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Showing metabocard for Terlipressin (HMDB0015569)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (3) Show 3 proteinsXML
enzymes (3) Show 3 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:52 UTC
Update Date2022-03-07 02:52:02 UTC
HMDB IDHMDB0015569
Secondary Accession Numbers
  • HMDB15569
Metabolite Identification
Common NameTerlipressin
DescriptionTerlipressin is only found in individuals that have used or taken this drug. It is an analogue of vasopressin used as a vasoactive drug in the management of hypotension. It has been found to be effective when norepinephrine does not help. [Wikipedia ]Terlipressin acts on three different receptors, vasopressin receptor V1a (which initiates vasoconstriction, liver gluconeogenesis, platelet aggregation and release of factor VIII), vasopressin receptor V1b (which mediates corticotrophin secretion from the pituitary) and vasopressin receptor V2 which controls free water reabsorption in the renal medullar. The binding of terlipressin to the V2 receptor activates adenylate cyclase which causes the release of aquaporin 2 channels into the cells lining the renal medullar duct. This allows water to be reabsorbed down an osmotic gradient so the urine is more concentrated.
Structure
Data?1582753312
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0015569 (Terlipressin)

2638
  Mrv0541 02231216202D          

 85 88  0  0  1  0            999 V2000
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M  END
Download

3D MOL for HMDB0015569 (Terlipressin)

HMDB0015569
     RDKit          3D
Terlipressin
159162  0  0  0  0  0  0  0  0999 V2000
   12.4273    2.6171   -1.5867 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4090    3.6059   -1.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0427    3.1072   -2.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4230    2.1639   -1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0015569 (Terlipressin)

2638
  Mrv0541 02231216202D          

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    9.2830   -1.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9554   -5.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6713   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5279    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4705   -1.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5652   -0.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5279    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3858   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6713   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9402   -0.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0349   -0.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1003   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3858   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2225   -0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2424    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9568    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6713    4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6713    5.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0015569

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C52H74N16O15S2/c53-17-5-4-9-31(45(76)60-23-41(57)72)63-51(82)38-10-6-18-68(38)52(83)37-27-85-84-26-36(61-44(75)25-59-43(74)24-58-42(73)22-54)50(81)65-34(20-29-11-13-30(69)14-12-29)48(79)64-33(19-28-7-2-1-3-8-28)47(78)62-32(15-16-39(55)70)46(77)66-35(21-40(56)71)49(80)67-37/h1-3,7-8,11-14,31-38,69H,4-6,9-10,15-27,53-54H2,(H2,55,70)(H2,56,71)(H2,57,72)(H,58,73)(H,59,74)(H,60,76)(H,61,75)(H,62,78)(H,63,82)(H,64,79)(H,65,81)(H,66,77)(H,67,80)/t31-,32-,33-,34-,35-,36-,37-,38-/m0/s1

> <INCHI_KEY>
BENFXAYNYRLAIU-QSVFAHTRSA-N

> <FORMULA>
C52H74N16O15S2

> <MOLECULAR_WEIGHT>
1227.372

> <EXACT_MASS>
1226.496097158

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
123.8817855326687

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.62

> <JCHEM_LOGP>
-10.092697149141001

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
11.385296348271691

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.428936166184936

> <JCHEM_PKA_STRONGEST_BASIC>
10.255705469539802

> <JCHEM_POLAR_SURFACE_AREA>
512.8499999999996

> <JCHEM_REFRACTIVITY>
305.18290000000025

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
terlipressin

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0015569 (Terlipressin)

HMDB0015569
     RDKit          3D
Terlipressin
159162  0  0  0  0  0  0  0  0999 V2000
   12.4273    2.6171   -1.5867 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4090    3.6059   -1.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0427    3.1072   -2.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4230    2.1639   -1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1663    0.9087   -0.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4146    0.0206    0.1163 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1397   -0.3025   -0.4207 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9156    0.2239   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8137    1.0625    0.9032 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7058   -0.2923   -0.7237 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8028    0.1849   -2.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1259    1.5428   -2.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5403    1.7035   -0.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4769    0.3238   -0.2531 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4688   -0.3926    0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7477   -1.5934    0.7849 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1046    0.0631    0.7114 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2180    1.1183    1.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6345    1.3303    2.6572 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9695    0.7785    1.3858 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5517    1.4381    1.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6019    1.3777    0.9036 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1484    2.1444   -0.2163 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8489    2.9089   -1.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1064    3.0283   -1.0143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1122    3.5522   -2.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9950    4.3985   -3.0709 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4951    5.5497   -2.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1979    5.8331   -1.2749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4136    6.4954   -3.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6077    7.6030   -2.3961 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8245    8.6940   -1.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4999    9.7273   -1.9324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1973    8.7352   -0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4924    9.9604    0.3728 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9163    1.9384    1.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9635    3.1528    1.5979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0155    1.0261    1.6423 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8871   -0.3900    1.4081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9502   -1.1577    2.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9063   -0.9919    3.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1621   -1.8120    4.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1142   -1.6960    5.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8376   -0.7104    6.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7676   -0.6236    7.8268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6025    0.1372    5.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6306   -0.0076    4.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0644   -0.7390   -0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3917    0.2563   -0.7834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9201   -1.9907   -0.6152 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0342   -3.0781   -0.1325 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7793   -4.3918   -0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1806   -4.8240   -1.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2888   -5.6681   -2.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5936   -6.1145   -3.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7862   -5.7469   -4.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6638   -4.9283   -3.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3074   -4.5142   -2.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8725   -3.0972   -1.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8871   -2.0654   -1.8898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7651   -3.9169   -1.1545 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6456   -4.2764   -0.3743 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8219   -5.1812    0.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3654   -6.5079    0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8765   -7.6828    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2742   -9.0025    0.4583 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0573   -7.6484   -0.8668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4528   -4.6034   -1.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6228   -5.3092   -2.2219 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612   -4.1574   -0.9540 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2732   -2.7545   -0.7958 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5903   -1.8468   -1.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9590   -2.2877   -3.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2289   -2.0483   -3.6704 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1047   -2.8820   -3.8539 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209   -2.3250    0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0924   -3.2951    1.4777 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2844   -1.0598    1.1791 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4623    0.6145    1.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5940    0.2876    2.3272 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4392    1.5463    1.8692 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4891    2.1310    3.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2462    2.9414    3.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0463    3.5948    4.6551 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4107    3.0279    2.5233 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8658    2.6961   -0.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1787    2.7019   -2.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3387    4.1248   -0.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7139    4.4188   -2.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1218    2.6393   -3.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3642    3.9956   -2.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3878    1.9386   -1.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2976    2.7444   -0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2059    0.3441   -1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1701    1.0503   -0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9891   -0.9578    0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1633   -1.0250   -1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6881   -1.3875   -0.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2582   -0.5221   -2.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8604    0.3380   -2.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7937    2.3493   -2.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2641    1.5291   -2.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5440    2.1804   -0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1443    2.3510   -0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0015569 (Terlipressin)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 2638                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0      14.317  -1.540   0.000  0.00  0.00           S+0
HETATM    2  S   UNK     0      15.651  -0.770   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0       7.285  -0.307   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       8.982  -1.540   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       4.172   4.291   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       8.982  -3.080   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      13.753  -4.056   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      10.316  -8.470   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      16.985  -7.700   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       6.597   9.286   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      20.986  -0.770   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      22.319  -6.160   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      11.650 -10.780   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      20.986   0.770   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      27.654  -6.160   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      19.652   6.160   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      24.987   7.700   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0      10.316   0.770   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       6.461   2.230   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0      11.650  -3.080   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0       5.957   6.273   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0      11.650  -6.160   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0      11.816   8.177   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      15.651  -5.390   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      19.652  -6.160   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      19.652  -3.080   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      18.318   0.770   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0       7.649  -8.470   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0       3.988   9.840   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0      14.317 -10.780   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0      20.986   3.850   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0      22.319   7.700   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0      24.987  10.780   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       9.070   1.675   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.546   3.140   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.086   3.140   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.562   1.675   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.606   1.199   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.316  -0.770   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.650  -1.540   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.781   3.736   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.983  -0.770   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.246   4.212   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.566   5.719   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.637   4.767   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.316  -3.850   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.316  -5.390   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.031   6.194   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.982  -6.160   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.351   7.701   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      14.317  -6.160   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.812   7.304   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      12.983  -5.390   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      16.985  -1.540   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      14.317  -7.700   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       8.982  -7.700   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      18.318  -0.770   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      18.318  -5.390   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      16.985  -6.160   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      20.986  -3.850   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       5.133   8.810   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      12.983  -8.470   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      19.652  -1.540   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      18.318  -3.850   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      20.986  -5.390   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      22.319  -3.080   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      17.328  -2.670   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      12.983 -10.010   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      23.653  -3.850   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      19.652   1.540   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      15.812  -2.938   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      17.855  -1.223   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      19.652   3.080   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      24.987  -3.080   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      23.653  -5.390   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      14.822  -1.758   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      16.865  -0.043   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      26.321  -3.850   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      24.987  -6.160   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      15.349  -0.311   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      26.321  -5.390   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      20.986   5.390   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      22.319   6.160   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      23.653   8.470   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      23.653  10.010   0.000  0.00  0.00           C+0
CONECT    1    2   42                                                       
CONECT    2    1   54                                                       
CONECT    3   38                                                            
CONECT    4   39                                                            
CONECT    5   45                                                            
CONECT    6   46                                                            
CONECT    7   53                                                            
CONECT    8   56                                                            
CONECT    9   59                                                            
CONECT   10   61                                                            
CONECT   11   63                                                            
CONECT   12   65                                                            
CONECT   13   68                                                            
CONECT   14   70                                                            
CONECT   15   81                                                            
CONECT   16   82                                                            
CONECT   17   84                                                            
CONECT   18   34   37   39                                                  
CONECT   19   38   41                                                       
CONECT   20   40   46                                                       
CONECT   21   45   52                                                       
CONECT   22   47   53                                                       
CONECT   23   50                                                            
CONECT   24   51   59                                                       
CONECT   25   58   65                                                       
CONECT   26   60   63                                                       
CONECT   27   57   70                                                       
CONECT   28   56                                                            
CONECT   29   61                                                            
CONECT   30   68                                                            
CONECT   31   73   82                                                       
CONECT   32   83   84                                                       
CONECT   33   85                                                            
CONECT   34   18   35   38                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   18   36                                                       
CONECT   38    3   19   34                                                  
CONECT   39    4   18   40                                                  
CONECT   40   20   39   42                                                  
CONECT   41   19   43   45                                                  
CONECT   42    1   40                                                       
CONECT   43   41   44                                                       
CONECT   44   43   48                                                       
CONECT   45    5   21   41                                                  
CONECT   46    6   20   47                                                  
CONECT   47   22   46   49                                                  
CONECT   48   44   50                                                       
CONECT   49   47   56                                                       
CONECT   50   23   48                                                       
CONECT   51   24   53   55                                                  
CONECT   52   21   61                                                       
CONECT   53    7   22   51                                                  
CONECT   54    2   57                                                       
CONECT   55   51   62                                                       
CONECT   56    8   28   49                                                  
CONECT   57   27   54   63                                                  
CONECT   58   25   59   64                                                  
CONECT   59    9   24   58                                                  
CONECT   60   26   65   66                                                  
CONECT   61   10   29   52                                                  
CONECT   62   55   68                                                       
CONECT   63   11   26   57                                                  
CONECT   64   58   67                                                       
CONECT   65   12   25   60                                                  
CONECT   66   60   69                                                       
CONECT   67   64   71   72                                                  
CONECT   68   13   30   62                                                  
CONECT   69   66   74   75                                                  
CONECT   70   14   27   73                                                  
CONECT   71   67   76                                                       
CONECT   72   67   77                                                       
CONECT   73   31   70                                                       
CONECT   74   69   78                                                       
CONECT   75   69   79                                                       
CONECT   76   71   80                                                       
CONECT   77   72   80                                                       
CONECT   78   74   81                                                       
CONECT   79   75   81                                                       
CONECT   80   76   77                                                       
CONECT   81   15   78   79                                                  
CONECT   82   16   31   83                                                  
CONECT   83   32   82                                                       
CONECT   84   17   32   85                                                  
CONECT   85   33   84                                                       
MASTER        0    0    0    0    0    0    0    0   85    0  176    0
END
Download

3D PDB for HMDB0015569 (Terlipressin)

COMPND    HMDB0015569
HETATM    1  N1  UNL     1      12.427   2.617  -1.587  1.00  0.00           N  
HETATM    2  C1  UNL     1      11.409   3.606  -1.712  1.00  0.00           C  
HETATM    3  C2  UNL     1      10.043   3.107  -2.083  1.00  0.00           C  
HETATM    4  C3  UNL     1       9.423   2.164  -1.109  1.00  0.00           C  
HETATM    5  C4  UNL     1      10.166   0.909  -0.889  1.00  0.00           C  
HETATM    6  C5  UNL     1       9.415   0.021   0.116  1.00  0.00           C  
HETATM    7  N2  UNL     1       8.140  -0.303  -0.421  1.00  0.00           N  
HETATM    8  C6  UNL     1       6.916   0.224  -0.001  1.00  0.00           C  
HETATM    9  O1  UNL     1       6.814   1.062   0.903  1.00  0.00           O  
HETATM   10  C7  UNL     1       5.706  -0.292  -0.724  1.00  0.00           C  
HETATM   11  C8  UNL     1       5.803   0.185  -2.142  1.00  0.00           C  
HETATM   12  C9  UNL     1       5.126   1.543  -2.109  1.00  0.00           C  
HETATM   13  C10 UNL     1       4.540   1.703  -0.708  1.00  0.00           C  
HETATM   14  N3  UNL     1       4.477   0.324  -0.253  1.00  0.00           N  
HETATM   15  C11 UNL     1       3.469  -0.393   0.406  1.00  0.00           C  
HETATM   16  O2  UNL     1       3.748  -1.593   0.785  1.00  0.00           O  
HETATM   17  C12 UNL     1       2.105   0.063   0.711  1.00  0.00           C  
HETATM   18  C13 UNL     1       2.218   1.118   1.822  1.00  0.00           C  
HETATM   19  S1  UNL     1       0.635   1.330   2.657  1.00  0.00           S  
HETATM   20  S2  UNL     1      -0.970   0.778   1.386  1.00  0.00           S  
HETATM   21  C14 UNL     1      -2.552   1.438   1.962  1.00  0.00           C  
HETATM   22  C15 UNL     1      -3.602   1.378   0.904  1.00  0.00           C  
HETATM   23  N4  UNL     1      -3.148   2.144  -0.216  1.00  0.00           N  
HETATM   24  C16 UNL     1      -3.849   2.909  -1.155  1.00  0.00           C  
HETATM   25  O3  UNL     1      -5.106   3.028  -1.014  1.00  0.00           O  
HETATM   26  C17 UNL     1      -3.112   3.552  -2.295  1.00  0.00           C  
HETATM   27  N5  UNL     1      -3.995   4.398  -3.071  1.00  0.00           N  
HETATM   28  C18 UNL     1      -4.495   5.550  -2.444  1.00  0.00           C  
HETATM   29  O4  UNL     1      -4.198   5.833  -1.275  1.00  0.00           O  
HETATM   30  C19 UNL     1      -5.414   6.495  -3.220  1.00  0.00           C  
HETATM   31  N6  UNL     1      -5.608   7.603  -2.396  1.00  0.00           N  
HETATM   32  C20 UNL     1      -5.825   8.694  -1.637  1.00  0.00           C  
HETATM   33  O5  UNL     1      -6.500   9.727  -1.932  1.00  0.00           O  
HETATM   34  C21 UNL     1      -5.197   8.735  -0.253  1.00  0.00           C  
HETATM   35  N7  UNL     1      -5.492   9.960   0.373  1.00  0.00           N  
HETATM   36  C22 UNL     1      -4.916   1.938   1.412  1.00  0.00           C  
HETATM   37  O6  UNL     1      -4.964   3.153   1.598  1.00  0.00           O  
HETATM   38  N8  UNL     1      -6.015   1.026   1.642  1.00  0.00           N  
HETATM   39  C23 UNL     1      -5.887  -0.390   1.408  1.00  0.00           C  
HETATM   40  C24 UNL     1      -6.950  -1.158   2.151  1.00  0.00           C  
HETATM   41  C25 UNL     1      -6.906  -0.992   3.621  1.00  0.00           C  
HETATM   42  C26 UNL     1      -6.162  -1.812   4.422  1.00  0.00           C  
HETATM   43  C27 UNL     1      -6.114  -1.696   5.778  1.00  0.00           C  
HETATM   44  C28 UNL     1      -6.838  -0.710   6.448  1.00  0.00           C  
HETATM   45  O7  UNL     1      -6.768  -0.624   7.827  1.00  0.00           O  
HETATM   46  C29 UNL     1      -7.602   0.137   5.671  1.00  0.00           C  
HETATM   47  C30 UNL     1      -7.631  -0.008   4.287  1.00  0.00           C  
HETATM   48  C31 UNL     1      -6.064  -0.739  -0.024  1.00  0.00           C  
HETATM   49  O8  UNL     1      -6.392   0.256  -0.783  1.00  0.00           O  
HETATM   50  N9  UNL     1      -5.920  -1.991  -0.615  1.00  0.00           N  
HETATM   51  C32 UNL     1      -5.034  -3.078  -0.133  1.00  0.00           C  
HETATM   52  C33 UNL     1      -5.779  -4.392  -0.203  1.00  0.00           C  
HETATM   53  C34 UNL     1      -6.181  -4.824  -1.550  1.00  0.00           C  
HETATM   54  C35 UNL     1      -5.289  -5.668  -2.260  1.00  0.00           C  
HETATM   55  C36 UNL     1      -5.594  -6.115  -3.538  1.00  0.00           C  
HETATM   56  C37 UNL     1      -6.786  -5.747  -4.158  1.00  0.00           C  
HETATM   57  C38 UNL     1      -7.664  -4.928  -3.480  1.00  0.00           C  
HETATM   58  C39 UNL     1      -7.307  -4.514  -2.218  1.00  0.00           C  
HETATM   59  C40 UNL     1      -3.873  -3.097  -1.011  1.00  0.00           C  
HETATM   60  O9  UNL     1      -3.887  -2.065  -1.890  1.00  0.00           O  
HETATM   61  N10 UNL     1      -2.765  -3.917  -1.154  1.00  0.00           N  
HETATM   62  C41 UNL     1      -1.646  -4.276  -0.374  1.00  0.00           C  
HETATM   63  C42 UNL     1      -1.822  -5.181   0.752  1.00  0.00           C  
HETATM   64  C43 UNL     1      -2.365  -6.508   0.785  1.00  0.00           C  
HETATM   65  C44 UNL     1      -1.876  -7.683   0.102  1.00  0.00           C  
HETATM   66  N11 UNL     1      -2.274  -9.003   0.458  1.00  0.00           N  
HETATM   67  O10 UNL     1      -1.057  -7.648  -0.867  1.00  0.00           O  
HETATM   68  C45 UNL     1      -0.453  -4.603  -1.218  1.00  0.00           C  
HETATM   69  O11 UNL     1      -0.623  -5.309  -2.222  1.00  0.00           O  
HETATM   70  N12 UNL     1       0.861  -4.157  -0.954  1.00  0.00           N  
HETATM   71  C46 UNL     1       1.273  -2.754  -0.796  1.00  0.00           C  
HETATM   72  C47 UNL     1       0.590  -1.847  -1.791  1.00  0.00           C  
HETATM   73  C48 UNL     1       0.959  -2.288  -3.159  1.00  0.00           C  
HETATM   74  N13 UNL     1       2.229  -2.048  -3.670  1.00  0.00           N  
HETATM   75  O12 UNL     1       0.105  -2.882  -3.854  1.00  0.00           O  
HETATM   76  C49 UNL     1       1.221  -2.325   0.607  1.00  0.00           C  
HETATM   77  O13 UNL     1       1.092  -3.295   1.478  1.00  0.00           O  
HETATM   78  N14 UNL     1       1.284  -1.060   1.179  1.00  0.00           N  
HETATM   79  C50 UNL     1       9.462   0.615   1.462  1.00  0.00           C  
HETATM   80  O14 UNL     1       8.594   0.288   2.327  1.00  0.00           O  
HETATM   81  N15 UNL     1      10.439   1.546   1.869  1.00  0.00           N  
HETATM   82  C51 UNL     1      10.489   2.131   3.192  1.00  0.00           C  
HETATM   83  C52 UNL     1       9.246   2.941   3.425  1.00  0.00           C  
HETATM   84  N16 UNL     1       9.046   3.595   4.655  1.00  0.00           N  
HETATM   85  O15 UNL     1       8.411   3.028   2.523  1.00  0.00           O  
HETATM   86  H1  UNL     1      12.866   2.696  -0.616  1.00  0.00           H  
HETATM   87  H2  UNL     1      13.179   2.702  -2.299  1.00  0.00           H  
HETATM   88  H3  UNL     1      11.339   4.125  -0.716  1.00  0.00           H  
HETATM   89  H4  UNL     1      11.714   4.419  -2.425  1.00  0.00           H  
HETATM   90  H5  UNL     1      10.122   2.639  -3.127  1.00  0.00           H  
HETATM   91  H6  UNL     1       9.364   3.996  -2.271  1.00  0.00           H  
HETATM   92  H7  UNL     1       8.388   1.939  -1.496  1.00  0.00           H  
HETATM   93  H8  UNL     1       9.298   2.744  -0.147  1.00  0.00           H  
HETATM   94  H9  UNL     1      10.206   0.344  -1.863  1.00  0.00           H  
HETATM   95  H10 UNL     1      11.170   1.050  -0.538  1.00  0.00           H  
HETATM   96  H11 UNL     1       9.989  -0.958   0.154  1.00  0.00           H  
HETATM   97  H12 UNL     1       8.163  -1.025  -1.231  1.00  0.00           H  
HETATM   98  H13 UNL     1       5.688  -1.388  -0.622  1.00  0.00           H  
HETATM   99  H14 UNL     1       5.258  -0.522  -2.777  1.00  0.00           H  
HETATM  100  H15 UNL     1       6.860   0.338  -2.464  1.00  0.00           H  
HETATM  101  H16 UNL     1       5.794   2.349  -2.396  1.00  0.00           H  
HETATM  102  H17 UNL     1       4.264   1.529  -2.852  1.00  0.00           H  
HETATM  103  H18 UNL     1       3.544   2.180  -0.834  1.00  0.00           H  
HETATM  104  H19 UNL     1       5.144   2.351  -0.050  1.00  0.00           H  
HETATM  105  H20 UNL     1       1.626   0.627  -0.119  1.00  0.00           H  
HETATM  106  H21 UNL     1       2.501   2.106   1.372  1.00  0.00           H  
HETATM  107  H22 UNL     1       2.985   0.766   2.572  1.00  0.00           H  
HETATM  108  H23 UNL     1      -2.805   0.991   2.935  1.00  0.00           H  
HETATM  109  H24 UNL     1      -2.429   2.555   2.185  1.00  0.00           H  
HETATM  110  H25 UNL     1      -3.833   0.358   0.507  1.00  0.00           H  
HETATM  111  H26 UNL     1      -2.067   2.162  -0.392  1.00  0.00           H  
HETATM  112  H27 UNL     1      -2.694   2.789  -2.961  1.00  0.00           H  
HETATM  113  H28 UNL     1      -2.287   4.139  -1.831  1.00  0.00           H  
HETATM  114  H29 UNL     1      -4.262   4.190  -4.039  1.00  0.00           H  
HETATM  115  H30 UNL     1      -4.990   6.626  -4.232  1.00  0.00           H  
HETATM  116  H31 UNL     1      -6.377   5.915  -3.289  1.00  0.00           H  
HETATM  117  H32 UNL     1      -6.344   8.164  -3.424  1.00  0.00           H  
HETATM  118  H33 UNL     1      -4.112   8.585  -0.372  1.00  0.00           H  
HETATM  119  H34 UNL     1      -5.656   7.894   0.330  1.00  0.00           H  
HETATM  120  H35 UNL     1      -5.133  10.747  -0.253  1.00  0.00           H  
HETATM  121  H36 UNL     1      -5.000  10.043   1.314  1.00  0.00           H  
HETATM  122  H37 UNL     1      -6.889   1.428   1.977  1.00  0.00           H  
HETATM  123  H38 UNL     1      -4.915  -0.784   1.788  1.00  0.00           H  
HETATM  124  H39 UNL     1      -6.892  -2.249   1.884  1.00  0.00           H  
HETATM  125  H40 UNL     1      -7.951  -0.826   1.791  1.00  0.00           H  
HETATM  126  H41 UNL     1      -5.558  -2.621   3.962  1.00  0.00           H  
HETATM  127  H42 UNL     1      -5.514  -2.375   6.342  1.00  0.00           H  
HETATM  128  H43 UNL     1      -6.055  -0.050   8.245  1.00  0.00           H  
HETATM  129  H44 UNL     1      -8.161   0.913   6.185  1.00  0.00           H  
HETATM  130  H45 UNL     1      -8.262   0.695   3.767  1.00  0.00           H  
HETATM  131  H46 UNL     1      -6.486  -2.182  -1.491  1.00  0.00           H  
HETATM  132  H47 UNL     1      -4.715  -2.851   0.901  1.00  0.00           H  
HETATM  133  H48 UNL     1      -6.778  -4.156   0.313  1.00  0.00           H  
HETATM  134  H49 UNL     1      -5.308  -5.214   0.357  1.00  0.00           H  
HETATM  135  H50 UNL     1      -4.370  -6.013  -1.838  1.00  0.00           H  
HETATM  136  H51 UNL     1      -4.943  -6.760  -4.099  1.00  0.00           H  
HETATM  137  H52 UNL     1      -7.076  -6.068  -5.157  1.00  0.00           H  
HETATM  138  H53 UNL     1      -8.575  -4.641  -3.960  1.00  0.00           H  
HETATM  139  H54 UNL     1      -8.067  -3.875  -1.725  1.00  0.00           H  
HETATM  140  H55 UNL     1      -2.728  -4.400  -2.151  1.00  0.00           H  
HETATM  141  H56 UNL     1      -1.299  -3.238   0.156  1.00  0.00           H  
HETATM  142  H57 UNL     1      -2.375  -4.555   1.587  1.00  0.00           H  
HETATM  143  H58 UNL     1      -0.790  -5.257   1.332  1.00  0.00           H  
HETATM  144  H59 UNL     1      -3.511  -6.539   0.776  1.00  0.00           H  
HETATM  145  H60 UNL     1      -2.245  -6.836   1.932  1.00  0.00           H  
HETATM  146  H61 UNL     1      -1.577  -9.745   0.682  1.00  0.00           H  
HETATM  147  H62 UNL     1      -3.288  -9.288   0.521  1.00  0.00           H  
HETATM  148  H63 UNL     1       1.652  -4.861  -0.856  1.00  0.00           H  
HETATM  149  H64 UNL     1       2.376  -2.682  -1.100  1.00  0.00           H  
HETATM  150  H65 UNL     1       0.692  -0.788  -1.630  1.00  0.00           H  
HETATM  151  H66 UNL     1      -0.506  -2.078  -1.691  1.00  0.00           H  
HETATM  152  H67 UNL     1       2.922  -2.816  -3.926  1.00  0.00           H  
HETATM  153  H68 UNL     1       2.568  -1.080  -3.836  1.00  0.00           H  
HETATM  154  H69 UNL     1       0.697  -0.900   2.049  1.00  0.00           H  
HETATM  155  H70 UNL     1      11.169   1.850   1.204  1.00  0.00           H  
HETATM  156  H71 UNL     1      11.369   2.778   3.340  1.00  0.00           H  
HETATM  157  H72 UNL     1      10.549   1.291   3.897  1.00  0.00           H  
HETATM  158  H73 UNL     1       8.377   4.371   4.721  1.00  0.00           H  
HETATM  159  H74 UNL     1       9.579   3.293   5.477  1.00  0.00           H  
CONECT    1    2   86   87
CONECT    2    3   88   89
CONECT    3    4   90   91
CONECT    4    5   92   93
CONECT    5    6   94   95
CONECT    6    7   79   96
CONECT    7    8   97
CONECT    8    9    9   10
CONECT   10   11   14   98
CONECT   11   12   99  100
CONECT   12   13  101  102
CONECT   13   14  103  104
CONECT   14   15
CONECT   15   16   16   17
CONECT   17   18   78  105
CONECT   18   19  106  107
CONECT   19   20
CONECT   20   21
CONECT   21   22  108  109
CONECT   22   23   36  110
CONECT   23   24  111
CONECT   24   25   25   26
CONECT   26   27  112  113
CONECT   27   28  114
CONECT   28   29   29   30
CONECT   30   31  115  116
CONECT   31   32  117
CONECT   32   33   33   34
CONECT   34   35  118  119
CONECT   35  120  121
CONECT   36   37   37   38
CONECT   38   39  122
CONECT   39   40   48  123
CONECT   40   41  124  125
CONECT   41   42   42   47
CONECT   42   43  126
CONECT   43   44   44  127
CONECT   44   45   46
CONECT   45  128
CONECT   46   47   47  129
CONECT   47  130
CONECT   48   49   49   50
CONECT   50   51  131
CONECT   51   52   59  132
CONECT   52   53  133  134
CONECT   53   54   54   58
CONECT   54   55  135
CONECT   55   56   56  136
CONECT   56   57  137
CONECT   57   58   58  138
CONECT   58  139
CONECT   59   60   60   61
CONECT   61   62  140
CONECT   62   63   68  141
CONECT   63   64  142  143
CONECT   64   65  144  145
CONECT   65   66   67   67
CONECT   66  146  147
CONECT   68   69   69   70
CONECT   70   71  148
CONECT   71   72   76  149
CONECT   72   73  150  151
CONECT   73   74   75   75
CONECT   74  152  153
CONECT   76   77   77   78
CONECT   78  154
CONECT   79   80   80   81
CONECT   81   82  155
CONECT   82   83  156  157
CONECT   83   84   85   85
CONECT   84  158  159
END
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SMILES for HMDB0015569 (Terlipressin)

NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
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INCHI for HMDB0015569 (Terlipressin)

InChI=1S/C52H74N16O15S2/c53-17-5-4-9-31(45(76)60-23-41(57)72)63-51(82)38-10-6-18-68(38)52(83)37-27-85-84-26-36(61-44(75)25-59-43(74)24-58-42(73)22-54)50(81)65-34(20-29-11-13-30(69)14-12-29)48(79)64-33(19-28-7-2-1-3-8-28)47(78)62-32(15-16-39(55)70)46(77)66-35(21-40(56)71)49(80)67-37/h1-3,7-8,11-14,31-38,69H,4-6,9-10,15-27,53-54H2,(H2,55,70)(H2,56,71)(H2,57,72)(H,58,73)(H,59,74)(H,60,76)(H,61,75)(H,62,78)(H,63,82)(H,64,79)(H,65,81)(H,66,77)(H,67,80)/t31-,32-,33-,34-,35-,36-,37-,38-/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
N-(N-(N-Glycylglycyl)glycyl)-8-L-lysinevasopressinHMDB
GlycylpressinHMDB
Gly-gly-gly-8-lys-vasopressinHMDB
TriglycylvasopressinHMDB
N-(alpha)-Glycyl-glycyl-glycyl-8-lysine vasopressinHMDB
RemestypHMDB
TGLVPHMDB
GlypressinHMDB
Triglycyl lysine vasopressinHMDB
GlipressinHMDB
TerlypressinHMDB
Triglycyl-(8-lysine)vasopressinHMDB
(2S)-6-Amino-2-({[(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-{[2-({2-[(2-amino-1-hydroxyethylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxyethylidene]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)-N-[(C-hydroxycarbonimidoyl)methyl]hexanimidateHMDB
Gly gly gly 8 lys vasopressinHMDB
Tri-gly-8-lys- vasopressinHMDB
TerlipressinMeSH
Chemical FormulaC52H74N16O15S2
Average Molecular Weight1227.372
Monoisotopic Molecular Weight1226.496097158
IUPAC Name(2S)-6-amino-2-{[(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-{2-[2-(2-aminoacetamido)acetamido]acetamido}-13-benzyl-10-(2-carbamoylethyl)-7-(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl]pyrrolidin-2-yl]formamido}-N-(carbamoylmethyl)hexanamide
Traditional Nameterlipressin
CAS Registry Number14636-12-5
SMILES
NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChI Identifier
InChI=1S/C52H74N16O15S2/c53-17-5-4-9-31(45(76)60-23-41(57)72)63-51(82)38-10-6-18-68(38)52(83)37-27-85-84-26-36(61-44(75)25-59-43(74)24-58-42(73)22-54)50(81)65-34(20-29-11-13-30(69)14-12-29)48(79)64-33(19-28-7-2-1-3-8-28)47(78)62-32(15-16-39(55)70)46(77)66-35(21-40(56)71)49(80)67-37/h1-3,7-8,11-14,31-38,69H,4-6,9-10,15-27,53-54H2,(H2,55,70)(H2,56,71)(H2,57,72)(H,58,73)(H,59,74)(H,60,76)(H,61,75)(H,62,78)(H,63,82)(H,64,79)(H,65,81)(H,66,77)(H,67,80)/t31-,32-,33-,34-,35-,36-,37-,38-/m0/s1
InChI KeyBENFXAYNYRLAIU-QSVFAHTRSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.
KingdomOrganic compounds
Super ClassOrganic Polymers
ClassPolypeptides
Sub ClassNot Available
Direct ParentPolypeptides
Alternative Parents
Substituents
  • Polypeptide
  • Cyclic alpha peptide
  • Proline or derivatives
  • Macrolactam
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • N-acylpyrrolidine
  • Pyrrolidine carboxylic acid or derivatives
  • Pyrrolidine-2-carboxamide
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Fatty amide
  • N-acyl-amine
  • Fatty acyl
  • Benzenoid
  • Pyrrolidine
  • Tertiary carboxylic acid amide
  • Secondary carboxylic acid amide
  • Organic disulfide
  • Amino acid or derivatives
  • Primary carboxylic acid amide
  • Carboxamide group
  • Lactam
  • Organoheterocyclic compound
  • Azacycle
  • Carboxylic acid derivative
  • Primary amine
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary aliphatic amine
  • Carbonyl group
  • Organic nitrogen compound
  • Organopnictogen compound
  • Amine
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.17 g/LNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.17 g/LALOGPS
logP-1.6ALOGPS
logP-10ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)9.43ChemAxon
pKa (Strongest Basic)10.26ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count16ChemAxon
Polar Surface Area512.85 ŲChemAxon
Rotatable Bond Count25ChemAxon
Refractivity305.18 m³·mol⁻¹ChemAxon
Polarizability123.88 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]+324.55230932474
DeepCCS[M-H]-322.89930932474
DeepCCS[M-2H]-356.93230932474
DeepCCS[M+Na]+330.70930932474

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
MSMass Spectrum (Electron Ionization)Not Available2022-08-06Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Terlipressin 10V, Positive-QTOFsplash10-000l-9730000000-a8d68dda1eff985cd9142017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Terlipressin 20V, Positive-QTOFsplash10-052r-9510000000-891a33e18235006eee812017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Terlipressin 40V, Positive-QTOFsplash10-000i-9100000000-e04b89517b6a7732b0952017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Terlipressin 10V, Negative-QTOFsplash10-056r-3890000000-9b92091320e40161e6da2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Terlipressin 20V, Negative-QTOFsplash10-0zml-6970000001-861b801a7476e9e5937d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Terlipressin 40V, Negative-QTOFsplash10-0fdo-9630000010-73ee99640a78fc6019c32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Terlipressin 10V, Positive-QTOFsplash10-004i-6590000000-47d9bd21e8229f3574392021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Terlipressin 20V, Positive-QTOFsplash10-0bvi-9510000000-17fabccd2717c964fced2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Terlipressin 40V, Positive-QTOFsplash10-0600-9400000000-66b70375d23a49bfc5432021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Terlipressin 10V, Negative-QTOFsplash10-00b9-5970000000-829ad70af249c53ff63b2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Terlipressin 20V, Negative-QTOFsplash10-074l-9110000000-b9faa13362605fe7add72021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Terlipressin 40V, Negative-QTOFsplash10-0006-9100000000-e33d93f0810127e180022021-10-11Wishart 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 Locations
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB02638 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB02638 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB02638
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID65067
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTerlipressin
METLIN IDNot Available
PubChem Compound72081
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Kam PC, Williams S, Yoong FF: Vasopressin and terlipressin: pharmacology and its clinical relevance. Anaesthesia. 2004 Oct;59(10):993-1001. [PubMed:15488059 ]
  2. Matok I, Vard A, Efrati O, Rubinshtein M, Vishne T, Leibovitch L, Adam M, Barzilay Z, Paret G: Terlipressin as rescue therapy for intractable hypotension due to septic shock in children. Shock. 2005 Apr;23(4):305-10. [PubMed:15803052 ]
  3. Leone M, Charvet A, Delmas A, Albanese J, Martin C, Boyle WA: Terlipressin: a new therapeutic for calcium-channel blockers overdose. J Crit Care. 2005 Mar;20(1):114-5. [PubMed:16015526 ]
  4. Klein M, Weksler N, Borer A, Koyfman L, Kesslin J, Gurman GM: Terlipressin facilitates transport of septic patients treated with norepinephrine. Isr Med Assoc J. 2006 Oct;8(10):691-3. [PubMed:17125115 ]
  5. Pesaturo AB, Jennings HR, Voils SA: Terlipressin: vasopressin analog and novel drug for septic shock. Ann Pharmacother. 2006 Dec;40(12):2170-7. Epub 2006 Dec 5. [PubMed:17148649 ]

Enzymes

Enzyme Details
1. Vasopressin V1a receptor
General function:
Involved in G-protein coupled receptor protein signaling pathway
Specific function:
Receptor for arginine vasopressin. The activity of this receptor is mediated by G proteins which activate a phosphatidyl- inositol-calcium second messenger system. Has been involved in social behaviors, including affiliation and attachment
Gene Name:
AVPR1A
Uniprot ID:
P37288
Molecular weight:
46799.1
References
  1. Hiroyama M, Wang S, Aoyagi T, Oikawa R, Sanbe A, Takeo S, Tanoue A: Vasopressin promotes cardiomyocyte hypertrophy via the vasopressin V1A receptor in neonatal mice. Eur J Pharmacol. 2007 Mar 22;559(2-3):89-97. Epub 2006 Dec 29. [PubMed:17275806 ]
  2. Liedman R, Grant L, Igidbashian S, James I, McLeod A, Skillern L, Akerlund M: Intrauterine pressure, ischemia markers, and experienced pain during administration of a vasopressin V1a receptor antagonist in spontaneous and vasopressin-induced dysmenorrhea. Acta Obstet Gynecol Scand. 2006;85(2):207-11. [PubMed:16532916 ]
  3. Adikesavan NV, Mahmood SS, Stanley N, Xu Z, Wu N, Thibonnier M, Shoham M: A C-terminal segment of the V1R vasopressin receptor is unstructured in the crystal structure of its chimera with the maltose-binding protein. Acta Crystallogr Sect F Struct Biol Cryst Commun. 2005 Apr 1;61(Pt 4):341-5. Epub 2005 Mar 24. [PubMed:16511036 ]
  4. Hammock EA, Lim MM, Nair HP, Young LJ: Association of vasopressin 1a receptor levels with a regulatory microsatellite and behavior. Genes Brain Behav. 2005 Jul;4(5):289-301. [PubMed:16011575 ]
  5. Aoyagi T, Birumachi J, Hiroyama M, Fujiwara Y, Sanbe A, Yamauchi J, Tanoue A: Alteration of glucose homeostasis in V1a vasopressin receptor-deficient mice. Endocrinology. 2007 May;148(5):2075-84. Epub 2007 Feb 15. [PubMed:17303660 ]
  6. Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]
Enzyme Details
2. Vasopressin V2 receptor
General function:
Involved in G-protein coupled receptor protein signaling pathway
Specific function:
Receptor for arginine vasopressin. The activity of this receptor is mediated by G proteins which activate adenylate cyclase
Gene Name:
AVPR2
Uniprot ID:
P30518
Molecular weight:
40278.6
References
  1. Boson WL, Della Manna T, Damiani D, Miranda DM, Gadelha MR, Liberman B, Correa H, Romano-Silva MA, Friedman E, Silva FF, Ribeiro PA, De Marco L: Novel vasopressin type 2 (AVPR2) gene mutations in Brazilian nephrogenic diabetes insipidus patients. Genet Test. 2006 Fall;10(3):157-62. [PubMed:17020465 ]
  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. Bouley R, Hawthorn G, Russo LM, Lin HY, Ausiello DA, Brown D: Aquaporin 2 (AQP2) and vasopressin type 2 receptor (V2R) endocytosis in kidney epithelial cells: AQP2 is located in 'endocytosis-resistant' membrane domains after vasopressin treatment. Biol Cell. 2006 Apr;98(4):215-32. [PubMed:16563128 ]
  4. Yi X, Bouley R, Lin HY, Bechoua S, Sun TX, Del Re E, Shioda T, Raychowdhury MK, Lu HA, Abou-Samra AB, Brown D, Ausiello DA: Alix (AIP1) is a vasopressin receptor (V2R)-interacting protein that increases lysosomal degradation of the V2R. Am J Physiol Renal Physiol. 2007 May;292(5):F1303-13. Epub 2007 Feb 6. [PubMed:17287200 ]
Enzyme Details
3. Vasopressin V1b receptor
General function:
Involved in G-protein coupled receptor protein signaling pathway
Specific function:
Receptor for arginine vasopressin. The activity of this receptor is mediated by G proteins which activate a phosphatidyl- inositol-calcium second messenger system
Gene Name:
AVPR1B
Uniprot ID:
P47901
Molecular weight:
46970.3
References
  1. Young WS, Li J, Wersinger SR, Palkovits M: The vasopressin 1b receptor is prominent in the hippocampal area CA2 where it is unaffected by restraint stress or adrenalectomy. Neuroscience. 2006 Dec 28;143(4):1031-9. Epub 2006 Oct 4. [PubMed:17027167 ]
  2. Volpi S, Liu Y, Aguilera G: Vasopressin increases GAGA binding activity to the V1b receptor promoter through transactivation of the MAP kinase pathway. J Mol Endocrinol. 2006 Jun;36(3):581-90. [PubMed:16720725 ]
  3. Wersinger SR, Caldwell HK, Christiansen M, Young WS 3rd: Disruption of the vasopressin 1b receptor gene impairs the attack component of aggressive behavior in mice. Genes Brain Behav. 2007 Oct;6(7):653-60. Epub 2006 Dec 20. [PubMed:17284170 ]
  4. Slusarz MJ, Gieldon A, Slusarz R, Ciarkowski J: Analysis of interactions responsible for vasopressin binding to human neurohypophyseal hormone receptors-molecular dynamics study of the activated receptor-vasopressin-G(alpha) systems. J Pept Sci. 2006 Mar;12(3):180-9. [PubMed:16114100 ]
  5. Jurkevich A, Berghman LR, Cornett LE, Kuenzel WJ: Characterization and immunohistochemical visualization of the vasotocin VT2 receptor in the pituitary gland of the chicken, Gallus gallus. Gen Comp Endocrinol. 2005 Aug;143(1):82-91. Epub 2005 Mar 23. [PubMed:15993108 ]