandin G/H synthase 2
General function:
Involved in peroxidase activity
Specific function:
Mediates the formation of prostaglandins from arachidonate. May have a role as a major mediator of inflammation and/or a role for prostanoid signaling in activity-dependent plasticity.
Gene Name:
PTGS2
Uniprot ID:
P35354
Molecular weight:
68995.625
References
  1. Kotnik P, Nielsen J, Kwon TH, Krzisnik C, Frokiaer J, Nielsen S: Altered expression of COX-1, COX-2, and mPGES in rats with nephrogenic and central diabetes insipidus. Am J Physiol Renal Physiol. 2005 May;288(5):F1053-68. Epub 2005 Jan 11. [PubMed:15644490 ]
Enzyme Details
2. Prostaglandin G/H synthase 1
General function:
Involved in peroxidase activity
Specific function:
May play an important role in regulating or promoting cell proliferation in some normal and neoplastically transformed cells.
Gene Name:
PTGS1
Uniprot ID:
P23219
Molecular weight:
68685.82
References
  1. Kotnik P, Nielsen J, Kwon TH, Krzisnik C, Frokiaer J, Nielsen S: Altered expression of COX-1, COX-2, and mPGES in rats with nephrogenic and central diabetes insipidus. Am J Physiol Renal Physiol. 2005 May;288(5):F1053-68. Epub 2005 Jan 11. [PubMed:15644490 ]
Enzyme Details
3. 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
References
  1. Loichot C, Cazaubon C, De Jong W, Helwig JJ, Nisato D, Imbs JL, Barthelmebs M: Nitric oxide, but not vasopressin V2 receptor-mediated vasodilation, modulates vasopressin-induced renal vasoconstriction in rats. Naunyn Schmiedebergs Arch Pharmacol. 2000 Mar;361(3):319-26. [PubMed:10731046 ]
  2. Mechaly I, Laurent F, Portet K, Serrano J, Cros G: Vasopressin V2 (SR121463A) and V1a (SR49059) receptor antagonists both inhibit desmopressin vasorelaxing activity. Eur J Pharmacol. 1999 Nov 3;383(3):287-90. [PubMed:10594321 ]
  3. Barthelmebs M, Krieger JP, Grima M, Nisato D, Imbs JL: Vascular effects of [Arg8]vasopressin in the isolated perfused rat kidney. Eur J Pharmacol. 1996 Oct 31;314(3):325-32. [PubMed:8957254 ]
  4. Pequeux C, Keegan BP, Hagelstein MT, Geenen V, Legros JJ, North WG: Oxytocin- and vasopressin-induced growth of human small-cell lung cancer is mediated by the mitogen-activated protein kinase pathway. Endocr Relat Cancer. 2004 Dec;11(4):871-85. [PubMed:15613460 ]
Enzyme Details
4. 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
References
  1. Del Tredici AL, Vanover KE, Knapp AE, Bertozzi SM, Nash NR, Burstein ES, Lameh J, Currier EA, Davis RE, Brann MR, Mohell N, Olsson R, Piu F: Identification of novel selective V2 receptor non-peptide agonists. Biochem Pharmacol. 2008 Oct 30;76(9):1134-41. doi: 10.1016/j.bcp.2008.08.004. Epub 2008 Aug 12. [PubMed:18761325 ]
  2. Slusarz MJ, Slusarz R, Ciarkowski J: Investigation of mechanism of desmopressin binding in vasopressin V2 receptor versus vasopressin V1a and oxytocin receptors: molecular dynamics simulation of the agonist-bound state in the membrane-aqueous system. Biopolymers. 2006 Apr 5;81(5):321-38. [PubMed:16333859 ]
  3. Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]
Enzyme Details
5. 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
References
  1. Pequeux C, Keegan BP, Hagelstein MT, Geenen V, Legros JJ, North WG: Oxytocin- and vasopressin-induced growth of human small-cell lung cancer is mediated by the mitogen-activated protein kinase pathway. Endocr Relat Cancer. 2004 Dec;11(4):871-85. [PubMed:15613460 ]
  2. Dinan TG, O'Brien S, Lavelle E, Scott LV: Further neuroendocrine evidence of enhanced vasopressin V3 receptor responses in melancholic depression. Psychol Med. 2004 Jan;34(1):169-72. [PubMed:14971638 ]
  3. Craighead M, Milne R, Campbell-Wan L, Watson L, Presland J, Thomson FJ, Marston HM, Macsweeney CP: Characterization of a novel and selective V1B receptor antagonist. Prog Brain Res. 2008;170:527-35. doi: 10.1016/S0079-6123(08)00440-8. [PubMed:18655906 ]