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Showing metabocard for Goserelin (HMDB0014259)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (2) Show 2 proteinsXML
enzymes (2) Show 2 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 IDHMDB0014259
Secondary Accession Numbers
  • HMDB14259
Metabolite Identification
Common NameGoserelin
DescriptionGoserelin, also known as zoladex or goserelin acetate, 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. Goserelin is a very strong basic compound (based on its pKa). Goserelin is a synthetic hormone. The pharmacokinetics of goserelin have been determined in both male and female healthy volunteers and patients. In women, goserelin decreases the production of the hormone estradiol (which may stimulate the growth of cancer cells) to levels similar to a postmenopausal state. In men, it stops the production of the hormone testosterone, which may stimulate the growth of cancer cells. In these studies, goserelin was administered as a single 250µg (aqueous solution) dose and as a single or multiple 3.6 mg depot dose by subcutaneous route. The result is sustained suppression of LH and serum testosterone levels. When the medication is stopped, hormone levels return to normal.
Structure
Data?1582753164
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0014259 (Goserelin)

[NO NAME]
  Mrv0541 04221219462D          
Created with ChemWriter - http://chemwriter.com
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M  END
Download

3D MOL for HMDB0014259 (Goserelin)

HMDB0014259
     RDKit          3D
Goserelin
175180  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for HMDB0014259 (Goserelin)

[NO NAME]
  Mrv0541 04221219462D          
Created with ChemWriter - http://chemwriter.com
 91 96  0  0  1  0            999 V2000
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   10.6509   -0.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9756    6.2324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0091   -0.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5489    1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7349    7.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0014259

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C59H84N18O14/c1-31(2)22-40(49(82)68-39(12-8-20-64-57(60)61)56(89)77-21-9-13-46(77)55(88)75-76-58(62)90)69-54(87)45(29-91-59(3,4)5)74-50(83)41(23-32-14-16-35(79)17-15-32)70-53(86)44(28-78)73-51(84)42(24-33-26-65-37-11-7-6-10-36(33)37)71-52(85)43(25-34-27-63-30-66-34)72-48(81)38-18-19-47(80)67-38/h6-7,10-11,14-17,26-27,30-31,38-46,65,78-79H,8-9,12-13,18-25,28-29H2,1-5H3,(H,63,66)(H,67,80)(H,68,82)(H,69,87)(H,70,86)(H,71,85)(H,72,81)(H,73,84)(H,74,83)(H,75,88)(H4,60,61,64)(H3,62,76,90)/t38-,39-,40-,41-,42-,43-,44-,45+,46-/m0/s1

> <INCHI_KEY>
BLCLNMBMMGCOAS-URPVMXJPSA-N

> <FORMULA>
C59H84N18O14

> <MOLECULAR_WEIGHT>
1269.4105

> <EXACT_MASS>
1268.641439486

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
131.22118283534343

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[(2S)-2-[(2S)-2-[(2R)-3-(tert-butoxy)-2-[(2S)-2-[(2S)-3-hydroxy-2-[(2S)-2-[(2S)-3-(1H-imidazol-5-yl)-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}propanamido]-3-(1H-indol-3-yl)propanamido]propanamido]-3-(4-hydroxyphenyl)propanamido]propanamido]-4-methylpentanamido]-5-[(diaminomethylidene)amino]pentanoyl]-N-(carbamoylamino)pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
0.30

> <JCHEM_LOGP>
-5.17557331843203

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
9.818594492171766

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.267832115311407

> <JCHEM_PKA_STRONGEST_BASIC>
10.816089522841512

> <JCHEM_POLAR_SURFACE_AREA>
495.8899999999997

> <JCHEM_REFRACTIVITY>
325.83880000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(2S)-2-[(2S)-2-[(2R)-3-(tert-butoxy)-2-[(2S)-2-[(2S)-3-hydroxy-2-[(2S)-2-[(2S)-3-(3H-imidazol-4-yl)-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}propanamido]-3-(1H-indol-3-yl)propanamido]propanamido]-3-(4-hydroxyphenyl)propanamido]propanamido]-4-methylpentanamido]-5-[(diaminomethylidene)amino]pentanoyl]-N-(carbamoylamino)pyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0014259 (Goserelin)

HMDB0014259
     RDKit          3D
Goserelin
175180  0  0  0  0  0  0  0  0999 V2000
    5.7905    3.0230   -0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3520    1.9732    0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6877    2.5241    0.9881 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5478    0.6989   -0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3080    0.1468   -0.8678 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2771   -0.1480    0.1205 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440   -0.0422   -0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7699    0.2679   -1.5484 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6901   -0.2086    0.4294 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0847    1.2528    0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9443    1.7675   -0.7072 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4158    3.0199   -0.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9998    3.1568   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3003    3.9685    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4182    3.5356   -2.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7438   -0.9903   -0.3382 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5756   -1.2013    0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9214   -0.6638    1.1788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6032   -2.0324   -0.6189 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9891   -1.5933   -1.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0005   -1.4681   -3.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3549   -0.2498   -3.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5552   -0.1078   -4.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8640   -1.1656   -5.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7956   -1.0343   -6.1891 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2477   -2.3768   -4.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6734   -2.5132   -3.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8100   -1.8387    0.2451 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9056   -2.2376    1.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9439   -2.8018    2.1444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1367   -1.9666    2.3253 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1680   -1.2914    1.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4514   -2.0962    0.3478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8476   -1.2073    3.5382 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7780   -0.9304    4.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9612   -1.3114    4.5869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3439   -0.0714    5.7396 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5605   -0.9182    6.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7676   -2.1540    6.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2008   -3.4373    6.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1986   -4.2926    6.6808 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1010   -3.5965    7.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7901   -3.9754    7.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1590   -3.0374    7.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1735   -1.7044    7.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4747   -1.3416    7.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4237   -2.2552    7.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3640    1.0123    5.7867 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9236    2.3486    5.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6597    2.4677    5.2655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7040    3.5676    5.4455 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5308    3.6125    4.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4881    2.5291    4.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2848    1.2958    3.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4438    0.6365    3.5514 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3590    1.3969    4.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7599    2.5510    4.4464 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7862    4.7147    5.2889 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0440    5.9749    5.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0909    6.1824    6.5187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0768    7.0800    5.6228 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7920    6.8063    6.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2149    8.1838    6.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0014259 (Goserelin)

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  O   UNK     0      23.996  -4.925   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      26.082  -4.709   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      18.996  -7.341   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      20.910  -1.486   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      16.389  -2.439   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      31.470  -6.052   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      19.331   2.270   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       6.104   9.024   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       4.387  15.444   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       7.133   7.877   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       9.740   2.975   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      14.739   5.391   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      13.304   1.000   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      23.302   5.833   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      24.546  -7.535   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0      20.982  -5.560   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0      28.390  -6.047   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0      18.925  -3.267   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0      29.162  -4.714   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0      23.110 -11.926   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0      17.346   0.489   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0       5.877  13.140   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0       8.090  10.805   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      31.475  -3.385   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      15.289   2.781   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0       9.668   7.049   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      11.725   4.756   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      21.125 -13.708   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      23.660 -14.536   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0       7.205   1.325   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0      12.569  11.914   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0      11.108  13.932   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      26.078  -7.376   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      26.701  -8.784   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      25.555  -9.813   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      24.223  -9.041   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      23.517  -6.388   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      22.010  -6.706   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      26.850  -6.044   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      21.532  -8.170   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      22.560  -9.316   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      18.446  -4.731   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      19.475  -5.877   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      16.939  -5.049   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      16.461  -6.513   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      22.082 -10.780   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      14.954  -6.830   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      17.489  -7.659   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      17.896  -2.121   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      18.375  -0.657   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      19.882  -0.340   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      30.702  -4.717   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.554  11.634   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      22.417  -1.168   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      16.796   3.099   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      17.825   1.953   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      22.632 -13.390   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       4.023  11.475   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       9.118   9.659   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       9.190   5.585   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       3.399  12.883   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      17.275   4.563   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       7.683   5.267   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       6.583  10.488   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       4.545  13.912   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      10.625   9.976   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      12.754   3.610   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       8.640   8.195   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      22.735  -2.675   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      23.924  -0.851   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      22.099   0.339   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       7.205   3.804   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      10.218   4.439   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      14.261   3.928   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      18.782   4.880   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       5.747   3.334   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      11.104  11.440   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       8.103   2.564   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       5.747   1.794   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      12.275   2.146   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0       4.414   4.104   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      19.260   6.344   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      19.810   3.734   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0       4.414   1.024   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      10.201  12.688   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0       3.080   3.334   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0       3.080   1.794   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      20.767   6.662   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      21.317   4.052   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      12.572  13.454   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      21.795   5.516   0.000  0.00  0.00           C+0
CONECT    1   37                                                            
CONECT    2   39                                                            
CONECT    3   43                                                            
CONECT    4   51   54                                                       
CONECT    5   49                                                            
CONECT    6   52                                                            
CONECT    7   56                                                            
CONECT    8   64                                                            
CONECT    9   65                                                            
CONECT   10   68                                                            
CONECT   11   73                                                            
CONECT   12   74                                                            
CONECT   13   80                                                            
CONECT   14   91                                                            
CONECT   15   33   36   37                                                  
CONECT   16   38   43                                                       
CONECT   17   19   39                                                       
CONECT   18   42   49                                                       
CONECT   19   17   52                                                       
CONECT   20   46   57                                                       
CONECT   21   50   56                                                       
CONECT   22   53   65                                                       
CONECT   23   59   64                                                       
CONECT   24   52                                                            
CONECT   25   55   74                                                       
CONECT   26   60   68                                                       
CONECT   27   67   73                                                       
CONECT   28   57                                                            
CONECT   29   57                                                            
CONECT   30   78   79                                                       
CONECT   31   77   90                                                       
CONECT   32   85   90                                                       
CONECT   33   15   34   39                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   15   35                                                       
CONECT   37    1   15   38                                                  
CONECT   38   16   37   40                                                  
CONECT   39    2   17   33                                                  
CONECT   40   38   41                                                       
CONECT   41   40   46                                                       
CONECT   42   18   43   44                                                  
CONECT   43    3   16   42                                                  
CONECT   44   42   45                                                       
CONECT   45   44   47   48                                                  
CONECT   46   20   41                                                       
CONECT   47   45                                                            
CONECT   48   45                                                            
CONECT   49    5   18   50                                                  
CONECT   50   21   49   51                                                  
CONECT   51    4   50                                                       
CONECT   52    6   19   24                                                  
CONECT   53   22   58   64                                                  
CONECT   54    4   69   70   71                                             
CONECT   55   25   56   62                                                  
CONECT   56    7   21   55                                                  
CONECT   57   20   28   29                                                  
CONECT   58   53   61                                                       
CONECT   59   23   66   68                                                  
CONECT   60   26   63   73                                                  
CONECT   61   58   65                                                       
CONECT   62   55   75                                                       
CONECT   63   60   72                                                       
CONECT   64    8   23   53                                                  
CONECT   65    9   22   61                                                  
CONECT   66   59   77                                                       
CONECT   67   27   74   80                                                  
CONECT   68   10   26   59                                                  
CONECT   69   54                                                            
CONECT   70   54                                                            
CONECT   71   54                                                            
CONECT   72   63   76   78                                                  
CONECT   73   11   27   60                                                  
CONECT   74   12   25   67                                                  
CONECT   75   62   82   83                                                  
CONECT   76   72   79   81                                                  
CONECT   77   31   66   85                                                  
CONECT   78   30   72                                                       
CONECT   79   30   76   84                                                  
CONECT   80   13   67                                                       
CONECT   81   76   86                                                       
CONECT   82   75   88                                                       
CONECT   83   75   89                                                       
CONECT   84   79   87                                                       
CONECT   85   32   77                                                       
CONECT   86   81   87                                                       
CONECT   87   84   86                                                       
CONECT   88   82   91                                                       
CONECT   89   83   91                                                       
CONECT   90   31   32                                                       
CONECT   91   14   88   89                                                  
MASTER        0    0    0    0    0    0    0    0   91    0  192    0
END
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3D PDB for HMDB0014259 (Goserelin)

COMPND    HMDB0014259
HETATM    1  C1  UNL     1       5.791   3.023  -0.450  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.352   1.973   0.489  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.688   2.524   0.988  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.548   0.699  -0.276  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.308   0.147  -0.868  1.00  0.00           C  
HETATM    6  N1  UNL     1       4.277  -0.148   0.120  1.00  0.00           N  
HETATM    7  C6  UNL     1       2.944  -0.042  -0.293  1.00  0.00           C  
HETATM    8  O1  UNL     1       2.770   0.268  -1.548  1.00  0.00           O  
HETATM    9  C7  UNL     1       1.690  -0.209   0.429  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.085   1.253   0.543  1.00  0.00           C  
HETATM   11  O2  UNL     1       0.944   1.768  -0.707  1.00  0.00           O  
HETATM   12  C9  UNL     1       0.416   3.020  -0.790  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.000   3.157  -0.270  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.300   3.968   0.019  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.418   3.536  -2.211  1.00  0.00           C  
HETATM   16  N2  UNL     1       0.744  -0.990  -0.338  1.00  0.00           N  
HETATM   17  C13 UNL     1      -0.576  -1.201   0.102  1.00  0.00           C  
HETATM   18  O3  UNL     1      -0.921  -0.664   1.179  1.00  0.00           O  
HETATM   19  C14 UNL     1      -1.603  -2.032  -0.619  1.00  0.00           C  
HETATM   20  C15 UNL     1      -1.989  -1.593  -1.953  1.00  0.00           C  
HETATM   21  C16 UNL     1      -1.001  -1.468  -3.029  1.00  0.00           C  
HETATM   22  C17 UNL     1      -0.355  -0.250  -3.287  1.00  0.00           C  
HETATM   23  C18 UNL     1       0.555  -0.108  -4.316  1.00  0.00           C  
HETATM   24  C19 UNL     1       0.864  -1.166  -5.134  1.00  0.00           C  
HETATM   25  O4  UNL     1       1.796  -1.034  -6.189  1.00  0.00           O  
HETATM   26  C20 UNL     1       0.248  -2.377  -4.909  1.00  0.00           C  
HETATM   27  C21 UNL     1      -0.673  -2.513  -3.865  1.00  0.00           C  
HETATM   28  N3  UNL     1      -2.810  -1.839   0.245  1.00  0.00           N  
HETATM   29  C22 UNL     1      -2.906  -2.238   1.577  1.00  0.00           C  
HETATM   30  O5  UNL     1      -1.944  -2.802   2.144  1.00  0.00           O  
HETATM   31  C23 UNL     1      -4.137  -1.967   2.325  1.00  0.00           C  
HETATM   32  C24 UNL     1      -5.168  -1.291   1.449  1.00  0.00           C  
HETATM   33  O6  UNL     1      -5.451  -2.096   0.348  1.00  0.00           O  
HETATM   34  N4  UNL     1      -3.848  -1.207   3.538  1.00  0.00           N  
HETATM   35  C25 UNL     1      -4.778  -0.930   4.561  1.00  0.00           C  
HETATM   36  O7  UNL     1      -5.961  -1.311   4.587  1.00  0.00           O  
HETATM   37  C26 UNL     1      -4.344  -0.071   5.740  1.00  0.00           C  
HETATM   38  C27 UNL     1      -4.561  -0.918   6.960  1.00  0.00           C  
HETATM   39  C28 UNL     1      -3.768  -2.154   6.915  1.00  0.00           C  
HETATM   40  C29 UNL     1      -4.201  -3.437   6.603  1.00  0.00           C  
HETATM   41  N5  UNL     1      -3.199  -4.293   6.681  1.00  0.00           N  
HETATM   42  C30 UNL     1      -2.101  -3.597   7.041  1.00  0.00           C  
HETATM   43  C31 UNL     1      -0.790  -3.975   7.273  1.00  0.00           C  
HETATM   44  C32 UNL     1       0.159  -3.037   7.645  1.00  0.00           C  
HETATM   45  C33 UNL     1      -0.173  -1.704   7.795  1.00  0.00           C  
HETATM   46  C34 UNL     1      -1.475  -1.342   7.562  1.00  0.00           C  
HETATM   47  C35 UNL     1      -2.424  -2.255   7.194  1.00  0.00           C  
HETATM   48  N6  UNL     1      -5.364   1.012   5.787  1.00  0.00           N  
HETATM   49  C36 UNL     1      -4.924   2.349   5.503  1.00  0.00           C  
HETATM   50  O8  UNL     1      -3.660   2.468   5.265  1.00  0.00           O  
HETATM   51  C37 UNL     1      -5.704   3.568   5.446  1.00  0.00           C  
HETATM   52  C38 UNL     1      -6.531   3.613   4.124  1.00  0.00           C  
HETATM   53  C39 UNL     1      -7.488   2.529   4.007  1.00  0.00           C  
HETATM   54  C40 UNL     1      -7.285   1.296   3.432  1.00  0.00           C  
HETATM   55  N7  UNL     1      -8.444   0.636   3.551  1.00  0.00           N  
HETATM   56  C41 UNL     1      -9.359   1.397   4.172  1.00  0.00           C  
HETATM   57  N8  UNL     1      -8.760   2.551   4.446  1.00  0.00           N  
HETATM   58  N9  UNL     1      -4.786   4.715   5.289  1.00  0.00           N  
HETATM   59  C42 UNL     1      -5.044   5.975   5.841  1.00  0.00           C  
HETATM   60  O9  UNL     1      -6.091   6.182   6.519  1.00  0.00           O  
HETATM   61  C43 UNL     1      -4.077   7.080   5.623  1.00  0.00           C  
HETATM   62  C44 UNL     1      -2.792   6.806   6.354  1.00  0.00           C  
HETATM   63  C45 UNL     1      -2.215   8.184   6.578  1.00  0.00           C  
HETATM   64  C46 UNL     1      -3.452   8.971   6.917  1.00  0.00           C  
HETATM   65  O10 UNL     1      -3.552   9.948   7.674  1.00  0.00           O  
HETATM   66  N10 UNL     1      -4.502   8.346   6.170  1.00  0.00           N  
HETATM   67  C47 UNL     1       5.629  -1.089  -1.716  1.00  0.00           C  
HETATM   68  O11 UNL     1       5.853  -2.110  -1.059  1.00  0.00           O  
HETATM   69  N11 UNL     1       5.618  -0.896  -3.087  1.00  0.00           N  
HETATM   70  C48 UNL     1       5.923  -1.945  -4.122  1.00  0.00           C  
HETATM   71  C49 UNL     1       5.072  -3.095  -3.824  1.00  0.00           C  
HETATM   72  C50 UNL     1       5.228  -4.313  -4.650  1.00  0.00           C  
HETATM   73  C51 UNL     1       4.343  -5.440  -4.106  1.00  0.00           C  
HETATM   74  N12 UNL     1       2.957  -5.106  -4.055  1.00  0.00           N  
HETATM   75  C52 UNL     1       2.094  -6.043  -4.257  1.00  0.00           C  
HETATM   76  N13 UNL     1       2.518  -7.364  -4.524  1.00  0.00           N  
HETATM   77  N14 UNL     1       0.697  -5.812  -4.192  1.00  0.00           N  
HETATM   78  C53 UNL     1       6.035  -1.259  -5.368  1.00  0.00           C  
HETATM   79  O12 UNL     1       6.758  -0.106  -5.161  1.00  0.00           O  
HETATM   80  N15 UNL     1       5.665  -1.349  -6.695  1.00  0.00           N  
HETATM   81  C54 UNL     1       4.967  -2.318  -7.457  1.00  0.00           C  
HETATM   82  C55 UNL     1       4.575  -1.675  -8.782  1.00  0.00           C  
HETATM   83  C56 UNL     1       5.622  -0.600  -8.982  1.00  0.00           C  
HETATM   84  C57 UNL     1       5.965  -0.194  -7.605  1.00  0.00           C  
HETATM   85  C58 UNL     1       5.216   0.979  -7.134  1.00  0.00           C  
HETATM   86  O13 UNL     1       4.489   0.893  -6.124  1.00  0.00           O  
HETATM   87  N16 UNL     1       5.304   2.216  -7.809  1.00  0.00           N  
HETATM   88  N17 UNL     1       4.585   3.348  -7.370  1.00  0.00           N  
HETATM   89  C59 UNL     1       3.224   3.511  -7.703  1.00  0.00           C  
HETATM   90  N18 UNL     1       2.525   4.661  -7.250  1.00  0.00           N  
HETATM   91  O14 UNL     1       2.630   2.661  -8.390  1.00  0.00           O  
HETATM   92  H1  UNL     1       4.697   2.940  -0.556  1.00  0.00           H  
HETATM   93  H2  UNL     1       6.077   4.042  -0.044  1.00  0.00           H  
HETATM   94  H3  UNL     1       6.265   2.962  -1.448  1.00  0.00           H  
HETATM   95  H4  UNL     1       5.718   1.845   1.383  1.00  0.00           H  
HETATM   96  H5  UNL     1       8.530   2.063   0.418  1.00  0.00           H  
HETATM   97  H6  UNL     1       7.850   2.306   2.056  1.00  0.00           H  
HETATM   98  H7  UNL     1       7.770   3.613   0.862  1.00  0.00           H  
HETATM   99  H8  UNL     1       6.934  -0.070   0.452  1.00  0.00           H  
HETATM  100  H9  UNL     1       7.367   0.786  -1.037  1.00  0.00           H  
HETATM  101  H10 UNL     1       4.852   0.862  -1.582  1.00  0.00           H  
HETATM  102  H11 UNL     1       4.541  -0.419   1.060  1.00  0.00           H  
HETATM  103  H12 UNL     1       1.753  -0.478   1.478  1.00  0.00           H  
HETATM  104  H13 UNL     1       0.218   1.266   1.188  1.00  0.00           H  
HETATM  105  H14 UNL     1       1.881   1.821   1.074  1.00  0.00           H  
HETATM  106  H15 UNL     1      -1.357   4.202  -0.470  1.00  0.00           H  
HETATM  107  H16 UNL     1      -1.006   3.033   0.829  1.00  0.00           H  
HETATM  108  H17 UNL     1      -1.709   2.512  -0.814  1.00  0.00           H  
HETATM  109  H18 UNL     1       2.338   3.561   0.104  1.00  0.00           H  
HETATM  110  H19 UNL     1       1.337   4.947  -0.512  1.00  0.00           H  
HETATM  111  H20 UNL     1       0.816   4.141   0.990  1.00  0.00           H  
HETATM  112  H21 UNL     1       1.007   2.912  -2.895  1.00  0.00           H  
HETATM  113  H22 UNL     1       0.873   4.566  -2.285  1.00  0.00           H  
HETATM  114  H23 UNL     1      -0.625   3.583  -2.617  1.00  0.00           H  
HETATM  115  H24 UNL     1       1.070  -1.419  -1.210  1.00  0.00           H  
HETATM  116  H25 UNL     1      -1.332  -3.097  -0.500  1.00  0.00           H  
HETATM  117  H26 UNL     1      -2.830  -2.303  -2.294  1.00  0.00           H  
HETATM  118  H27 UNL     1      -2.578  -0.633  -1.836  1.00  0.00           H  
HETATM  119  H28 UNL     1      -0.564   0.614  -2.668  1.00  0.00           H  
HETATM  120  H29 UNL     1       1.061   0.855  -4.513  1.00  0.00           H  
HETATM  121  H30 UNL     1       1.415  -0.748  -7.105  1.00  0.00           H  
HETATM  122  H31 UNL     1       0.499  -3.209  -5.560  1.00  0.00           H  
HETATM  123  H32 UNL     1      -1.155  -3.463  -3.690  1.00  0.00           H  
HETATM  124  H33 UNL     1      -3.581  -1.337  -0.250  1.00  0.00           H  
HETATM  125  H34 UNL     1      -4.685  -2.890   2.698  1.00  0.00           H  
HETATM  126  H35 UNL     1      -4.839  -0.305   1.064  1.00  0.00           H  
HETATM  127  H36 UNL     1      -6.126  -1.238   2.030  1.00  0.00           H  
HETATM  128  H37 UNL     1      -5.616  -3.006   0.659  1.00  0.00           H  
HETATM  129  H38 UNL     1      -2.879  -0.858   3.624  1.00  0.00           H  
HETATM  130  H39 UNL     1      -3.338   0.330   5.617  1.00  0.00           H  
HETATM  131  H40 UNL     1      -4.258  -0.360   7.874  1.00  0.00           H  
HETATM  132  H41 UNL     1      -5.667  -1.149   6.992  1.00  0.00           H  
HETATM  133  H42 UNL     1      -5.216  -3.656   6.341  1.00  0.00           H  
HETATM  134  H43 UNL     1      -3.216  -5.335   6.496  1.00  0.00           H  
HETATM  135  H44 UNL     1      -0.508  -5.027   7.162  1.00  0.00           H  
HETATM  136  H45 UNL     1       1.175  -3.379   7.819  1.00  0.00           H  
HETATM  137  H46 UNL     1       0.557  -0.951   8.091  1.00  0.00           H  
HETATM  138  H47 UNL     1      -1.743  -0.288   7.682  1.00  0.00           H  
HETATM  139  H48 UNL     1      -6.336   0.834   6.023  1.00  0.00           H  
HETATM  140  H49 UNL     1      -6.369   3.811   6.278  1.00  0.00           H  
HETATM  141  H50 UNL     1      -5.720   3.600   3.333  1.00  0.00           H  
HETATM  142  H51 UNL     1      -7.008   4.612   4.056  1.00  0.00           H  
HETATM  143  H52 UNL     1      -6.386   0.905   2.971  1.00  0.00           H  
HETATM  144  H53 UNL     1     -10.376   1.090   4.389  1.00  0.00           H  
HETATM  145  H54 UNL     1      -9.248   3.348   4.938  1.00  0.00           H  
HETATM  146  H55 UNL     1      -3.897   4.582   4.741  1.00  0.00           H  
HETATM  147  H56 UNL     1      -3.832   7.147   4.552  1.00  0.00           H  
HETATM  148  H57 UNL     1      -2.097   6.163   5.772  1.00  0.00           H  
HETATM  149  H58 UNL     1      -3.051   6.366   7.347  1.00  0.00           H  
HETATM  150  H59 UNL     1      -1.748   8.577   5.672  1.00  0.00           H  
HETATM  151  H60 UNL     1      -1.499   8.192   7.447  1.00  0.00           H  
HETATM  152  H61 UNL     1      -5.446   8.792   6.052  1.00  0.00           H  
HETATM  153  H62 UNL     1       5.388   0.042  -3.510  1.00  0.00           H  
HETATM  154  H63 UNL     1       6.966  -2.279  -3.753  1.00  0.00           H  
HETATM  155  H64 UNL     1       5.329  -3.432  -2.765  1.00  0.00           H  
HETATM  156  H65 UNL     1       3.977  -2.808  -3.692  1.00  0.00           H  
HETATM  157  H66 UNL     1       5.188  -4.269  -5.714  1.00  0.00           H  
HETATM  158  H67 UNL     1       6.286  -4.720  -4.425  1.00  0.00           H  
HETATM  159  H68 UNL     1       4.716  -5.729  -3.086  1.00  0.00           H  
HETATM  160  H69 UNL     1       4.483  -6.300  -4.792  1.00  0.00           H  
HETATM  161  H70 UNL     1       2.202  -7.824  -5.420  1.00  0.00           H  
HETATM  162  H71 UNL     1       3.130  -7.934  -3.895  1.00  0.00           H  
HETATM  163  H72 UNL     1       0.253  -5.364  -3.340  1.00  0.00           H  
HETATM  164  H73 UNL     1       0.111  -6.096  -4.999  1.00  0.00           H  
HETATM  165  H74 UNL     1       4.039  -2.704  -7.037  1.00  0.00           H  
HETATM  166  H75 UNL     1       5.624  -3.195  -7.697  1.00  0.00           H  
HETATM  167  H76 UNL     1       4.551  -2.428  -9.575  1.00  0.00           H  
HETATM  168  H77 UNL     1       3.588  -1.174  -8.736  1.00  0.00           H  
HETATM  169  H78 UNL     1       6.475  -1.056  -9.518  1.00  0.00           H  
HETATM  170  H79 UNL     1       5.233   0.231  -9.611  1.00  0.00           H  
HETATM  171  H80 UNL     1       7.047   0.007  -7.496  1.00  0.00           H  
HETATM  172  H81 UNL     1       5.895   2.328  -8.636  1.00  0.00           H  
HETATM  173  H82 UNL     1       5.042   4.098  -6.787  1.00  0.00           H  
HETATM  174  H83 UNL     1       3.038   5.570  -7.028  1.00  0.00           H  
HETATM  175  H84 UNL     1       1.483   4.702  -7.097  1.00  0.00           H  
CONECT    1    2   92   93   94
CONECT    2    3    4   95
CONECT    3   96   97   98
CONECT    4    5   99  100
CONECT    5    6   67  101
CONECT    6    7  102
CONECT    7    8    8    9
CONECT    9   10   16  103
CONECT   10   11  104  105
CONECT   11   12
CONECT   12   13   14   15
CONECT   13  106  107  108
CONECT   14  109  110  111
CONECT   15  112  113  114
CONECT   16   17  115
CONECT   17   18   18   19
CONECT   19   20   28  116
CONECT   20   21  117  118
CONECT   21   22   22   27
CONECT   22   23  119
CONECT   23   24   24  120
CONECT   24   25   26
CONECT   25  121
CONECT   26   27   27  122
CONECT   27  123
CONECT   28   29  124
CONECT   29   30   30   31
CONECT   31   32   34  125
CONECT   32   33  126  127
CONECT   33  128
CONECT   34   35  129
CONECT   35   36   36   37
CONECT   37   38   48  130
CONECT   38   39  131  132
CONECT   39   40   40   47
CONECT   40   41  133
CONECT   41   42  134
CONECT   42   43   43   47
CONECT   43   44  135
CONECT   44   45   45  136
CONECT   45   46  137
CONECT   46   47   47  138
CONECT   48   49  139
CONECT   49   50   50   51
CONECT   51   52   58  140
CONECT   52   53  141  142
CONECT   53   54   54   57
CONECT   54   55  143
CONECT   55   56   56
CONECT   56   57  144
CONECT   57  145
CONECT   58   59  146
CONECT   59   60   60   61
CONECT   61   62   66  147
CONECT   62   63  148  149
CONECT   63   64  150  151
CONECT   64   65   65   66
CONECT   66  152
CONECT   67   68   68   69
CONECT   69   70  153
CONECT   70   71   78  154
CONECT   71   72  155  156
CONECT   72   73  157  158
CONECT   73   74  159  160
CONECT   74   75   75
CONECT   75   76   77
CONECT   76  161  162
CONECT   77  163  164
CONECT   78   79   79   80
CONECT   80   81   84
CONECT   81   82  165  166
CONECT   82   83  167  168
CONECT   83   84  169  170
CONECT   84   85  171
CONECT   85   86   86   87
CONECT   87   88  172
CONECT   88   89  173
CONECT   89   90   91   91
CONECT   90  174  175
END
Download

SMILES for HMDB0014259 (Goserelin)

CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O
Download

INCHI for HMDB0014259 (Goserelin)

InChI=1S/C59H84N18O14/c1-31(2)22-40(49(82)68-39(12-8-20-64-57(60)61)56(89)77-21-9-13-46(77)55(88)75-76-58(62)90)69-54(87)45(29-91-59(3,4)5)74-50(83)41(23-32-14-16-35(79)17-15-32)70-53(86)44(28-78)73-51(84)42(24-33-26-65-37-11-7-6-10-36(33)37)71-52(85)43(25-34-27-63-30-66-34)72-48(81)38-18-19-47(80)67-38/h6-7,10-11,14-17,26-27,30-31,38-46,65,78-79H,8-9,12-13,18-25,28-29H2,1-5H3,(H,63,66)(H,67,80)(H,68,82)(H,69,87)(H,70,86)(H,71,85)(H,72,81)(H,73,84)(H,74,83)(H,75,88)(H4,60,61,64)(H3,62,76,90)/t38-,39-,40-,41-,42-,43-,44-,45+,46-/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
ICI-118630ZoladexHMDB
ICI 118HMDB
Goserelin acetateHMDB
Acetate, goserelinHMDB
ZoladexHMDB
(2S)-1-[(2S)-2-{[(2S)-2-{[(2R)-3-(tert-butoxy)-2-{[(2S)-2-{[(2S)-1,3-dihydroxy-2-{[(2S)-1-hydroxy-2-{[(2S)-1-hydroxy-2-({hydroxy[(2S)-5-hydroxy-3,4-dihydro-2H-pyrrol-2-yl]methylidene}amino)-3-(1H-imidazol-5-yl)propylidene]amino}-3-(1H-indol-3-yl)propylidene]amino}propylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxypropylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-5-carbamimidamidopentanoyl]-N-[(C-hydroxycarbonimidoyl)amino]pyrrolidine-2-carboximidateGenerator
GoserelinMeSH
Chemical FormulaC59H84N18O14
Average Molecular Weight1269.4105
Monoisotopic Molecular Weight1268.641439486
IUPAC Name(2S)-1-[(2S)-2-[(2S)-2-[(2R)-3-(tert-butoxy)-2-[(2S)-2-[(2S)-3-hydroxy-2-[(2S)-2-[(2S)-3-(1H-imidazol-5-yl)-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}propanamido]-3-(1H-indol-3-yl)propanamido]propanamido]-3-(4-hydroxyphenyl)propanamido]propanamido]-4-methylpentanamido]-5-[(diaminomethylidene)amino]pentanoyl]-N-(carbamoylamino)pyrrolidine-2-carboxamide
Traditional Name(2S)-1-[(2S)-2-[(2S)-2-[(2R)-3-(tert-butoxy)-2-[(2S)-2-[(2S)-3-hydroxy-2-[(2S)-2-[(2S)-3-(3H-imidazol-4-yl)-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}propanamido]-3-(1H-indol-3-yl)propanamido]propanamido]-3-(4-hydroxyphenyl)propanamido]propanamido]-4-methylpentanamido]-5-[(diaminomethylidene)amino]pentanoyl]-N-(carbamoylamino)pyrrolidine-2-carboxamide
CAS Registry Number65807-02-5
SMILES
CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O
InChI Identifier
InChI=1S/C59H84N18O14/c1-31(2)22-40(49(82)68-39(12-8-20-64-57(60)61)56(89)77-21-9-13-46(77)55(88)75-76-58(62)90)69-54(87)45(29-91-59(3,4)5)74-50(83)41(23-32-14-16-35(79)17-15-32)70-53(86)44(28-78)73-51(84)42(24-33-26-65-37-11-7-6-10-36(33)37)71-52(85)43(25-34-27-63-30-66-34)72-48(81)38-18-19-47(80)67-38/h6-7,10-11,14-17,26-27,30-31,38-46,65,78-79H,8-9,12-13,18-25,28-29H2,1-5H3,(H,63,66)(H,67,80)(H,68,82)(H,69,87)(H,70,86)(H,71,85)(H,72,81)(H,73,84)(H,74,83)(H,75,88)(H4,60,61,64)(H3,62,76,90)/t38-,39-,40-,41-,42-,43-,44-,45+,46-/m0/s1
InChI KeyBLCLNMBMMGCOAS-URPVMXJPSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentOligopeptides
Alternative Parents
Substituents
  • Alpha-oligopeptide
  • Tyrosine or derivatives
  • Phenylalanine or derivatives
  • Histidine or derivatives
  • Leucine or derivatives
  • Proline or derivatives
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Triptan
  • Serine or derivatives
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • Amphetamine or derivatives
  • 3-alkylindole
  • Indole or derivatives
  • Indole
  • N-acylpyrrolidine
  • Pyrrolidine carboxylic acid or derivatives
  • Pyrrolidine-2-carboxamide
  • Phenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • 2-pyrrolidone
  • N-acyl-amine
  • Fatty amide
  • Benzenoid
  • Monocyclic benzene moiety
  • Substituted pyrrole
  • Fatty acyl
  • Pyrrolidone
  • Azole
  • Heteroaromatic compound
  • Imidazole
  • Hydrazinecarboxamide
  • Pyrrole
  • Tertiary carboxylic acid amide
  • Semicarbazide
  • Pyrrolidine
  • Secondary carboxylic acid amide
  • Carbonic acid derivative
  • Carboxamide group
  • Carboxylic acid hydrazide
  • Guanidine
  • Lactam
  • Carboximidamide
  • Propargyl-type 1,3-dipolar organic compound
  • Dialkyl ether
  • Ether
  • Organic 1,3-dipolar compound
  • Azacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Carbonyl group
  • Organooxygen compound
  • Alcohol
  • Organic nitrogen compound
  • Organic oxide
  • Organic oxygen compound
  • Primary alcohol
  • Organopnictogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.028 g/LNot Available
LogP-2Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.028 g/LALOGPS
logP0.3ALOGPS
logP-5.2ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)9.27ChemAxon
pKa (Strongest Basic)10.82ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count17ChemAxon
Polar Surface Area495.89 ŲChemAxon
Rotatable Bond Count33ChemAxon
Refractivity325.84 m³·mol⁻¹ChemAxon
Polarizability131.22 ųChemAxon
Number of Rings6ChemAxon
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-2H]-371.74630932474
DeepCCS[M+Na]+345.6430932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.0.77 minutes32390414
Predicted by Siyang on May 30, 202216.0205 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20226.82 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid446.0 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2294.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid146.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid237.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid189.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid162.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid486.7 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid531.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)1478.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1082.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid603.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1678.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid369.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid417.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate306.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA870.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water113.1 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Goserelin 35V, Positive-QTOFsplash10-014i-0090000000-cca86889bc5dbda87a022021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Goserelin 35V, Negative-QTOFsplash10-014i-0090000000-2ac55cccd457043baf432021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Goserelin 10V, Positive-QTOFsplash10-0fl0-9282410110-4db809e164f05c461bdc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Goserelin 20V, Positive-QTOFsplash10-003u-8195821130-ec7a3c13e290b40a9bf52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Goserelin 40V, Positive-QTOFsplash10-0089-9121200000-d2f77f54f4f6ea587de62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Goserelin 10V, Negative-QTOFsplash10-05fv-3490000000-d769071afdc5edef74522016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Goserelin 20V, Negative-QTOFsplash10-0abd-8590000110-4ff505f71e1a25f2732a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Goserelin 40V, Negative-QTOFsplash10-00dl-9000000000-ba1acae3d210951652742016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Goserelin 10V, Negative-QTOFsplash10-014l-2292310000-0bafe56204e9db33c9ac2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Goserelin 20V, Negative-QTOFsplash10-0lxx-6952402000-e38397ec3fc67f1e94872021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Goserelin 40V, Negative-QTOFsplash10-0006-6930012244-6ab3e02292bc2a13c4392021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Goserelin 10V, Positive-QTOFsplash10-05n0-0252900210-96bf98add412eb4f90a32021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Goserelin 20V, Positive-QTOFsplash10-0595-0540911300-8c1ea3e83288348c0c822021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Goserelin 40V, Positive-QTOFsplash10-0btc-0620912210-e76ab43c23999a0d24252021-09-24Wishart 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
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00014 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00014 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB00014
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4470656
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkGoserelin
METLIN IDNot Available
PubChem Compound5311128
PDB IDNot Available
ChEBI ID775198
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 ReferencesNot Available

Enzymes

Enzyme Details
1. Lutropin-choriogonadotropic hormone receptor
General function:
Involved in G-protein coupled receptor protein signaling pathway
Specific function:
Receptor for lutropin-choriogonadotropic hormone. The activity of this receptor is mediated by G proteins which activate adenylate cyclase
Gene Name:
LHCGR
Uniprot ID:
P22888
Molecular weight:
78642.0
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
  3. Kirby RS, Fitzpatrick JM, Clarke N: Abarelix and other gonadotrophin-releasing hormone antagonists in prostate cancer. BJU Int. 2009 Dec;104(11):1580-4. doi: 10.1111/j.1464-410X.2009.08924.x. [PubMed:20053189 ]
Enzyme Details
2. Gonadotropin-releasing hormone receptor
General function:
Involved in G-protein coupled receptor protein signaling pathway
Specific function:
Receptor for gonadotropin releasing hormone (GnRH) that mediates the action of GnRH to stimulate the secretion of the gonadotropic hormones luteinizing hormone (LH) and follicle- stimulating hormone (FSH). This receptor mediates its action by association with G-proteins that activate a phosphatidylinositol- calcium second messenger system. Isoform 2 may act as an inhibitor of GnRH-R signaling
Gene Name:
GNRHR
Uniprot ID:
P30968
Molecular weight:
37730.4
References
  1. Kirby RS, Fitzpatrick JM, Clarke N: Abarelix and other gonadotrophin-releasing hormone antagonists in prostate cancer. BJU Int. 2009 Dec;104(11):1580-4. doi: 10.1111/j.1464-410X.2009.08924.x. [PubMed:20053189 ]