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enzymes (2) Show 2 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:48 UTC

Update Date

2022-03-07 02:51:34 UTC

HMDB ID

HMDB0014261

Secondary Accession Numbers

HMDB14261

Metabolite Identification

Common Name

Cetrorelix

Description

Cetrorelix, also known as cetrotide or SB 75, belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Cetrorelix is a drug which is used for the inhibition of premature lh surges in women undergoing controlled ovarian stimulation. When undergoing hormone treatment sometimes premature ovulation can occur, leading to eggs that are not ready for fertilization to be released. Due to a positive estradiol (E2) feedback at midcycle, GnRH liberation is enhanced resulting in an LH-surge. Cetrorelix is a very strong basic compound (based on its pKa). Cetrorelix competes with natural GnRH for binding to membrane receptors on pituitary cells and thus controls the release of LH and FSH in a dose-dependent manner. Cetrorelix does not allow the premature release of these eggs to occur. Cetrorelix is a synthetic decapeptide with gonadotropin-releasing hormone (GnRH) antagonistic activity. Cetrorelix was transformed by peptidases, and the (1-4) peptide was the predominant metabolite. Cetrorelix is a man-made hormone that blocks the effects of Gonadotropin Releasing Hormone (GnRH).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

[NO NAME]
  Mrv0541 04221219592D          
Created with ChemWriter - http://chemwriter.com
102107  0  0  1  0            999 V2000
    2.6200   -4.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3275   -3.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9127   -3.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3275   -3.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HMDB0014261
     RDKit          3D
Cetrorelix
194199  0  0  0  0  0  0  0  0999 V2000
   -0.8362    5.3744   10.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3432    4.4586    9.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3393    3.4175   10.3484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4801    4.5173    8.5238 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0943    3.4779    7.6514 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4174    3.8882    7.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6372    5.0726    6.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7759    5.0247    4.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0128    6.1905    4.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1259    7.4167    4.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3578    8.5683    4.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4656    9.8151    4.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3339    9.8975    6.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0996    8.7269    6.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924    7.4852    6.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7563    6.3411    6.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8649    2.8099    6.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0621    2.6033    7.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5917    2.3550    5.5015 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3899    1.6786    4.5414 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6959    0.3805    4.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6844    0.6190    3.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6460    0.4358    4.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9835    0.6653    4.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3995    1.0975    3.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1201    1.4019    3.0323 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5162    1.2915    2.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1657    1.0462    2.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1896    2.3395    3.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7924    3.4027    3.7976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3633    1.8279    2.2193 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1957    2.3730    1.2327 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.4213    0.1811    0.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7736    0.0943    0.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3247   -1.1123    1.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5467   -2.2271    1.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2045   -2.1282    1.4145 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6562   -0.9703    1.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4762    3.3367    0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
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 86178  1  0
 87179  1  0
 87180  1  0
 91181  1  0
 91182  1  0
 92183  1  0
 92184  1  0
 93185  1  0
 93186  1  0
 94187  1  1
 97188  1  0
 98189  1  1
 99190  1  0
 99191  1  0
 99192  1  0
101193  1  0
101194  1  0
M  END

[NO NAME]
  Mrv0541 04221219592D          
Created with ChemWriter - http://chemwriter.com
102107  0  0  1  0            999 V2000
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101100  2  0  0  0  0
102100  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014261

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C[C@H](NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@@H](CC1=CN=CC=C1)NC(=O)[C@@H](CC1=CC=C(Cl)C=C1)NC(=O)[C@@H](CC1=CC2=CC=CC=C2C=C1)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C70H92ClN17O14/c1-39(2)31-52(61(94)82-51(15-9-28-77-69(73)74)68(101)88-30-10-16-58(88)67(100)79-40(3)59(72)92)83-60(93)50(14-8-29-78-70(75)102)81-63(96)54(34-43-20-25-49(91)26-21-43)86-66(99)57(38-89)87-65(98)56(36-45-11-7-27-76-37-45)85-64(97)55(33-42-18-23-48(71)24-19-42)84-62(95)53(80-41(4)90)35-44-17-22-46-12-5-6-13-47(46)32-44/h5-7,11-13,17-27,32,37,39-40,50-58,89,91H,8-10,14-16,28-31,33-36,38H2,1-4H3,(H2,72,92)(H,79,100)(H,80,90)(H,81,96)(H,82,94)(H,83,93)(H,84,95)(H,85,97)(H,86,99)(H,87,98)(H4,73,74,77)(H3,75,78,102)/t40-,50-,51+,52+,53-,54+,55-,56-,57+,58+/m1/s1

> <INCHI_KEY>
SBNPWPIBESPSIF-MHWMIDJBSA-N

> <FORMULA>
C70H92ClN17O14

> <MOLECULAR_WEIGHT>
1431.038

> <EXACT_MASS>
1429.669818444

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
148.0903995678307

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(2S)-5-carbamimidamido-1-[(2S)-2-{[(1R)-1-carbamoylethyl]carbamoyl}pyrrolidin-1-yl]-1-oxopentan-2-yl]-2-[(2R)-5-(carbamoylamino)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2R)-3-(4-chlorophenyl)-2-[(2R)-2-acetamido-3-(naphthalen-2-yl)propanamido]propanamido]-3-(pyridin-3-yl)propanamido]-3-hydroxypropanamido]-3-(4-hydroxyphenyl)propanamido]pentanamido]-4-methylpentanamide

> <ALOGPS_LOGP>
1.33

> <JCHEM_LOGP>
-1.7055381771284417

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.590298082972675

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.49145482134492

> <JCHEM_PKA_STRONGEST_BASIC>
11.109391789497042

> <JCHEM_POLAR_SURFACE_AREA>
495.66999999999985

> <JCHEM_REFRACTIVITY>
384.1588000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cetrorelix

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014261
     RDKit          3D
Cetrorelix
194199  0  0  0  0  0  0  0  0999 V2000
   -0.8362    5.3744   10.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3432    4.4586    9.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3393    3.4175   10.3484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4801    4.5173    8.5238 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0943    3.4779    7.6514 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4174    3.8882    7.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6372    5.0726    6.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7759    5.0247    4.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0128    6.1905    4.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1259    7.4167    4.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3578    8.5683    4.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4656    9.8151    4.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3339    9.8975    6.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0996    8.7269    6.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924    7.4852    6.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
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 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 54 56  1  0
 56 57  2  0
 49 58  1  0
 58 59  2  0
 58 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 66 68  2  0
 61 69  1  0
 69 70  2  0
 69 71  1  0
 71 72  1  0
 72 73  1  0
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 74 75  1  0
 74 76  1  0
 72 77  1  0
 77 78  2  0
 77 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  2  3
 85 87  1  0
 80 88  1  0
 88 89  2  0
 88 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  2  0
 95 97  1  0
 97 98  1  0
 98 99  1  0
 98100  1  0
100101  1  0
100102  2  0
 16  7  1  0
 28 22  1  0
 39 34  1  0
 57 51  1  0
 94 90  1  0
 15 10  1  0
  1103  1  0
  1104  1  0
  1105  1  0
  4106  1  0
  5107  1  1
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  6109  1  0
  8110  1  0
  9111  1  0
 11112  1  0
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 21120  1  0
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 50141  1  0
 52142  1  0
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 57146  1  0
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 63151  1  0
 63152  1  0
 64153  1  0
 64154  1  0
 65155  1  0
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 82173  1  0
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 83176  1  0
 84177  1  0
 86178  1  0
 87179  1  0
 87180  1  0
 91181  1  0
 91182  1  0
 92183  1  0
 92184  1  0
 93185  1  0
 93186  1  0
 94187  1  1
 97188  1  0
 98189  1  1
 99190  1  0
 99191  1  0
 99192  1  0
101193  1  0
101194  1  0
M  END

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  C   UNK     0       4.891  -8.231   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.211  -7.438   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.570  -7.438   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.211  -5.854   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.570  -5.854   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.891  -5.061   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.891  -9.683   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.211 -10.476   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.532  -8.231   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.532  -9.683   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.532 -12.721   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       7.532 -14.305   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       6.211 -11.928   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      10.173 -12.721   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       8.852 -11.928   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.626 -11.928   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.814 -12.721   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      12.814 -14.305   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      11.626 -10.476   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.814  -9.683   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      14.135 -11.928   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      14.135 -10.476   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.814  -8.231   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.135  -7.438   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.587  -9.683   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.587  -8.231   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.587 -12.721   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.587 -14.305   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.776 -11.928   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      18.096 -12.721   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      16.776 -15.098   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.096 -14.305   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.776 -16.550   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      18.096 -17.342   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      19.549 -15.098   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      19.549 -16.550   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      19.549 -11.928   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      20.737 -12.721   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      20.737 -14.305   0.000  0.00  0.00           O+0
HETATM   40  N   UNK     0      22.058 -11.928   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      23.379 -12.721   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      23.379 -14.305   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      24.831 -11.928   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      26.020 -12.721   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      24.831 -15.098   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       8.852 -10.476   0.000  0.00  0.00           O+0
HETATM   47 Cl   UNK     0      16.776  -7.438   0.000  0.00  0.00          Cl+0
HETATM   48  O   UNK     0      16.776 -10.476   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      19.549 -10.476   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      20.737  -9.683   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      24.831 -10.476   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      27.472 -15.098   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      27.472 -16.550   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      26.020 -14.305   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      26.020 -17.342   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      24.831 -16.550   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      28.793 -17.342   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      27.472 -11.928   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      28.793 -12.721   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      28.793 -14.305   0.000  0.00  0.00           O+0
HETATM   61  N   UNK     0      30.113 -11.928   0.000  0.00  0.00           N+0
HETATM   62  C   UNK     0      31.434 -12.721   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      31.434 -14.305   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      32.754 -11.928   0.000  0.00  0.00           C+0
HETATM   65  N   UNK     0      34.075 -12.721   0.000  0.00  0.00           N+0
HETATM   66  C   UNK     0      35.396 -11.928   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      36.716 -12.721   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      36.716 -14.305   0.000  0.00  0.00           O+0
HETATM   69  N   UNK     0      38.037 -11.928   0.000  0.00  0.00           N+0
HETATM   70  O   UNK     0      37.905 -15.230   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      39.225 -14.437   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      32.754 -15.098   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      27.472 -10.476   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      28.793  -9.683   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      28.793  -8.231   0.000  0.00  0.00           C+0
HETATM   76  N   UNK     0      30.113  -7.438   0.000  0.00  0.00           N+0
HETATM   77  C   UNK     0      30.113  -5.854   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      28.793  -5.061   0.000  0.00  0.00           O+0
HETATM   79  N   UNK     0      31.434  -5.061   0.000  0.00  0.00           N+0
HETATM   80  O   UNK     0      32.754 -10.476   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0      35.396 -10.476   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      36.716  -9.683   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      36.716  -8.231   0.000  0.00  0.00           C+0
HETATM   84  N   UNK     0      38.037  -7.438   0.000  0.00  0.00           N+0
HETATM   85  C   UNK     0      38.037  -5.854   0.000  0.00  0.00           C+0
HETATM   86  N   UNK     0      36.716  -5.061   0.000  0.00  0.00           N+0
HETATM   87  N   UNK     0      39.357  -5.061   0.000  0.00  0.00           N+0
HETATM   88  C   UNK     0      39.225 -12.853   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      38.433 -10.476   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      40.414 -11.928   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      40.017 -10.476   0.000  0.00  0.00           C+0
HETATM   92  N   UNK     0      40.546 -15.230   0.000  0.00  0.00           N+0
HETATM   93  C   UNK     0      40.546 -16.682   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      41.866 -17.475   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      39.225 -17.475   0.000  0.00  0.00           C+0
HETATM   96  O   UNK     0      43.187 -16.682   0.000  0.00  0.00           O+0
HETATM   97  N   UNK     0      41.866 -19.059   0.000  0.00  0.00           N+0
HETATM   98  C   UNK     0      32.754 -16.550   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0      34.075 -14.305   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0       8.852 -15.098   0.000  0.00  0.00           C+0
HETATM  101  O   UNK     0       8.852 -16.550   0.000  0.00  0.00           O+0
HETATM  102  C   UNK     0      10.173 -14.305   0.000  0.00  0.00           C+0
CONECT    1    3    7    2                                                  
CONECT    2    1    4    9                                                  
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    6                                                       
CONECT    6    4    5                                                       
CONECT    7    1    8                                                       
CONECT    8    7   13   10                                                  
CONECT    9    2   10                                                       
CONECT   10    8    9                                                       
CONECT   11   13   15   12                                                  
CONECT   12   11  100                                                       
CONECT   13    8   11                                                       
CONECT   14   15   16                                                       
CONECT   15   11   14   46                                                  
CONECT   16   14   19   17                                                  
CONECT   17   16   21   18                                                  
CONECT   18   17                                                            
CONECT   19   16   20                                                       
CONECT   20   19   23   22                                                  
CONECT   21   17   27                                                       
CONECT   22   20   25                                                       
CONECT   23   20   24                                                       
CONECT   24   23   26                                                       
CONECT   25   22   26                                                       
CONECT   26   24   25   47                                                  
CONECT   27   21   29   28                                                  
CONECT   28   27   31                                                       
CONECT   29   27   30   48                                                  
CONECT   30   29   37                                                       
CONECT   31   28   33   32                                                  
CONECT   32   31   35                                                       
CONECT   33   31   34                                                       
CONECT   34   33   36                                                       
CONECT   35   32   36                                                       
CONECT   36   34   35                                                       
CONECT   37   30   38   49                                                  
CONECT   38   37   40   39                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   43   42                                                  
CONECT   42   41   45                                                       
CONECT   43   41   44   51                                                  
CONECT   44   43   58                                                       
CONECT   45   42   56   54                                                  
CONECT   46   15                                                            
CONECT   47   26                                                            
CONECT   48   29                                                            
CONECT   49   37   50                                                       
CONECT   50   49                                                            
CONECT   51   43                                                            
CONECT   52   54   53                                                       
CONECT   53   52   55   57                                                  
CONECT   54   45   52                                                       
CONECT   55   53   56                                                       
CONECT   56   45   55                                                       
CONECT   57   53                                                            
CONECT   58   44   59   73                                                  
CONECT   59   58   61   60                                                  
CONECT   60   59                                                            
CONECT   61   59   62                                                       
CONECT   62   61   64   63                                                  
CONECT   63   62   72                                                       
CONECT   64   62   65   80                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67   81                                                  
CONECT   67   66   69   68                                                  
CONECT   68   67                                                            
CONECT   69   67   88   89                                                  
CONECT   70   71                                                            
CONECT   71   70   88   92                                                  
CONECT   72   63   98   99                                                  
CONECT   73   58   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74   76                                                       
CONECT   76   75   77                                                       
CONECT   77   76   78   79                                                  
CONECT   78   77                                                            
CONECT   79   77                                                            
CONECT   80   64                                                            
CONECT   81   66   82                                                       
CONECT   82   81   83                                                       
CONECT   83   82   84                                                       
CONECT   84   83   85                                                       
CONECT   85   84   86   87                                                  
CONECT   86   85                                                            
CONECT   87   85                                                            
CONECT   88   69   71   90                                                  
CONECT   89   69   91                                                       
CONECT   90   88   91                                                       
CONECT   91   89   90                                                       
CONECT   92   71   93                                                       
CONECT   93   92   94   95                                                  
CONECT   94   93   96   97                                                  
CONECT   95   93                                                            
CONECT   96   94                                                            
CONECT   97   94                                                            
CONECT   98   72                                                            
CONECT   99   72                                                            
CONECT  100   12  101  102                                                  
CONECT  101  100                                                            
CONECT  102  100                                                            
MASTER        0    0    0    0    0    0    0    0  102    0  214    0
END

COMPND    HMDB0014261
HETATM    1  C1  UNL     1      -0.836   5.374  10.950  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.343   4.459   9.923  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.339   3.417  10.348  1.00  0.00           O  
HETATM    4  N1  UNL     1      -0.480   4.517   8.524  1.00  0.00           N  
HETATM    5  C3  UNL     1       0.094   3.478   7.651  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.417   3.888   7.171  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.637   5.073   6.361  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.776   5.025   4.965  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.013   6.191   4.256  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.126   7.417   4.823  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.358   8.568   4.102  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.466   9.815   4.695  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.334   9.898   6.067  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.100   8.727   6.780  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.992   7.485   6.209  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.756   6.341   6.928  1.00  0.00           C  
HETATM   17  C15 UNL     1      -0.865   2.810   6.785  1.00  0.00           C  
HETATM   18  O2  UNL     1      -2.062   2.603   7.204  1.00  0.00           O  
HETATM   19  N2  UNL     1      -0.592   2.355   5.501  1.00  0.00           N  
HETATM   20  C16 UNL     1      -1.390   1.679   4.541  1.00  0.00           C  
HETATM   21  C17 UNL     1      -0.696   0.381   4.173  1.00  0.00           C  
HETATM   22  C18 UNL     1       0.684   0.619   3.752  1.00  0.00           C  
HETATM   23  C19 UNL     1       1.646   0.436   4.755  1.00  0.00           C  
HETATM   24  C20 UNL     1       2.984   0.665   4.568  1.00  0.00           C  
HETATM   25  C21 UNL     1       3.400   1.097   3.332  1.00  0.00           C  
HETATM   26 CL1  UNL     1       5.120   1.402   3.032  1.00  0.00          CL  
HETATM   27  C22 UNL     1       2.516   1.291   2.327  1.00  0.00           C  
HETATM   28  C23 UNL     1       1.166   1.046   2.553  1.00  0.00           C  
HETATM   29  C24 UNL     1      -2.190   2.340   3.552  1.00  0.00           C  
HETATM   30  O3  UNL     1      -2.792   3.403   3.798  1.00  0.00           O  
HETATM   31  N3  UNL     1      -2.363   1.828   2.219  1.00  0.00           N  
HETATM   32  C25 UNL     1      -3.196   2.373   1.233  1.00  0.00           C  
HETATM   33  C26 UNL     1      -3.698   1.323   0.248  1.00  0.00           C  
HETATM   34  C27 UNL     1      -4.421   0.181   0.740  1.00  0.00           C  
HETATM   35  C28 UNL     1      -5.774   0.094   0.888  1.00  0.00           C  
HETATM   36  C29 UNL     1      -6.325  -1.112   1.297  1.00  0.00           C  
HETATM   37  C30 UNL     1      -5.547  -2.227   1.561  1.00  0.00           C  
HETATM   38  N4  UNL     1      -4.204  -2.128   1.415  1.00  0.00           N  
HETATM   39  C31 UNL     1      -3.656  -0.970   1.017  1.00  0.00           C  
HETATM   40  C32 UNL     1      -2.476   3.337   0.262  1.00  0.00           C  
HETATM   41  O4  UNL     1      -1.268   3.439   0.337  1.00  0.00           O  
HETATM   42  N5  UNL     1      -3.316   3.974  -0.634  1.00  0.00           N  
HETATM   43  C33 UNL     1      -3.021   4.798  -1.779  1.00  0.00           C  
HETATM   44  C34 UNL     1      -2.988   6.249  -1.552  1.00  0.00           C  
HETATM   45  O5  UNL     1      -2.713   6.987  -2.712  1.00  0.00           O  
HETATM   46  C35 UNL     1      -1.607   4.327  -2.240  1.00  0.00           C  
HETATM   47  O6  UNL     1      -0.647   4.937  -1.766  1.00  0.00           O  
HETATM   48  N6  UNL     1      -1.526   3.255  -3.108  1.00  0.00           N  
HETATM   49  C36 UNL     1      -0.505   2.522  -3.728  1.00  0.00           C  
HETATM   50  C37 UNL     1       0.680   2.013  -2.957  1.00  0.00           C  
HETATM   51  C38 UNL     1       1.521   3.053  -2.350  1.00  0.00           C  
HETATM   52  C39 UNL     1       1.670   3.198  -1.010  1.00  0.00           C  
HETATM   53  C40 UNL     1       2.423   4.252  -0.471  1.00  0.00           C  
HETATM   54  C41 UNL     1       3.021   5.159  -1.290  1.00  0.00           C  
HETATM   55  O7  UNL     1       3.772   6.216  -0.770  1.00  0.00           O  
HETATM   56  C42 UNL     1       2.887   5.040  -2.662  1.00  0.00           C  
HETATM   57  C43 UNL     1       2.156   4.011  -3.172  1.00  0.00           C  
HETATM   58  C44 UNL     1      -1.010   1.495  -4.683  1.00  0.00           C  
HETATM   59  O8  UNL     1      -1.791   1.835  -5.580  1.00  0.00           O  
HETATM   60  N7  UNL     1      -0.578   0.192  -4.512  1.00  0.00           N  
HETATM   61  C45 UNL     1      -0.877  -0.977  -5.336  1.00  0.00           C  
HETATM   62  C46 UNL     1      -2.213  -1.515  -5.232  1.00  0.00           C  
HETATM   63  C47 UNL     1      -2.796  -1.997  -3.963  1.00  0.00           C  
HETATM   64  C48 UNL     1      -4.256  -2.376  -4.328  1.00  0.00           C  
HETATM   65  N8  UNL     1      -5.002  -2.781  -3.193  1.00  0.00           N  
HETATM   66  C49 UNL     1      -6.381  -3.110  -3.364  1.00  0.00           C  
HETATM   67  N9  UNL     1      -7.245  -3.515  -2.338  1.00  0.00           N  
HETATM   68  O9  UNL     1      -6.903  -3.035  -4.533  1.00  0.00           O  
HETATM   69  C50 UNL     1       0.278  -1.862  -5.280  1.00  0.00           C  
HETATM   70  O10 UNL     1       1.289  -1.416  -4.556  1.00  0.00           O  
HETATM   71  N10 UNL     1       0.495  -3.107  -5.877  1.00  0.00           N  
HETATM   72  C51 UNL     1       1.844  -3.735  -5.648  1.00  0.00           C  
HETATM   73  C52 UNL     1       2.750  -2.844  -6.400  1.00  0.00           C  
HETATM   74  C53 UNL     1       4.208  -3.049  -6.441  1.00  0.00           C  
HETATM   75  C54 UNL     1       4.740  -4.304  -7.015  1.00  0.00           C  
HETATM   76  C55 UNL     1       4.779  -1.874  -7.287  1.00  0.00           C  
HETATM   77  C56 UNL     1       2.094  -3.917  -4.213  1.00  0.00           C  
HETATM   78  O11 UNL     1       1.189  -3.606  -3.365  1.00  0.00           O  
HETATM   79  N11 UNL     1       3.300  -4.418  -3.701  1.00  0.00           N  
HETATM   80  C57 UNL     1       3.544  -4.555  -2.216  1.00  0.00           C  
HETATM   81  C58 UNL     1       4.308  -5.862  -2.171  1.00  0.00           C  
HETATM   82  C59 UNL     1       4.880  -6.247  -0.901  1.00  0.00           C  
HETATM   83  C60 UNL     1       4.112  -6.372   0.343  1.00  0.00           C  
HETATM   84  N12 UNL     1       5.099  -6.859   1.354  1.00  0.00           N  
HETATM   85  C61 UNL     1       4.791  -6.999   2.727  1.00  0.00           C  
HETATM   86  N13 UNL     1       5.625  -6.508   3.572  1.00  0.00           N  
HETATM   87  N14 UNL     1       3.627  -7.644   3.215  1.00  0.00           N  
HETATM   88  C62 UNL     1       4.419  -3.455  -1.847  1.00  0.00           C  
HETATM   89  O12 UNL     1       5.498  -3.460  -2.576  1.00  0.00           O  
HETATM   90  N15 UNL     1       4.240  -2.452  -0.871  1.00  0.00           N  
HETATM   91  C63 UNL     1       5.402  -1.551  -0.560  1.00  0.00           C  
HETATM   92  C64 UNL     1       4.731  -0.192  -0.824  1.00  0.00           C  
HETATM   93  C65 UNL     1       3.256  -0.462  -0.877  1.00  0.00           C  
HETATM   94  C66 UNL     1       3.257  -1.825  -0.095  1.00  0.00           C  
HETATM   95  C67 UNL     1       1.961  -2.210   0.260  1.00  0.00           C  
HETATM   96  O13 UNL     1       1.073  -1.268   0.382  1.00  0.00           O  
HETATM   97  N16 UNL     1       1.466  -3.508   0.517  1.00  0.00           N  
HETATM   98  C68 UNL     1       0.026  -3.648   0.904  1.00  0.00           C  
HETATM   99  C69 UNL     1       0.024  -4.097   2.350  1.00  0.00           C  
HETATM  100  C70 UNL     1      -0.566  -4.677   0.069  1.00  0.00           C  
HETATM  101  N17 UNL     1      -1.952  -4.999   0.227  1.00  0.00           N  
HETATM  102  O14 UNL     1       0.100  -5.294  -0.790  1.00  0.00           O  
HETATM  103  H1  UNL     1      -0.961   6.395  10.568  1.00  0.00           H  
HETATM  104  H2  UNL     1      -1.750   4.969  11.478  1.00  0.00           H  
HETATM  105  H3  UNL     1      -0.070   5.423  11.800  1.00  0.00           H  
HETATM  106  H4  UNL     1      -0.980   5.287   8.049  1.00  0.00           H  
HETATM  107  H5  UNL     1       0.395   2.659   8.483  1.00  0.00           H  
HETATM  108  H6  UNL     1       1.908   3.014   6.630  1.00  0.00           H  
HETATM  109  H7  UNL     1       2.136   4.005   8.064  1.00  0.00           H  
HETATM  110  H8  UNL     1       1.728   4.087   4.439  1.00  0.00           H  
HETATM  111  H9  UNL     1       2.122   6.126   3.157  1.00  0.00           H  
HETATM  112  H10 UNL     1       2.447   8.471   3.033  1.00  0.00           H  
HETATM  113  H11 UNL     1       2.649  10.732   4.107  1.00  0.00           H  
HETATM  114  H12 UNL     1       2.411  10.851   6.560  1.00  0.00           H  
HETATM  115  H13 UNL     1       1.990   8.775   7.864  1.00  0.00           H  
HETATM  116  H14 UNL     1       1.656   6.425   8.018  1.00  0.00           H  
HETATM  117  H15 UNL     1       0.454   2.546   5.224  1.00  0.00           H  
HETATM  118  H16 UNL     1      -2.255   1.249   5.262  1.00  0.00           H  
HETATM  119  H17 UNL     1      -1.267  -0.210   3.470  1.00  0.00           H  
HETATM  120  H18 UNL     1      -0.682  -0.234   5.113  1.00  0.00           H  
HETATM  121  H19 UNL     1       1.374   0.098   5.762  1.00  0.00           H  
HETATM  122  H20 UNL     1       3.705   0.515   5.348  1.00  0.00           H  
HETATM  123  H21 UNL     1       2.826   1.646   1.352  1.00  0.00           H  
HETATM  124  H22 UNL     1       0.481   1.213   1.733  1.00  0.00           H  
HETATM  125  H23 UNL     1      -1.817   0.964   1.984  1.00  0.00           H  
HETATM  126  H24 UNL     1      -4.006   2.963   1.614  1.00  0.00           H  
HETATM  127  H25 UNL     1      -4.426   1.888  -0.425  1.00  0.00           H  
HETATM  128  H26 UNL     1      -2.879   1.068  -0.477  1.00  0.00           H  
HETATM  129  H27 UNL     1      -6.452   0.924   0.699  1.00  0.00           H  
HETATM  130  H28 UNL     1      -7.422  -1.164   1.413  1.00  0.00           H  
HETATM  131  H29 UNL     1      -5.952  -3.178   1.879  1.00  0.00           H  
HETATM  132  H30 UNL     1      -2.578  -0.994   0.919  1.00  0.00           H  
HETATM  133  H31 UNL     1      -4.389   3.882  -0.497  1.00  0.00           H  
HETATM  134  H32 UNL     1      -3.631   4.499  -2.624  1.00  0.00           H  
HETATM  135  H33 UNL     1      -2.129   6.495  -0.870  1.00  0.00           H  
HETATM  136  H34 UNL     1      -3.895   6.679  -1.095  1.00  0.00           H  
HETATM  137  H35 UNL     1      -2.168   6.433  -3.314  1.00  0.00           H  
HETATM  138  H36 UNL     1      -2.558   2.862  -3.361  1.00  0.00           H  
HETATM  139  H37 UNL     1       0.033   3.350  -4.400  1.00  0.00           H  
HETATM  140  H38 UNL     1       0.391   1.245  -2.222  1.00  0.00           H  
HETATM  141  H39 UNL     1       1.355   1.461  -3.679  1.00  0.00           H  
HETATM  142  H40 UNL     1       1.238   2.515  -0.300  1.00  0.00           H  
HETATM  143  H41 UNL     1       2.542   4.366   0.601  1.00  0.00           H  
HETATM  144  H42 UNL     1       3.870   6.309   0.217  1.00  0.00           H  
HETATM  145  H43 UNL     1       3.386   5.793  -3.274  1.00  0.00           H  
HETATM  146  H44 UNL     1       2.046   3.909  -4.240  1.00  0.00           H  
HETATM  147  H45 UNL     1       0.046  -0.049  -3.696  1.00  0.00           H  
HETATM  148  H46 UNL     1      -0.858  -0.496  -6.406  1.00  0.00           H  
HETATM  149  H47 UNL     1      -2.995  -0.813  -5.686  1.00  0.00           H  
HETATM  150  H48 UNL     1      -2.287  -2.392  -5.962  1.00  0.00           H  
HETATM  151  H49 UNL     1      -2.915  -1.199  -3.197  1.00  0.00           H  
HETATM  152  H50 UNL     1      -2.389  -2.950  -3.565  1.00  0.00           H  
HETATM  153  H51 UNL     1      -4.197  -3.165  -5.122  1.00  0.00           H  
HETATM  154  H52 UNL     1      -4.724  -1.498  -4.798  1.00  0.00           H  
HETATM  155  H53 UNL     1      -4.590  -2.849  -2.245  1.00  0.00           H  
HETATM  156  H54 UNL     1      -8.111  -4.050  -2.538  1.00  0.00           H  
HETATM  157  H55 UNL     1      -7.018  -3.280  -1.355  1.00  0.00           H  
HETATM  158  H56 UNL     1      -0.213  -3.574  -6.440  1.00  0.00           H  
HETATM  159  H57 UNL     1       1.804  -4.758  -6.094  1.00  0.00           H  
HETATM  160  H58 UNL     1       2.428  -3.008  -7.518  1.00  0.00           H  
HETATM  161  H59 UNL     1       2.566  -1.757  -6.257  1.00  0.00           H  
HETATM  162  H60 UNL     1       4.674  -2.891  -5.425  1.00  0.00           H  
HETATM  163  H61 UNL     1       5.463  -4.121  -7.857  1.00  0.00           H  
HETATM  164  H62 UNL     1       3.973  -5.058  -7.275  1.00  0.00           H  
HETATM  165  H63 UNL     1       5.377  -4.816  -6.244  1.00  0.00           H  
HETATM  166  H64 UNL     1       3.957  -1.246  -7.675  1.00  0.00           H  
HETATM  167  H65 UNL     1       5.316  -2.259  -8.154  1.00  0.00           H  
HETATM  168  H66 UNL     1       5.441  -1.240  -6.661  1.00  0.00           H  
HETATM  169  H67 UNL     1       4.100  -4.736  -4.262  1.00  0.00           H  
HETATM  170  H68 UNL     1       2.611  -4.633  -1.707  1.00  0.00           H  
HETATM  171  H69 UNL     1       5.084  -5.870  -2.995  1.00  0.00           H  
HETATM  172  H70 UNL     1       3.553  -6.640  -2.515  1.00  0.00           H  
HETATM  173  H71 UNL     1       5.411  -7.289  -1.016  1.00  0.00           H  
HETATM  174  H72 UNL     1       5.808  -5.624  -0.630  1.00  0.00           H  
HETATM  175  H73 UNL     1       3.924  -5.321   0.725  1.00  0.00           H  
HETATM  176  H74 UNL     1       3.192  -6.922   0.353  1.00  0.00           H  
HETATM  177  H75 UNL     1       6.075  -7.125   1.078  1.00  0.00           H  
HETATM  178  H76 UNL     1       5.507  -6.552   4.592  1.00  0.00           H  
HETATM  179  H77 UNL     1       2.790  -7.103   3.507  1.00  0.00           H  
HETATM  180  H78 UNL     1       3.599  -8.676   3.288  1.00  0.00           H  
HETATM  181  H79 UNL     1       5.660  -1.648   0.519  1.00  0.00           H  
HETATM  182  H80 UNL     1       6.252  -1.740  -1.194  1.00  0.00           H  
HETATM  183  H81 UNL     1       5.125   0.223  -1.754  1.00  0.00           H  
HETATM  184  H82 UNL     1       4.901   0.489   0.048  1.00  0.00           H  
HETATM  185  H83 UNL     1       2.590   0.249  -0.450  1.00  0.00           H  
HETATM  186  H84 UNL     1       2.960  -0.786  -1.913  1.00  0.00           H  
HETATM  187  H85 UNL     1       3.800  -1.474   0.876  1.00  0.00           H  
HETATM  188  H86 UNL     1       1.995  -4.383   0.471  1.00  0.00           H  
HETATM  189  H87 UNL     1      -0.471  -2.673   0.839  1.00  0.00           H  
HETATM  190  H88 UNL     1       1.040  -4.439   2.643  1.00  0.00           H  
HETATM  191  H89 UNL     1      -0.145  -3.180   2.987  1.00  0.00           H  
HETATM  192  H90 UNL     1      -0.754  -4.843   2.581  1.00  0.00           H  
HETATM  193  H91 UNL     1      -2.607  -4.597  -0.459  1.00  0.00           H  
HETATM  194  H92 UNL     1      -2.309  -5.617   0.992  1.00  0.00           H  
CONECT    1    2  103  104  105
CONECT    2    3    3    4
CONECT    4    5  106
CONECT    5    6   17  107
CONECT    6    7  108  109
CONECT    7    8    8   16
CONECT    8    9  110
CONECT    9   10   10  111
CONECT   10   11   15
CONECT   11   12   12  112
CONECT   12   13  113
CONECT   13   14   14  114
CONECT   14   15  115
CONECT   15   16   16
CONECT   16  116
CONECT   17   18   18   19
CONECT   19   20  117
CONECT   20   21   29  118
CONECT   21   22  119  120
CONECT   22   23   23   28
CONECT   23   24  121
CONECT   24   25   25  122
CONECT   25   26   27
CONECT   27   28   28  123
CONECT   28  124
CONECT   29   30   30   31
CONECT   31   32  125
CONECT   32   33   40  126
CONECT   33   34  127  128
CONECT   34   35   35   39
CONECT   35   36  129
CONECT   36   37   37  130
CONECT   37   38  131
CONECT   38   39   39
CONECT   39  132
CONECT   40   41   41   42
CONECT   42   43  133
CONECT   43   44   46  134
CONECT   44   45  135  136
CONECT   45  137
CONECT   46   47   47   48
CONECT   48   49  138
CONECT   49   50   58  139
CONECT   50   51  140  141
CONECT   51   52   52   57
CONECT   52   53  142
CONECT   53   54   54  143
CONECT   54   55   56
CONECT   55  144
CONECT   56   57   57  145
CONECT   57  146
CONECT   58   59   59   60
CONECT   60   61  147
CONECT   61   62   69  148
CONECT   62   63  149  150
CONECT   63   64  151  152
CONECT   64   65  153  154
CONECT   65   66  155
CONECT   66   67   68   68
CONECT   67  156  157
CONECT   69   70   70   71
CONECT   71   72  158
CONECT   72   73   77  159
CONECT   73   74  160  161
CONECT   74   75   76  162
CONECT   75  163  164  165
CONECT   76  166  167  168
CONECT   77   78   78   79
CONECT   79   80  169
CONECT   80   81   88  170
CONECT   81   82  171  172
CONECT   82   83  173  174
CONECT   83   84  175  176
CONECT   84   85  177
CONECT   85   86   86   87
CONECT   86  178
CONECT   87  179  180
CONECT   88   89   89   90
CONECT   90   91   94
CONECT   91   92  181  182
CONECT   92   93  183  184
CONECT   93   94  185  186
CONECT   94   95  187
CONECT   95   96   96   97
CONECT   97   98  188
CONECT   98   99  100  189
CONECT   99  190  191  192
CONECT  100  101  102  102
CONECT  101  193  194
END

HMDB0014261
     RDKit          3D
Cetrorelix
194199  0  0  0  0  0  0  0  0999 V2000
   -0.8362    5.3744   10.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3432    4.4586    9.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3393    3.4175   10.3484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4801    4.5173    8.5238 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0943    3.4779    7.6514 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4174    3.8882    7.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6372    5.0726    6.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7759    5.0247    4.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0128    6.1905    4.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1259    7.4167    4.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3578    8.5683    4.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4656    9.8151    4.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3339    9.8975    6.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0996    8.7269    6.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924    7.4852    6.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7563    6.3411    6.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
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101193  1  0
101194  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Cetrorelixum	ChEBI
Cetrotide	Kegg
SB 75	HMDB
SB-75	HMDB
N-Acetyl-1-(3-(2-naphthyl)alanine)-2-(4-chlorophenylalanine)-3-(3-(3-pyridyl)alanine)-6-citrulline-10-alanine-LHRH	HMDB
Cetrorelix acetate	HMDB
Cetrorelix pamoate	HMDB

Chemical Formula

C₇₀H₉₂ClN₁₇O₁₄

Average Molecular Weight

1431.038

Monoisotopic Molecular Weight

1429.669818444

IUPAC Name

(2S)-N-[(2S)-5-carbamimidamido-1-[(2S)-2-{[(1R)-1-carbamoylethyl]carbamoyl}pyrrolidin-1-yl]-1-oxopentan-2-yl]-2-[(2R)-5-(carbamoylamino)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2R)-3-(4-chlorophenyl)-2-[(2R)-2-acetamido-3-(naphthalen-2-yl)propanamido]propanamido]-3-(pyridin-3-yl)propanamido]-3-hydroxypropanamido]-3-(4-hydroxyphenyl)propanamido]pentanamido]-4-methylpentanamide

Traditional Name

cetrorelix

CAS Registry Number

120287-85-6

SMILES

CC(C)C[C@H](NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@@H](CC1=CN=CC=C1)NC(=O)[C@@H](CC1=CC=C(Cl)C=C1)NC(=O)[C@@H](CC1=CC2=CC=CC=C2C=C1)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O

InChI Identifier

InChI=1S/C70H92ClN17O14/c1-39(2)31-52(61(94)82-51(15-9-28-77-69(73)74)68(101)88-30-10-16-58(88)67(100)79-40(3)59(72)92)83-60(93)50(14-8-29-78-70(75)102)81-63(96)54(34-43-20-25-49(91)26-21-43)86-66(99)57(38-89)87-65(98)56(36-45-11-7-27-76-37-45)85-64(97)55(33-42-18-23-48(71)24-19-42)84-62(95)53(80-41(4)90)35-44-17-22-46-12-5-6-13-47(46)32-44/h5-7,11-13,17-27,32,37,39-40,50-58,89,91H,8-10,14-16,28-31,33-36,38H2,1-4H3,(H2,72,92)(H,79,100)(H,80,90)(H,81,96)(H,82,94)(H,83,93)(H,84,95)(H,85,97)(H,86,99)(H,87,98)(H4,73,74,77)(H3,75,78,102)/t40-,50-,51+,52+,53-,54+,55-,56-,57+,58+/m1/s1

InChI Key

SBNPWPIBESPSIF-MHWMIDJBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.

Kingdom

Organic compounds

Super Class

Organic Polymers

Class

Polypeptides

Sub Class

Not Available

Direct Parent

Polypeptides

Alternative Parents

Substituents

Polypeptide
Alpha peptide
Tyrosine or derivatives
Phenylalanine or derivatives
Leucine or derivatives
Proline or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Serine or derivatives
Alanine or derivatives
Naphthalene
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Chlorobenzene
Halobenzene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Aryl halide
Fatty amide
Aryl chloride
Pyridine
N-acyl-amine
Monocyclic benzene moiety
Fatty acyl
Tertiary carboxylic acid amide
Pyrrolidine
Heteroaromatic compound
Acetamide
Carboxamide group
Urea
Guanidine
Secondary carboxylic acid amide
Primary carboxylic acid amide
Carbonic acid derivative
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboximidamide
Organochloride
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Alcohol
Carbonyl group
Imine
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organohalogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

oligopeptide (CHEBI:59224 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.0069 g/L	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0069 g/L	ALOGPS
logP	1.33	ALOGPS
logP	-1.7	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	9.49	ChemAxon
pKa (Strongest Basic)	11.11	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	495.67 Å²	ChemAxon
Rotatable Bond Count	38	ChemAxon
Refractivity	384.16 m³·mol⁻¹	ChemAxon
Polarizability	148.09 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	365.074	30932474
DeepCCS	[M-H]-	363.366	30932474
DeepCCS	[M-2H]-	397.398	30932474
DeepCCS	[M+Na]+	371.231	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cetrorelix 10V, Positive-QTOF	splash10-03du-5119702200-713925e521f82910ba30	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cetrorelix 20V, Positive-QTOF	splash10-01p6-9247614220-9f57159f8b39e33cb6f4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cetrorelix 40V, Positive-QTOF	splash10-03du-9244111100-c5289fceb123c9db71ea	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cetrorelix 10V, Negative-QTOF	splash10-03y0-2009300000-fdcb67df57c3c50e2b4d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cetrorelix 20V, Negative-QTOF	splash10-0cdl-5109300001-d9e1a7fe30de34be3f74	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cetrorelix 40V, Negative-QTOF	splash10-052f-9011010111-f8b524a667f58a9d9b4e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cetrorelix 10V, Negative-QTOF	splash10-004i-2016915000-1a4cf2b7028e88b02ae0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cetrorelix 20V, Negative-QTOF	splash10-0296-5109610101-a9f98cc0eb4083fc6986	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cetrorelix 40V, Negative-QTOF	splash10-0006-9633110201-bbc7753fab5fde409e50	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cetrorelix 10V, Positive-QTOF	splash10-03l0-0207910010-10cc81c2d8dfc0daaafe	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cetrorelix 20V, Positive-QTOF	splash10-01ow-9544543364-67bc4a9477b67e8e3186	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cetrorelix 40V, Positive-QTOF	splash10-0f6y-5692060120-1673f665533503b2e3d4	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00050	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00050	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00050

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10482082

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Cetrorelix

METLIN ID

Not Available

PubChem Compound

25074887

PDB ID

Not Available

ChEBI ID

59224

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not 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

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 ]
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 ]
Ascoli M, Fanelli F, Segaloff DL: The lutropin/choriogonadotropin receptor, a 2002 perspective. Endocr Rev. 2002 Apr;23(2):141-74. [PubMed:11943741 ]

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

Volker P, Grundker C, Schmidt O, Schulz KD, Emons G: Expression of receptors for luteinizing hormone-releasing hormone in human ovarian and endometrial cancers: frequency, autoregulation, and correlation with direct antiproliferative activity of luteinizing hormone-releasing hormone analogues. Am J Obstet Gynecol. 2002 Feb;186(2):171-9. [PubMed:11854630 ]
Zapatero-Caballero H, Sanchez-Franco F, Guerra-Perez N, Fernandez-Mendez C, Fernandez-Vazquez G: Gonadotropin-releasing hormone receptor gene expression during pubertal development of male rats. Biol Reprod. 2003 May;68(5):1764-70. Epub 2002 Dec 11. [PubMed:12606421 ]
Zapatero-Caballero H, Sanchez-Franco F, Fernandez-Mendez C, Garcia-San Frutos M, Botella-Cubells LM, Fernandez-Vazquez G: Gonadotropin-releasing hormone receptor gene expression during pubertal development of female rats. Biol Reprod. 2004 Feb;70(2):348-55. Epub 2003 Oct 15. [PubMed:14561652 ]
Roth C, Hegemann F, Hildebrandt J, Balzer I, Witt A, Wuttke W, Jarry H: Pituitary and gonadal effects of GnRH (gonadotropin releasing hormone) analogues in two peripubertal female rat models. Pediatr Res. 2004 Jan;55(1):126-33. Epub 2003 Nov 6. [PubMed:14605254 ]
Castellon E, Clementi M, Hitschfeld C, Sanchez C, Benitez D, Saenz L, Contreras H, Huidobro C: Effect of leuprolide and cetrorelix on cell growth, apoptosis, and GnRH receptor expression in primary cell cultures from human prostate carcinoma. Cancer Invest. 2006 Apr-May;24(3):261-8. [PubMed:16809153 ]
Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]

Showing metabocard for Cetrorelix (HMDB0014261)

MOL for HMDB0014261 (Cetrorelix)

3D MOL for HMDB0014261 (Cetrorelix)

3D SDF for HMDB0014261 (Cetrorelix)

3D-SDF for HMDB0014261 (Cetrorelix)

PDB for HMDB0014261 (Cetrorelix)

3D PDB for HMDB0014261 (Cetrorelix)

SMILES for HMDB0014261 (Cetrorelix)

INCHI for HMDB0014261 (Cetrorelix)

Structure for HMDB0014261 (Cetrorelix)

3D Structure for HMDB0014261 (Cetrorelix)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra

Enzymes

References

References