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Showing metabocard for Nafarelin (HMDB0014804)

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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 15:16:50 UTC
Update Date2022-03-07 02:51:45 UTC
HMDB IDHMDB0014804
Secondary Accession Numbers
  • HMDB14804
Metabolite Identification
Common NameNafarelin
DescriptionNafarelin is only found in individuals that have used or taken this drug. It is a potent synthetic agonist of gonadotropin-releasing hormone with 3-(2-naphthyl)-D-alanine substitution at residue 6. Nafarelin has been used in the treatments of central precocious puberty and endometriosis. [PubChem]Like GnRH, initial or intermittent administration of nafarelin stimulates release of the gonadotropins luteinizing hormone (LH) and follicle-stimulating hormone (FSH) from the pituitary gland, which in turn transiently increases production of estradiol in females and testosterone in both sexes. However, with continuous daily administration, nafarelin continuously occupies the GnRH receptor, leading to a reversible down-regulation of the GnRH receptors in the pituitary gland and desensitization of the pituitary gonadotropes. This causes a significant and sustained decline in the production of LH and FSH. A decline in gonadotropin production and release causes a dramatic reversible decrease in synthesis of estradiol, progesterone, and testosterone by the ovaries or testes. Like normal endometrium, endometriotic implants contain estrogen receptors. Estrogen stimulates the growth of endometrium. Use of nafarelin induces anovulation and amenorrhea and decreases serum concentrations of estradiol to the postmenopausal range, which induces atrophy of endometriotic implants. However, nafarelin does not abolish the underlying pathophysiology of endometriosis. In children with central precocious puberty receiving nafarelin, serum LH, testosterone, and estradiol concentrations return to prepubertal levels. This results in the supression of secondary sexual characteristics and decrased rate of linear growth and skeletal maturation. Following disconinuation of nafarelin, the effects of the drug is reversed, meaning FSH and LH concentrations usually return to pretreatment levels.
Structure
Data?1582753222
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0014804 (Nafarelin)

666
  Mrv0541 02231214542D          

 96103  0  0  1  0            999 V2000
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M  END
Download

3D MOL for HMDB0014804 (Nafarelin)

HMDB0014804
     RDKit          3D
Nafarelin
179186  0  0  0  0  0  0  0  0999 V2000
    3.8394   -3.2498    4.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6014   -2.9302    2.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4318   -4.1801    1.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0697   -1.7134    2.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6809   -1.2629    0.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9045   -0.0782    0.2774 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0014804 (Nafarelin)

666
  Mrv0541 02231214542D          

 96103  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0014804

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC(NC(=O)C(CC1=CC2=CC=CC=C2C=C1)NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(CO)NC(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)C(CC1=CNC=N1)NC(=O)C1CCC(=O)N1)C(=O)NC(CCCNC(N)=N)C(=O)N1CCCC1C(=O)NCC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C66H83N17O13/c1-36(2)25-48(58(89)76-47(13-7-23-71-66(68)69)65(96)83-24-8-14-54(83)64(95)73-33-55(67)86)77-60(91)50(28-38-15-18-39-9-3-4-10-40(39)26-38)78-59(90)49(27-37-16-19-43(85)20-17-37)79-63(94)53(34-84)82-61(92)51(29-41-31-72-45-12-6-5-11-44(41)45)80-62(93)52(30-42-32-70-35-74-42)81-57(88)46-21-22-56(87)75-46/h3-6,9-12,15-20,26,31-32,35-36,46-54,72,84-85H,7-8,13-14,21-25,27-30,33-34H2,1-2H3,(H2,67,86)(H,70,74)(H,73,95)(H,75,87)(H,76,89)(H,77,91)(H,78,90)(H,79,94)(H,80,93)(H,81,88)(H,82,92)(H4,68,69,71)

> <INCHI_KEY>
RWHUEXWOYVBUCI-UHFFFAOYSA-N

> <FORMULA>
C66H83N17O13

> <MOLECULAR_WEIGHT>
1322.4713

> <EXACT_MASS>
1321.635625827

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
137.29281365114417

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(5-carbamimidamido-1-{2-[(carbamoylmethyl)carbamoyl]pyrrolidin-1-yl}-1-oxopentan-2-yl)-2-{2-[2-(3-hydroxy-2-{2-[3-(1H-imidazol-4-yl)-2-[(5-oxopyrrolidin-2-yl)formamido]propanamido]-3-(1H-indol-3-yl)propanamido}propanamido)-3-(4-hydroxyphenyl)propanamido]-3-(naphthalen-2-yl)propanamido}-4-methylpentanamide

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
-2.6955841196276653

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.979165283699096

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.489206120535199

> <JCHEM_PKA_STRONGEST_BASIC>
11.918509942804732

> <JCHEM_POLAR_SURFACE_AREA>
472.12999999999977

> <JCHEM_REFRACTIVITY>
357.7955000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nafarelin

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0014804 (Nafarelin)

HMDB0014804
     RDKit          3D
Nafarelin
179186  0  0  0  0  0  0  0  0999 V2000
    3.8394   -3.2498    4.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4318   -4.1801    1.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0697   -1.7134    2.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6809   -1.2629    0.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9045   -0.0782    0.2774 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5837   -0.1870   -0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0067   -1.2930   -0.1271 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8386    0.9477   -0.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4748    2.1935   -1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227    2.1091   -2.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7863    2.1362   -2.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5750    2.0081   -3.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8389    1.7228   -5.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2899    1.5630   -6.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9157    1.5329   -7.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6627    1.8229   -4.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796    1.9471   -3.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6238    1.1221    0.0378 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6258    0.6695   -0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7617    0.0328   -1.4417 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0373   -2.7434    2.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9927   -3.6276    2.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7708   -4.9977    2.8907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2832   -3.1482    2.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3338    2.1371   -0.3125 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4075    0.0557    0.6319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9147    1.5261   -0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8833    2.9080    0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8575    3.8063   -0.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6686    4.2156    0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9830    5.0262   -0.6302 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0014804 (Nafarelin)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 666                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      13.243  10.723   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      13.024  12.809   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      11.909   5.332   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      17.244   3.792   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      14.168  13.839   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      15.910  -1.598   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      13.243 -15.458   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       6.607 -15.815   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      14.577 -10.068   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      15.910  -3.138   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      14.577  -8.528   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      17.244  -5.448   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       6.574  -3.908   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      10.576  10.723   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0      13.243   7.643   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0      11.239  14.791   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0      14.577   3.792   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       6.574   8.413   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0      14.577   0.712   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0      14.992  16.376   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0      13.243  -3.138   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0       9.169 -14.832   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0       3.907   8.413   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      11.909 -13.148   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      11.909 -10.068   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0       5.241   6.102   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      13.243  -6.218   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0       6.817  -9.039   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      16.071 -10.846   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0      18.348 -11.860   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      10.415  12.254   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.908  12.574   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.138  11.241   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.169  10.096   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.909   9.953   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.909   8.413   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.559  13.285   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.576   7.643   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.242   8.413   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.577   5.332   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.243   6.102   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      15.910   6.102   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.908   7.643   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      16.680   7.436   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.383  15.821   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      18.221   7.436   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      15.910   8.770   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      15.910   3.022   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      15.910   1.482   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      13.848  15.345   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      17.244   0.712   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.241   7.643   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      18.578   1.482   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      13.243  -1.598   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      14.577  -0.828   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      10.576 -15.458   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      10.415 -16.990   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      11.909  -0.828   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      11.909  -8.528   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       8.908 -17.310   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      13.243 -12.378   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      19.911   0.712   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      18.578   3.022   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      10.576  -7.758   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      11.909 -14.688   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      14.577  -5.448   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       8.138 -15.976   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      21.245   1.482   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      14.577 -13.148   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      13.243 -10.838   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       9.242  -8.528   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      14.577  -3.908   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      13.243  -7.758   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      21.245   3.022   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      10.576  -1.598   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      19.911   3.792   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       9.083 -10.051   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      15.910  -6.218   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       7.844  -7.904   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       7.576 -10.368   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      15.910 -12.378   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      22.622   0.659   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      22.622   3.846   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0       9.242  -0.828   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      10.576  -3.138   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      10.112 -11.197   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      24.017   1.450   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0       7.098 -11.832   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      24.017   3.054   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      17.317 -13.005   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0       9.633 -12.661   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0       7.908  -1.598   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0       9.242  -3.908   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0       8.126 -12.978   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0       7.908  -3.138   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      17.578 -10.526   0.000  0.00  0.00           C+0
CONECT    1   35                                                            
CONECT    2   37                                                            
CONECT    3   41                                                            
CONECT    4   48                                                            
CONECT    5   50                                                            
CONECT    6   55                                                            
CONECT    7   65                                                            
CONECT    8   67                                                            
CONECT    9   70                                                            
CONECT   10   72                                                            
CONECT   11   73                                                            
CONECT   12   78                                                            
CONECT   13   95                                                            
CONECT   14   31   34   35                                                  
CONECT   15   36   41                                                       
CONECT   16   37   45                                                       
CONECT   17   40   48                                                       
CONECT   18   43   52                                                       
CONECT   19   49   55                                                       
CONECT   20   50                                                            
CONECT   21   54   72                                                       
CONECT   22   56   67                                                       
CONECT   23   52                                                            
CONECT   24   61   65                                                       
CONECT   25   59   70                                                       
CONECT   26   52                                                            
CONECT   27   66   73                                                       
CONECT   28   79   80                                                       
CONECT   29   81   96                                                       
CONECT   30   90   96                                                       
CONECT   31   14   32   37                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   14   33                                                       
CONECT   35    1   14   36                                                  
CONECT   36   15   35   38                                                  
CONECT   37    2   16   31                                                  
CONECT   38   36   39                                                       
CONECT   39   38   43                                                       
CONECT   40   17   41   42                                                  
CONECT   41    3   15   40                                                  
CONECT   42   40   44                                                       
CONECT   43   18   39                                                       
CONECT   44   42   46   47                                                  
CONECT   45   16   50                                                       
CONECT   46   44                                                            
CONECT   47   44                                                            
CONECT   48    4   17   49                                                  
CONECT   49   19   48   51                                                  
CONECT   50    5   20   45                                                  
CONECT   51   49   53                                                       
CONECT   52   18   23   26                                                  
CONECT   53   51   62   63                                                  
CONECT   54   21   55   58                                                  
CONECT   55    6   19   54                                                  
CONECT   56   22   57   65                                                  
CONECT   57   56   60                                                       
CONECT   58   54   75                                                       
CONECT   59   25   64   73                                                  
CONECT   60   57   67                                                       
CONECT   61   24   69   70                                                  
CONECT   62   53   68                                                       
CONECT   63   53   76                                                       
CONECT   64   59   71                                                       
CONECT   65    7   24   56                                                  
CONECT   66   27   72   78                                                  
CONECT   67    8   22   60                                                  
CONECT   68   62   74   82                                                  
CONECT   69   61   81                                                       
CONECT   70    9   25   61                                                  
CONECT   71   64   77   79                                                  
CONECT   72   10   21   66                                                  
CONECT   73   11   27   59                                                  
CONECT   74   68   76   83                                                  
CONECT   75   58   84   85                                                  
CONECT   76   63   74                                                       
CONECT   77   71   80   86                                                  
CONECT   78   12   66                                                       
CONECT   79   28   71                                                       
CONECT   80   28   77   88                                                  
CONECT   81   29   69   90                                                  
CONECT   82   68   87                                                       
CONECT   83   74   89                                                       
CONECT   84   75   92                                                       
CONECT   85   75   93                                                       
CONECT   86   77   91                                                       
CONECT   87   82   89                                                       
CONECT   88   80   94                                                       
CONECT   89   83   87                                                       
CONECT   90   30   81                                                       
CONECT   91   86   94                                                       
CONECT   92   84   95                                                       
CONECT   93   85   95                                                       
CONECT   94   88   91                                                       
CONECT   95   13   92   93                                                  
CONECT   96   29   30                                                       
MASTER        0    0    0    0    0    0    0    0   96    0  206    0
END
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3D PDB for HMDB0014804 (Nafarelin)

COMPND    HMDB0014804
HETATM    1  C1  UNL     1       3.839  -3.250   4.024  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.601  -2.930   2.717  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.432  -4.180   1.871  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.070  -1.713   2.069  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.681  -1.263   0.793  1.00  0.00           C  
HETATM    6  N1  UNL     1       3.904  -0.078   0.277  1.00  0.00           N  
HETATM    7  C6  UNL     1       2.584  -0.187  -0.177  1.00  0.00           C  
HETATM    8  O1  UNL     1       2.007  -1.293  -0.127  1.00  0.00           O  
HETATM    9  C7  UNL     1       1.839   0.948  -0.691  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.475   2.194  -1.122  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.423   2.109  -2.269  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.786   2.136  -2.180  1.00  0.00           C  
HETATM   13  C11 UNL     1       5.575   2.008  -3.324  1.00  0.00           C  
HETATM   14  C12 UNL     1       5.046   1.849  -4.591  1.00  0.00           C  
HETATM   15  C13 UNL     1       5.839   1.723  -5.716  1.00  0.00           C  
HETATM   16  C14 UNL     1       5.290   1.563  -6.977  1.00  0.00           C  
HETATM   17  C15 UNL     1       3.916   1.533  -7.076  1.00  0.00           C  
HETATM   18  C16 UNL     1       3.126   1.660  -5.946  1.00  0.00           C  
HETATM   19  C17 UNL     1       3.663   1.823  -4.665  1.00  0.00           C  
HETATM   20  C18 UNL     1       2.880   1.947  -3.551  1.00  0.00           C  
HETATM   21  N2  UNL     1       0.624   1.122   0.038  1.00  0.00           N  
HETATM   22  C19 UNL     1      -0.626   0.669  -0.365  1.00  0.00           C  
HETATM   23  O2  UNL     1      -0.762   0.033  -1.442  1.00  0.00           O  
HETATM   24  C20 UNL     1      -1.855   0.912   0.445  1.00  0.00           C  
HETATM   25  C21 UNL     1      -1.748   0.521   1.892  1.00  0.00           C  
HETATM   26  C22 UNL     1      -1.489  -0.899   2.141  1.00  0.00           C  
HETATM   27  C23 UNL     1      -0.207  -1.385   2.244  1.00  0.00           C  
HETATM   28  C24 UNL     1       0.037  -2.743   2.491  1.00  0.00           C  
HETATM   29  C25 UNL     1      -0.993  -3.628   2.641  1.00  0.00           C  
HETATM   30  O3  UNL     1      -0.771  -4.998   2.891  1.00  0.00           O  
HETATM   31  C26 UNL     1      -2.283  -3.148   2.541  1.00  0.00           C  
HETATM   32  C27 UNL     1      -2.537  -1.817   2.297  1.00  0.00           C  
HETATM   33  N3  UNL     1      -3.000   0.280  -0.148  1.00  0.00           N  
HETATM   34  C28 UNL     1      -4.195   0.919  -0.498  1.00  0.00           C  
HETATM   35  O4  UNL     1      -4.334   2.137  -0.313  1.00  0.00           O  
HETATM   36  C29 UNL     1      -5.309   0.143  -1.088  1.00  0.00           C  
HETATM   37  C30 UNL     1      -4.895  -0.496  -2.396  1.00  0.00           C  
HETATM   38  O5  UNL     1      -5.865  -1.357  -2.872  1.00  0.00           O  
HETATM   39  N4  UNL     1      -6.525   0.894  -1.288  1.00  0.00           N  
HETATM   40  C31 UNL     1      -7.595   0.798  -0.352  1.00  0.00           C  
HETATM   41  O6  UNL     1      -7.408   0.056   0.632  1.00  0.00           O  
HETATM   42  C32 UNL     1      -8.915   1.526  -0.505  1.00  0.00           C  
HETATM   43  C33 UNL     1      -8.883   2.908   0.064  1.00  0.00           C  
HETATM   44  C34 UNL     1      -7.857   3.806  -0.483  1.00  0.00           C  
HETATM   45  C35 UNL     1      -6.669   4.216   0.149  1.00  0.00           C  
HETATM   46  N5  UNL     1      -5.983   5.026  -0.630  1.00  0.00           N  
HETATM   47  C36 UNL     1      -6.656   5.194  -1.781  1.00  0.00           C  
HETATM   48  C37 UNL     1      -6.384   5.935  -2.905  1.00  0.00           C  
HETATM   49  C38 UNL     1      -7.224   5.973  -3.990  1.00  0.00           C  
HETATM   50  C39 UNL     1      -8.387   5.229  -3.929  1.00  0.00           C  
HETATM   51  C40 UNL     1      -8.665   4.477  -2.783  1.00  0.00           C  
HETATM   52  C41 UNL     1      -7.824   4.439  -1.702  1.00  0.00           C  
HETATM   53  N6  UNL     1      -9.780   0.661   0.364  1.00  0.00           N  
HETATM   54  C42 UNL     1     -10.328  -0.487  -0.234  1.00  0.00           C  
HETATM   55  O7  UNL     1     -10.094  -0.721  -1.477  1.00  0.00           O  
HETATM   56  C43 UNL     1     -11.146  -1.447   0.523  1.00  0.00           C  
HETATM   57  C44 UNL     1     -11.198  -1.214   2.010  1.00  0.00           C  
HETATM   58  C45 UNL     1     -11.866   0.075   2.345  1.00  0.00           C  
HETATM   59  C46 UNL     1     -11.948   0.596   3.610  1.00  0.00           C  
HETATM   60  N7  UNL     1     -12.666   1.745   3.526  1.00  0.00           N  
HETATM   61  C47 UNL     1     -13.021   1.938   2.249  1.00  0.00           C  
HETATM   62  N8  UNL     1     -12.533   0.916   1.521  1.00  0.00           N  
HETATM   63  N9  UNL     1     -10.632  -2.767   0.225  1.00  0.00           N  
HETATM   64  C48 UNL     1     -11.437  -3.932   0.213  1.00  0.00           C  
HETATM   65  O8  UNL     1     -12.683  -3.917   0.480  1.00  0.00           O  
HETATM   66  C49 UNL     1     -10.758  -5.232  -0.134  1.00  0.00           C  
HETATM   67  C50 UNL     1     -11.175  -5.497  -1.584  1.00  0.00           C  
HETATM   68  C51 UNL     1     -12.577  -6.069  -1.494  1.00  0.00           C  
HETATM   69  C52 UNL     1     -12.608  -6.615  -0.125  1.00  0.00           C  
HETATM   70  O9  UNL     1     -13.613  -7.265   0.336  1.00  0.00           O  
HETATM   71  N10 UNL     1     -11.414  -6.320   0.553  1.00  0.00           N  
HETATM   72  C53 UNL     1       6.066  -0.777   0.805  1.00  0.00           C  
HETATM   73  O10 UNL     1       6.410  -0.159  -0.303  1.00  0.00           O  
HETATM   74  N11 UNL     1       7.063  -0.829   1.748  1.00  0.00           N  
HETATM   75  C54 UNL     1       8.414  -0.214   1.502  1.00  0.00           C  
HETATM   76  C55 UNL     1       9.389  -1.012   2.265  1.00  0.00           C  
HETATM   77  C56 UNL     1       9.534  -2.450   1.935  1.00  0.00           C  
HETATM   78  C57 UNL     1       8.348  -3.325   2.088  1.00  0.00           C  
HETATM   79  N12 UNL     1       8.770  -4.688   1.712  1.00  0.00           N  
HETATM   80  C58 UNL     1       9.109  -5.024   0.368  1.00  0.00           C  
HETATM   81  N13 UNL     1       8.232  -5.079  -0.538  1.00  0.00           N  
HETATM   82  N14 UNL     1      10.481  -5.308   0.021  1.00  0.00           N  
HETATM   83  C59 UNL     1       8.291   1.198   2.041  1.00  0.00           C  
HETATM   84  O11 UNL     1       7.220   1.515   2.661  1.00  0.00           O  
HETATM   85  N15 UNL     1       9.274   2.195   1.899  1.00  0.00           N  
HETATM   86  C60 UNL     1       9.034   3.551   2.443  1.00  0.00           C  
HETATM   87  C61 UNL     1      10.367   3.984   2.944  1.00  0.00           C  
HETATM   88  C62 UNL     1      11.372   3.062   2.301  1.00  0.00           C  
HETATM   89  C63 UNL     1      10.570   2.259   1.288  1.00  0.00           C  
HETATM   90  C64 UNL     1      10.552   3.080   0.027  1.00  0.00           C  
HETATM   91  O12 UNL     1       9.442   3.425  -0.455  1.00  0.00           O  
HETATM   92  N16 UNL     1      11.767   3.458  -0.607  1.00  0.00           N  
HETATM   93  C65 UNL     1      11.807   4.239  -1.816  1.00  0.00           C  
HETATM   94  C66 UNL     1      11.100   3.517  -2.918  1.00  0.00           C  
HETATM   95  N17 UNL     1      11.023   4.084  -4.215  1.00  0.00           N  
HETATM   96  O13 UNL     1      10.585   2.404  -2.647  1.00  0.00           O  
HETATM   97  H1  UNL     1       3.515  -2.272   4.429  1.00  0.00           H  
HETATM   98  H2  UNL     1       2.967  -3.835   3.740  1.00  0.00           H  
HETATM   99  H3  UNL     1       4.533  -3.798   4.685  1.00  0.00           H  
HETATM  100  H4  UNL     1       5.647  -2.839   2.985  1.00  0.00           H  
HETATM  101  H5  UNL     1       5.162  -4.927   2.254  1.00  0.00           H  
HETATM  102  H6  UNL     1       4.665  -3.998   0.816  1.00  0.00           H  
HETATM  103  H7  UNL     1       3.430  -4.636   2.032  1.00  0.00           H  
HETATM  104  H8  UNL     1       4.023  -0.833   2.762  1.00  0.00           H  
HETATM  105  H9  UNL     1       2.981  -1.923   1.848  1.00  0.00           H  
HETATM  106  H10 UNL     1       4.540  -2.011  -0.014  1.00  0.00           H  
HETATM  107  H11 UNL     1       4.407   0.823   0.302  1.00  0.00           H  
HETATM  108  H12 UNL     1       1.451   0.469  -1.762  1.00  0.00           H  
HETATM  109  H13 UNL     1       1.682   2.919  -1.480  1.00  0.00           H  
HETATM  110  H14 UNL     1       3.006   2.716  -0.303  1.00  0.00           H  
HETATM  111  H15 UNL     1       5.253   2.274  -1.228  1.00  0.00           H  
HETATM  112  H16 UNL     1       6.656   2.030  -3.267  1.00  0.00           H  
HETATM  113  H17 UNL     1       6.911   1.744  -5.633  1.00  0.00           H  
HETATM  114  H18 UNL     1       5.904   1.465  -7.863  1.00  0.00           H  
HETATM  115  H19 UNL     1       3.433   1.412  -8.035  1.00  0.00           H  
HETATM  116  H20 UNL     1       2.027   1.636  -5.990  1.00  0.00           H  
HETATM  117  H21 UNL     1       1.786   1.923  -3.636  1.00  0.00           H  
HETATM  118  H22 UNL     1       0.697   1.633   0.958  1.00  0.00           H  
HETATM  119  H23 UNL     1      -2.010   2.036   0.461  1.00  0.00           H  
HETATM  120  H24 UNL     1      -0.970   1.120   2.429  1.00  0.00           H  
HETATM  121  H25 UNL     1      -2.736   0.820   2.350  1.00  0.00           H  
HETATM  122  H26 UNL     1       0.626  -0.703   2.141  1.00  0.00           H  
HETATM  123  H27 UNL     1       1.048  -3.103   2.564  1.00  0.00           H  
HETATM  124  H28 UNL     1      -0.697  -5.593   2.072  1.00  0.00           H  
HETATM  125  H29 UNL     1      -3.090  -3.861   2.659  1.00  0.00           H  
HETATM  126  H30 UNL     1      -3.531  -1.426   2.219  1.00  0.00           H  
HETATM  127  H31 UNL     1      -2.906  -0.752  -0.328  1.00  0.00           H  
HETATM  128  H32 UNL     1      -5.575  -0.700  -0.368  1.00  0.00           H  
HETATM  129  H33 UNL     1      -4.651   0.283  -3.162  1.00  0.00           H  
HETATM  130  H34 UNL     1      -3.960  -1.079  -2.234  1.00  0.00           H  
HETATM  131  H35 UNL     1      -5.379  -2.071  -3.396  1.00  0.00           H  
HETATM  132  H36 UNL     1      -6.657   1.517  -2.103  1.00  0.00           H  
HETATM  133  H37 UNL     1      -9.242   1.481  -1.514  1.00  0.00           H  
HETATM  134  H38 UNL     1      -9.900   3.378   0.051  1.00  0.00           H  
HETATM  135  H39 UNL     1      -8.669   2.806   1.170  1.00  0.00           H  
HETATM  136  H40 UNL     1      -6.364   3.890   1.153  1.00  0.00           H  
HETATM  137  H41 UNL     1      -5.052   5.500  -0.442  1.00  0.00           H  
HETATM  138  H42 UNL     1      -5.462   6.529  -2.958  1.00  0.00           H  
HETATM  139  H43 UNL     1      -6.974   6.575  -4.874  1.00  0.00           H  
HETATM  140  H44 UNL     1      -9.067   5.227  -4.755  1.00  0.00           H  
HETATM  141  H45 UNL     1      -9.572   3.909  -2.750  1.00  0.00           H  
HETATM  142  H46 UNL     1      -9.877   0.971   1.330  1.00  0.00           H  
HETATM  143  H47 UNL     1     -12.234  -1.407   0.151  1.00  0.00           H  
HETATM  144  H48 UNL     1     -10.155  -1.205   2.455  1.00  0.00           H  
HETATM  145  H49 UNL     1     -11.768  -2.022   2.483  1.00  0.00           H  
HETATM  146  H50 UNL     1     -11.551   0.234   4.544  1.00  0.00           H  
HETATM  147  H51 UNL     1     -12.919   2.396   4.320  1.00  0.00           H  
HETATM  148  H52 UNL     1     -13.603   2.778   1.859  1.00  0.00           H  
HETATM  149  H53 UNL     1      -9.604  -2.877   0.001  1.00  0.00           H  
HETATM  150  H54 UNL     1      -9.678  -5.192   0.011  1.00  0.00           H  
HETATM  151  H55 UNL     1     -10.456  -6.182  -2.030  1.00  0.00           H  
HETATM  152  H56 UNL     1     -11.208  -4.550  -2.145  1.00  0.00           H  
HETATM  153  H57 UNL     1     -13.280  -5.244  -1.604  1.00  0.00           H  
HETATM  154  H58 UNL     1     -12.741  -6.904  -2.200  1.00  0.00           H  
HETATM  155  H59 UNL     1     -11.035  -6.802   1.419  1.00  0.00           H  
HETATM  156  H60 UNL     1       6.981  -1.241   2.678  1.00  0.00           H  
HETATM  157  H61 UNL     1       8.552  -0.078   0.436  1.00  0.00           H  
HETATM  158  H62 UNL     1       9.132  -0.990   3.394  1.00  0.00           H  
HETATM  159  H63 UNL     1      10.405  -0.550   2.268  1.00  0.00           H  
HETATM  160  H64 UNL     1      10.359  -2.917   2.565  1.00  0.00           H  
HETATM  161  H65 UNL     1       9.904  -2.562   0.888  1.00  0.00           H  
HETATM  162  H66 UNL     1       7.936  -3.393   3.096  1.00  0.00           H  
HETATM  163  H67 UNL     1       7.615  -3.070   1.287  1.00  0.00           H  
HETATM  164  H68 UNL     1       8.816  -5.402   2.462  1.00  0.00           H  
HETATM  165  H69 UNL     1       7.225  -4.915  -0.507  1.00  0.00           H  
HETATM  166  H70 UNL     1      10.983  -4.537  -0.434  1.00  0.00           H  
HETATM  167  H71 UNL     1      10.925  -6.223   0.215  1.00  0.00           H  
HETATM  168  H72 UNL     1       8.682   4.181   1.584  1.00  0.00           H  
HETATM  169  H73 UNL     1       8.264   3.531   3.250  1.00  0.00           H  
HETATM  170  H74 UNL     1      10.412   3.806   4.041  1.00  0.00           H  
HETATM  171  H75 UNL     1      10.590   5.054   2.698  1.00  0.00           H  
HETATM  172  H76 UNL     1      12.207   3.619   1.810  1.00  0.00           H  
HETATM  173  H77 UNL     1      11.807   2.350   3.022  1.00  0.00           H  
HETATM  174  H78 UNL     1      11.044   1.279   1.089  1.00  0.00           H  
HETATM  175  H79 UNL     1      12.683   3.164  -0.194  1.00  0.00           H  
HETATM  176  H80 UNL     1      11.299   5.228  -1.719  1.00  0.00           H  
HETATM  177  H81 UNL     1      12.864   4.466  -2.121  1.00  0.00           H  
HETATM  178  H82 UNL     1      10.597   5.011  -4.323  1.00  0.00           H  
HETATM  179  H83 UNL     1      11.408   3.548  -5.043  1.00  0.00           H  
CONECT    1    2   97   98   99
CONECT    2    3    4  100
CONECT    3  101  102  103
CONECT    4    5  104  105
CONECT    5    6   72  106
CONECT    6    7  107
CONECT    7    8    8    9
CONECT    9   10   21  108
CONECT   10   11  109  110
CONECT   11   12   12   20
CONECT   12   13  111
CONECT   13   14   14  112
CONECT   14   15   19
CONECT   15   16   16  113
CONECT   16   17  114
CONECT   17   18   18  115
CONECT   18   19  116
CONECT   19   20   20
CONECT   20  117
CONECT   21   22  118
CONECT   22   23   23   24
CONECT   24   25   33  119
CONECT   25   26  120  121
CONECT   26   27   27   32
CONECT   27   28  122
CONECT   28   29   29  123
CONECT   29   30   31
CONECT   30  124
CONECT   31   32   32  125
CONECT   32  126
CONECT   33   34  127
CONECT   34   35   35   36
CONECT   36   37   39  128
CONECT   37   38  129  130
CONECT   38  131
CONECT   39   40  132
CONECT   40   41   41   42
CONECT   42   43   53  133
CONECT   43   44  134  135
CONECT   44   45   45   52
CONECT   45   46  136
CONECT   46   47  137
CONECT   47   48   48   52
CONECT   48   49  138
CONECT   49   50   50  139
CONECT   50   51  140
CONECT   51   52   52  141
CONECT   53   54  142
CONECT   54   55   55   56
CONECT   56   57   63  143
CONECT   57   58  144  145
CONECT   58   59   59   62
CONECT   59   60  146
CONECT   60   61  147
CONECT   61   62   62  148
CONECT   63   64  149
CONECT   64   65   65   66
CONECT   66   67   71  150
CONECT   67   68  151  152
CONECT   68   69  153  154
CONECT   69   70   70   71
CONECT   71  155
CONECT   72   73   73   74
CONECT   74   75  156
CONECT   75   76   83  157
CONECT   76   77  158  159
CONECT   77   78  160  161
CONECT   78   79  162  163
CONECT   79   80  164
CONECT   80   81   81   82
CONECT   81  165
CONECT   82  166  167
CONECT   83   84   84   85
CONECT   85   86   89
CONECT   86   87  168  169
CONECT   87   88  170  171
CONECT   88   89  172  173
CONECT   89   90  174
CONECT   90   91   91   92
CONECT   92   93  175
CONECT   93   94  176  177
CONECT   94   95   96   96
CONECT   95  178  179
END
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SMILES for HMDB0014804 (Nafarelin)

CC(C)CC(NC(=O)C(CC1=CC2=CC=CC=C2C=C1)NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(CO)NC(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)C(CC1=CNC=N1)NC(=O)C1CCC(=O)N1)C(=O)NC(CCCNC(N)=N)C(=O)N1CCCC1C(=O)NCC(N)=O
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INCHI for HMDB0014804 (Nafarelin)

InChI=1S/C66H83N17O13/c1-36(2)25-48(58(89)76-47(13-7-23-71-66(68)69)65(96)83-24-8-14-54(83)64(95)73-33-55(67)86)77-60(91)50(28-38-15-18-39-9-3-4-10-40(39)26-38)78-59(90)49(27-37-16-19-43(85)20-17-37)79-63(94)53(34-84)82-61(92)51(29-41-31-72-45-12-6-5-11-44(41)45)80-62(93)52(30-42-32-70-35-74-42)81-57(88)46-21-22-56(87)75-46/h3-6,9-12,15-20,26,31-32,35-36,46-54,72,84-85H,7-8,13-14,21-25,27-30,33-34H2,1-2H3,(H2,67,86)(H,70,74)(H,73,95)(H,75,87)(H,76,89)(H,77,91)(H,78,90)(H,79,94)(H,80,93)(H,81,88)(H,82,92)(H4,68,69,71)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Nafarelin acetateHMDB
Nafarelin acetate, hydrateHMDB
SynarelHMDB
Nafarelin monoacetateHMDB
Chemical FormulaC66H83N17O13
Average Molecular Weight1322.4713
Monoisotopic Molecular Weight1321.635625827
IUPAC NameN-(5-carbamimidamido-1-{2-[(carbamoylmethyl)carbamoyl]pyrrolidin-1-yl}-1-oxopentan-2-yl)-2-{2-[2-(3-hydroxy-2-{2-[3-(1H-imidazol-4-yl)-2-[(5-oxopyrrolidin-2-yl)formamido]propanamido]-3-(1H-indol-3-yl)propanamido}propanamido)-3-(4-hydroxyphenyl)propanamido]-3-(naphthalen-2-yl)propanamido}-4-methylpentanamide
Traditional Namenafarelin
CAS Registry Number76932-56-4
SMILES
CC(C)CC(NC(=O)C(CC1=CC2=CC=CC=C2C=C1)NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(CO)NC(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)C(CC1=CNC=N1)NC(=O)C1CCC(=O)N1)C(=O)NC(CCCNC(N)=N)C(=O)N1CCCC1C(=O)NCC(N)=O
InChI Identifier
InChI=1S/C66H83N17O13/c1-36(2)25-48(58(89)76-47(13-7-23-71-66(68)69)65(96)83-24-8-14-54(83)64(95)73-33-55(67)86)77-60(91)50(28-38-15-18-39-9-3-4-10-40(39)26-38)78-59(90)49(27-37-16-19-43(85)20-17-37)79-63(94)53(34-84)82-61(92)51(29-41-31-72-45-12-6-5-11-44(41)45)80-62(93)52(30-42-32-70-35-74-42)81-57(88)46-21-22-56(87)75-46/h3-6,9-12,15-20,26,31-32,35-36,46-54,72,84-85H,7-8,13-14,21-25,27-30,33-34H2,1-2H3,(H2,67,86)(H,70,74)(H,73,95)(H,75,87)(H,76,89)(H,77,91)(H,78,90)(H,79,94)(H,80,93)(H,81,88)(H,82,92)(H4,68,69,71)
InChI KeyRWHUEXWOYVBUCI-UHFFFAOYSA-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
  • Alpha peptide
  • Tyrosine or derivatives
  • Phenylalanine or derivatives
  • Histidine or derivatives
  • Leucine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • Proline or derivatives
  • Alpha-amino acid amide
  • Triptan
  • Serine or derivatives
  • N-substituted-alpha-amino acid
  • 3-alkylindole
  • Alpha-amino acid or derivatives
  • Naphthalene
  • Amphetamine or derivatives
  • Indole or derivatives
  • Indole
  • Pyrrolidine carboxylic acid or derivatives
  • N-acylpyrrolidine
  • Pyrrolidine-2-carboxamide
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Fatty amide
  • N-acyl-amine
  • Fatty acyl
  • Benzenoid
  • Substituted pyrrole
  • Pyrrolidone
  • 2-pyrrolidone
  • Azole
  • Pyrrolidine
  • Tertiary carboxylic acid amide
  • Pyrrole
  • Imidazole
  • Heteroaromatic compound
  • Primary carboxylic acid amide
  • Carboxamide group
  • Guanidine
  • Lactam
  • Secondary carboxylic acid amide
  • Carboximidamide
  • Organoheterocyclic compound
  • Azacycle
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organooxygen compound
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Alcohol
  • Primary alcohol
  • Organonitrogen compound
  • Organic oxygen compound
  • Imine
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.017 g/LNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.017 g/LALOGPS
logP1.21ALOGPS
logP-2.7ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)9.49ChemAxon
pKa (Strongest Basic)11.92ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count17ChemAxon
Polar Surface Area472.13 ŲChemAxon
Rotatable Bond Count33ChemAxon
Refractivity357.8 m³·mol⁻¹ChemAxon
Polarizability137.29 ųChemAxon
Number of Rings8ChemAxon
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]-384.0130932474
DeepCCS[M+Na]+357.78930932474

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, 2022.0.97 minutes32390414
Predicted by Siyang on May 30, 202216.4247 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20226.04 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid289.8 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2689.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid159.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid283.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid206.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid171.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid488.3 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 Acid559.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)1569.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1070.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid792.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1965.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid394.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid505.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate316.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA711.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water26.0 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nafarelin 10V, Positive-QTOFsplash10-00dr-9037302120-f0facb1967d30439597d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nafarelin 20V, Positive-QTOFsplash10-00di-9011200000-e32adcd953ac1c7212122016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nafarelin 40V, Positive-QTOFsplash10-00e9-9011100000-0e896538a04b95abd8572016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nafarelin 10V, Negative-QTOFsplash10-0ukc-2194100000-e5cb37d2eafc7e73ef962016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nafarelin 20V, Negative-QTOFsplash10-11b9-6595010100-3cfda325f415bde10f612016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nafarelin 40V, Negative-QTOFsplash10-052f-9410011130-eb97257a1937988394bc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nafarelin 10V, Positive-QTOFsplash10-0kg9-0017900031-0ad2341a5a6f673863982021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nafarelin 20V, Positive-QTOFsplash10-0abd-1133910111-a355010b703bbfdcb57f2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nafarelin 40V, Positive-QTOFsplash10-0pbl-1611920110-b8ca31d70aed9fbf9a0e2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nafarelin 10V, Negative-QTOFsplash10-00dl-1109300000-0c7604e46e8e28bdf55f2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nafarelin 20V, Negative-QTOFsplash10-0fkl-3829202140-80a733fe94b1819e25e82021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nafarelin 40V, Negative-QTOFsplash10-0096-5911304005-08b37dbd696b4e3af3182021-10-11Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart 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 DB00666 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00666 details
Abnormal Concentrations
Not Available
Predicted Concentrations
BiospecimenValueOriginal ageOriginal sexOriginal conditionComments
Blood0.000 uMAdult (>18 years old)BothNormalPredicted based on drug qualities
Blood0.000 umol/mmol creatinineAdult (>18 years old)BothNormalPredicted based on drug qualities
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID10605761
KEGG Compound IDC07613
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNafarelin
METLIN IDNot Available
PubChem Compound25077649
PDB IDNot Available
ChEBI ID7445
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. Hugues JN, Cedrin Durnerin IC: Revisiting gonadotrophin-releasing hormone agonist protocols and management of poor ovarian responses to gonadotrophins. Hum Reprod Update. 1998 Jan-Feb;4(1):83-101. [PubMed:9622415 ]
  2. Garner C: Uses of GnRH agonists. J Obstet Gynecol Neonatal Nurs. 1994 Sep;23(7):563-70. [PubMed:7996307 ]
  3. Saltiel E, Garabedian-Ruffalo SM: Pharmacologic management of endometriosis. Clin Pharm. 1991 Jul;10(7):518-31. [PubMed:1830521 ]
  4. Chrisp P, Goa KL: Nafarelin. A review of its pharmacodynamic and pharmacokinetic properties, and clinical potential in sex hormone-related conditions. Drugs. 1990 Apr;39(4):523-51. [PubMed:2140979 ]
  5. Letassy NA, Thompson DF, Britton ML, Suda RR Sr: Nafarelin acetate: a gonadotropin-releasing hormone agonist for the treatment of endometriosis. DICP. 1990 Dec;24(12):1204-9. [PubMed:2151003 ]
  6. Burry KA: Nafarelin in the management of endometriosis: quality of life assessment. Am J Obstet Gynecol. 1992 Feb;166(2):735-9. [PubMed:1531576 ]
  7. Henzl MR: Gonadotropin-releasing hormone analogs: update on new findings. Am J Obstet Gynecol. 1992 Feb;166(2):757-61. [PubMed:1531579 ]

Enzymes

Enzyme Details
1. 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. Barbieri RL: Comparison of the pharmacology of nafarelin and danazol. Am J Obstet Gynecol. 1990 Feb;162(2):581-5. [PubMed:2137975 ]
  2. Suh J, Lee E, Hwang S, Yoon S, Yoon BK, Bae D, Choi D: Dose of GnRH agonist (nafarelin acetate) affects intrafollicular PAPP-A expression in controlled ovarian hyperstimulation cycle. Eur J Obstet Gynecol Reprod Biol. 2004 Jan 15;112(1):65-8. [PubMed:14687742 ]
  3. Valle RF, Sciarra JJ: Endometriosis: treatment strategies. Ann N Y Acad Sci. 2003 Nov;997:229-39. [PubMed:14644830 ]
  4. Batzer FR: GnRH analogs: options for endometriosis-associated pain treatment. J Minim Invasive Gynecol. 2006 Nov-Dec;13(6):539-45. [PubMed:17097577 ]
  5. Hugues JN, Cedrin Durnerin IC: Revisiting gonadotrophin-releasing hormone agonist protocols and management of poor ovarian responses to gonadotrophins. Hum Reprod Update. 1998 Jan-Feb;4(1):83-101. [PubMed:9622415 ]
  6. Garner C: Uses of GnRH agonists. J Obstet Gynecol Neonatal Nurs. 1994 Sep;23(7):563-70. [PubMed:7996307 ]
  7. Saltiel E, Garabedian-Ruffalo SM: Pharmacologic management of endometriosis. Clin Pharm. 1991 Jul;10(7):518-31. [PubMed:1830521 ]
  8. Chrisp P, Goa KL: Nafarelin. A review of its pharmacodynamic and pharmacokinetic properties, and clinical potential in sex hormone-related conditions. Drugs. 1990 Apr;39(4):523-51. [PubMed:2140979 ]
  9. Letassy NA, Thompson DF, Britton ML, Suda RR Sr: Nafarelin acetate: a gonadotropin-releasing hormone agonist for the treatment of endometriosis. DICP. 1990 Dec;24(12):1204-9. [PubMed:2151003 ]
  10. 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. Putative gonadotropin-releasing hormone II receptor
General function:
Involved in G-protein coupled receptor protein signaling pathway
Specific function:
Receptor for gonadotropin releasing hormone II (GnRH II). This receptor mediates its action by association with G proteins that activate a phosphatidylinositol-calcium second messenger system (Potential)
Gene Name:
GNRHR2
Uniprot ID:
Q96P88
Molecular weight:
19031.1
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. Valle RF, Sciarra JJ: Endometriosis: treatment strategies. Ann N Y Acad Sci. 2003 Nov;997:229-39. [PubMed:14644830 ]
  4. Barbieri RL: Comparison of the pharmacology of nafarelin and danazol. Am J Obstet Gynecol. 1990 Feb;162(2):581-5. [PubMed:2137975 ]
  5. Suh J, Lee E, Hwang S, Yoon S, Yoon BK, Bae D, Choi D: Dose of GnRH agonist (nafarelin acetate) affects intrafollicular PAPP-A expression in controlled ovarian hyperstimulation cycle. Eur J Obstet Gynecol Reprod Biol. 2004 Jan 15;112(1):65-8. [PubMed:14687742 ]
  6. Batzer FR: GnRH analogs: options for endometriosis-associated pain treatment. J Minim Invasive Gynecol. 2006 Nov-Dec;13(6):539-45. [PubMed:17097577 ]
  7. Hugues JN, Cedrin Durnerin IC: Revisiting gonadotrophin-releasing hormone agonist protocols and management of poor ovarian responses to gonadotrophins. Hum Reprod Update. 1998 Jan-Feb;4(1):83-101. [PubMed:9622415 ]
  8. Garner C: Uses of GnRH agonists. J Obstet Gynecol Neonatal Nurs. 1994 Sep;23(7):563-70. [PubMed:7996307 ]
  9. Saltiel E, Garabedian-Ruffalo SM: Pharmacologic management of endometriosis. Clin Pharm. 1991 Jul;10(7):518-31. [PubMed:1830521 ]
  10. Chrisp P, Goa KL: Nafarelin. A review of its pharmacodynamic and pharmacokinetic properties, and clinical potential in sex hormone-related conditions. Drugs. 1990 Apr;39(4):523-51. [PubMed:2140979 ]
  11. Letassy NA, Thompson DF, Britton ML, Suda RR Sr: Nafarelin acetate: a gonadotropin-releasing hormone agonist for the treatment of endometriosis. DICP. 1990 Dec;24(12):1204-9. [PubMed:2151003 ]