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Showing metabocard for Gonadotropin releasing hormone (HMDB0012965)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2009-07-25 00:10:43 UTC
Update Date2021-09-14 15:45:54 UTC
HMDB IDHMDB0012965
Secondary Accession Numbers
  • HMDB12965
Metabolite Identification
Common NameGonadotropin releasing hormone
DescriptionGonadotropin-releasing hormone (GnRH), also known as Luteinizing-hormone releasing hormone (LHRH), is a tropic peptide hormone responsible for the release of FSH and LH from the anterior pituitary. GnRH is synthesized and released from neurons within the hypothalamus. There are differences in GNRH secretion between females and males. In males, GNRH is secreted in pulses at a constant frequency, but in females the frequency of the pulses varies during the menstrual cycle and there is a large surge of GNRH just before ovulation. Gonadotropin releasing hormone is used in the palliative treatment of advanced prostate cancer. Leuprolide is a luteinizing hormone agonist that results in suppression of testicular or follicular steroidogenesis.
Structure
Data?1582753080
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0012965 (Gonadotropin releasing hormone)


  Mrv1652303102016472D          

 86 90  0  0  1  0            999 V2000
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M  END
Download

3D MOL for HMDB0012965 (Gonadotropin releasing hormone)

HMDB0012965
     RDKit          3D
Gonadotropin releasing hormone
163167  0  0  0  0  0  0  0  0999 V2000
    7.1752    1.1022   -5.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0012965 (Gonadotropin releasing hormone)


  Mrv1652303102016472D          

 86 90  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0012965

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)C(CC1=CN=CN1)NC(=O)C(N)CCC(O)=O)C(=O)N[C@H](CCCNC(N)=N)C(=O)N1CCC[C@@H]1C(=O)NCC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C55H77N17O14/c1-29(2)19-38(49(81)67-37(9-5-17-61-55(58)59)54(86)72-18-6-10-43(72)53(85)63-25-44(57)75)66-45(76)26-64-48(80)39(20-30-11-13-33(74)14-12-30)69-52(84)42(27-73)71-50(82)40(21-31-23-62-36-8-4-3-7-34(31)36)70-51(83)41(22-32-24-60-28-65-32)68-47(79)35(56)15-16-46(77)78/h3-4,7-8,11-14,23-24,28-29,35,37-43,62,73-74H,5-6,9-10,15-22,25-27,56H2,1-2H3,(H2,57,75)(H,60,65)(H,63,85)(H,64,80)(H,66,76)(H,67,81)(H,68,79)(H,69,84)(H,70,83)(H,71,82)(H,77,78)(H4,58,59,61)/t35?,37-,38+,39+,40+,41?,42+,43-/m1/s1

> <INCHI_KEY>
KTVPQHFLYINKPT-BWHZHEQWSA-N

> <FORMULA>
C55H77N17O14

> <MOLECULAR_WEIGHT>
1200.3054

> <EXACT_MASS>
1199.583590257

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
163

> <JCHEM_AVERAGE_POLARIZABILITY>
123.01680388148829

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-4-[(1-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(2R)-5-carbamimidamido-1-[(2R)-2-[(carbamoylmethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}methyl)carbamoyl]-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl)carbamoyl]butanoic acid

> <ALOGPS_LOGP>
-1.56

> <JCHEM_LOGP>
-7.621139140459381

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
9.518803880765219

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5120570911225446

> <JCHEM_PKA_STRONGEST_BASIC>
11.553664367444144

> <JCHEM_POLAR_SURFACE_AREA>
506.34999999999985

> <JCHEM_REFRACTIVITY>
315.99800000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-4-[(1-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(2R)-5-carbamimidamido-1-[(2R)-2-(carbamoylmethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}methyl)carbamoyl]-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(3H-imidazol-4-yl)ethyl)carbamoyl]butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0012965 (Gonadotropin releasing hormone)

HMDB0012965
     RDKit          3D
Gonadotropin releasing hormone
163167  0  0  0  0  0  0  0  0999 V2000
    7.1752    1.1022   -5.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1095    0.5399   -3.9368 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9756   -0.9429   -4.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9508    1.2162   -3.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6329    0.8610   -1.8931 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4323    1.6277   -1.4693 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1589    1.0679   -1.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0136   -0.1504   -1.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0537    1.8658   -0.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8413    1.2047   -0.4984 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6440   -0.0537    0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6647   -0.6459    0.5460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6619   -0.6061    0.4313 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6342   -1.8867    1.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1172   -2.9880    0.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5876   -3.6779   -0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0077   -4.7425   -0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2798   -5.1758   -0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8407   -6.2458   -1.3840 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9610   -4.4815    0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3600   -3.4212    0.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4673   -0.9527   -0.7723 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8212   -0.6882   -0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2440   -0.1645    0.4464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8767   -0.8747   -1.6952 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7351    0.3200   -2.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7850    1.5229   -2.0476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1388   -0.7607   -1.0231 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4615   -0.7580   -1.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6657   -0.8358   -2.7327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5500   -0.6628   -0.5394 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7607   -1.8431    0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0759   -3.1182   -0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2925   -3.4750   -1.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5620   -4.8018   -1.5756 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5198   -5.3016   -0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7230   -6.5777    0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6175   -6.7771    1.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3180   -5.7769    2.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1153   -4.5003    1.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2183   -4.2803    0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8181   -0.1564   -1.0278 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5492    0.7167   -0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0080    0.9926    0.9375 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8505    1.3633   -0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6858    2.6649   -1.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8966    3.4444   -1.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3589    4.4824   -0.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4779    4.9398   -1.1760 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7311    4.2369   -2.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7708    3.3125   -2.4581 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5380    1.4162    0.8551 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8354    0.9087    1.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4335    0.4317    0.0354 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5386    0.8717    2.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9602    0.8222    2.2112 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1280    1.8957    3.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3154    3.3226    2.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8501    4.2400    4.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3968    3.7163    5.1046 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8910    5.6151    3.9163 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5591    1.1381   -0.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9181    1.4041    0.3189 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9306    1.2050   -0.6331 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5195    1.5459    0.6937 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8963    2.9421    0.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8599    3.6335   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2503    3.1164   -0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4084    1.8409   -0.7966 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1828    1.7342   -2.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4085    2.5609   -2.8149 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8288    0.7355   -2.9636 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3132    0.4591    1.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5193   -0.5585    0.4665 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8962    0.4094    2.5674 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9199    1.4150    3.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5559    0.8188    4.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1922   -0.4625    4.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4452   -0.8073    3.0836 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3470   -1.5231    2.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8554   -2.5189    1.5043 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6873   -1.1403    1.9786 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5722   -1.8528    1.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9512   -1.3524    1.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4021   -0.2882    1.9140 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8245   -1.8422    0.3085 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2170    0.9198   -5.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3867    0.6856   -6.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0456    2.1982   -5.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1026    0.7733   -3.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9763   -1.4006   -3.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2735   -1.4274   -3.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8205   -1.2812   -5.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0522    0.9993   -3.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1239    2.3171   -3.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2670   -0.2037   -1.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5472    2.6581   -1.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3786    2.4967    0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8503    2.6900   -1.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0662    1.6385   -0.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2771    0.0833    1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7012   -2.2028    1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1984   -1.5925    2.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5789   -3.4222   -0.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5688   -5.2574   -1.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7970   -6.5323   -1.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559   -4.7973    0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9263   -2.9383    1.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9773   -1.3567   -1.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8292   -1.7271   -2.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7410    0.1772   -3.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4851    0.2073   -3.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4760    2.1393   -2.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0832   -0.6581    0.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2068    0.1552    0.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5442   -1.5308    1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8435   -1.9668    0.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2793   -2.8687   -2.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7719   -5.3728   -2.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9623   -7.4103   -0.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7770   -7.7658    1.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2281   -5.8917    3.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8784   -3.6703    2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1641   -0.4366   -1.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5451    0.7405   -1.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1213    2.5441   -2.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9832    3.3032   -0.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9207    4.8729    0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5782    4.4231   -2.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7067    2.6229   -3.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0308    1.8549    1.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2886   -0.1736    2.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3412   -0.1547    2.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4444    1.4169    2.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6911    1.7605    4.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0497    1.7829    3.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8772    3.5382    1.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4238    3.5005    2.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4745    6.2279    4.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5846    1.0165   -1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5239    1.4921    1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9060    3.5947    0.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0820    3.2733    1.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4974    3.8197   -1.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9903    4.7203    0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7698    3.0382    0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9216    3.8259   -0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6917    0.9857   -0.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2105    2.5359   -3.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8815    0.7397   -3.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3111   -0.0328   -3.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9153    1.8564    3.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5426    2.3118    3.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7921    0.6671    5.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3310    1.5076    5.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2800   -0.3909    4.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0131   -1.2806    5.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5730   -1.5168    3.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0979   -0.3563    2.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1565   -1.8184    0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5680   -2.9144    1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1986   -0.2527    2.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9586    0.4801    1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 13 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
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 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
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 31 42  1  0
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 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 45 52  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
 55 56  1  0
 55 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 59 61  1  0
  5 62  1  0
 62 63  2  0
 62 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  2  3
 70 72  1  0
 65 73  1  0
 73 74  2  0
 73 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  2  0
 80 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 84 86  2  0
 21 15  1  0
 41 33  1  0
 51 47  1  0
 79 75  1  0
 41 36  1  0
  1 87  1  0
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  2 90  1  0
  3 91  1  0
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 10100  1  0
 13101  1  1
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 21108  1  0
 22109  1  0
 25110  1  6
 26111  1  0
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 31115  1  1
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 78157  1  0
 79158  1  1
 82159  1  0
 83160  1  0
 83161  1  0
 85162  1  0
 85163  1  0
M  END
Download

PDB for HMDB0012965 (Gonadotropin releasing hormone)

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0      37.043 -20.566   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      37.230 -22.095   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      38.647 -22.698   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      35.999 -23.021   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      34.582 -22.418   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      33.352 -23.344   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      31.935 -22.741   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      31.893 -21.445   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      30.704 -23.667   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      29.287 -23.065   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      28.056 -23.990   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      26.639 -23.388   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      28.243 -25.519   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      29.660 -26.122   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      29.847 -27.651   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      31.264 -28.253   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      31.450 -29.782   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      30.220 -30.708   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      30.406 -32.218   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      28.802 -30.105   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      28.616 -28.576   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      27.012 -26.445   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      27.199 -27.974   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      28.252 -28.307   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      25.968 -28.900   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      24.392 -28.220   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      24.192 -26.515   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0      26.344 -30.233   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      25.231 -31.374   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      23.686 -30.981   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      25.663 -32.908   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      24.551 -34.050   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      23.058 -33.670   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      21.874 -34.655   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      20.572 -33.833   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      20.951 -32.340   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      20.096 -31.059   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      20.777 -29.678   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      22.314 -29.578   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      23.170 -30.859   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      22.488 -32.240   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      27.208 -33.301   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      27.626 -34.783   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      29.118 -35.163   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      26.551 -35.886   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      25.059 -35.507   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      23.984 -36.609   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      24.244 -38.127   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0      22.881 -38.844   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0      21.778 -37.769   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0      22.460 -36.388   0.000  0.00  0.00           N+0
HETATM   52  N   UNK     0      26.969 -37.368   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0      28.461 -37.748   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      29.536 -36.645   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      28.879 -39.230   0.000  0.00  0.00           C+0
HETATM   56  N   UNK     0      27.804 -40.333   0.000  0.00  0.00           N+0
HETATM   57  C   UNK     0      30.371 -39.610   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      31.446 -38.507   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      32.939 -38.886   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      34.013 -37.784   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      33.356 -40.369   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      34.396 -20.889   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      32.978 -20.287   0.000  0.00  0.00           O+0
HETATM   64  N   UNK     0      35.626 -19.964   0.000  0.00  0.00           N+0
HETATM   65  C   UNK     0      35.440 -18.435   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      34.022 -17.832   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      32.792 -18.758   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      31.375 -18.155   0.000  0.00  0.00           C+0
HETATM   69  N   UNK     0      30.144 -19.081   0.000  0.00  0.00           N+0
HETATM   70  C   UNK     0      28.727 -18.479   0.000  0.00  0.00           C+0
HETATM   71  N   UNK     0      27.496 -19.404   0.000  0.00  0.00           N+0
HETATM   72  N   UNK     0      28.540 -16.950   0.000  0.00  0.00           N+0
HETATM   73  C   UNK     0      36.670 -17.509   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      38.087 -18.112   0.000  0.00  0.00           O+0
HETATM   75  N   UNK     0      36.484 -15.980   0.000  0.00  0.00           N+0
HETATM   76  C   UNK     0      35.137 -15.233   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      35.432 -13.721   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      36.961 -13.535   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      37.611 -14.931   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      39.122 -15.226   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0      40.133 -14.064   0.000  0.00  0.00           O+0
HETATM   82  N   UNK     0      39.623 -16.682   0.000  0.00  0.00           N+0
HETATM   83  C   UNK     0      38.611 -17.844   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      39.112 -19.300   0.000  0.00  0.00           C+0
HETATM   85  N   UNK     0      40.623 -19.595   0.000  0.00  0.00           N+0
HETATM   86  O   UNK     0      38.101 -20.462   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   62                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   22                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   15   20                                                       
CONECT   22   13   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   42                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   41                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   33   36   40                                                  
CONECT   42   31   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   52                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   51                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   47   50                                                       
CONECT   52   45   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59                                                            
CONECT   62    5   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65                                                       
CONECT   65   64   66   73                                                  
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70                                                            
CONECT   73   65   74   75                                                  
CONECT   74   73                                                            
CONECT   75   73   76   79                                                  
CONECT   76   75   77                                                       
CONECT   77   76   78                                                       
CONECT   78   77   79                                                       
CONECT   79   75   78   80                                                  
CONECT   80   79   81   82                                                  
CONECT   81   80                                                            
CONECT   82   80   83                                                       
CONECT   83   82   84                                                       
CONECT   84   83   85   86                                                  
CONECT   85   84                                                            
CONECT   86   84                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  180    0
END
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3D PDB for HMDB0012965 (Gonadotropin releasing hormone)

COMPND    HMDB0012965
HETATM    1  C1  UNL     1       7.175   1.102  -5.383  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.109   0.540  -3.937  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.976  -0.943  -4.093  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.951   1.216  -3.272  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.633   0.861  -1.893  1.00  0.00           C  
HETATM    6  N1  UNL     1       4.432   1.628  -1.469  1.00  0.00           N  
HETATM    7  C6  UNL     1       3.159   1.068  -1.235  1.00  0.00           C  
HETATM    8  O1  UNL     1       3.014  -0.150  -1.477  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.054   1.866  -0.711  1.00  0.00           C  
HETATM   10  N2  UNL     1       0.841   1.205  -0.498  1.00  0.00           N  
HETATM   11  C8  UNL     1       0.644  -0.054   0.182  1.00  0.00           C  
HETATM   12  O2  UNL     1       1.665  -0.646   0.546  1.00  0.00           O  
HETATM   13  C9  UNL     1      -0.662  -0.606   0.431  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.634  -1.887   1.287  1.00  0.00           C  
HETATM   15  C11 UNL     1       0.117  -2.988   0.671  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.588  -3.678  -0.342  1.00  0.00           C  
HETATM   17  C13 UNL     1       0.008  -4.743  -0.994  1.00  0.00           C  
HETATM   18  C14 UNL     1       1.280  -5.176  -0.702  1.00  0.00           C  
HETATM   19  O3  UNL     1       1.841  -6.246  -1.384  1.00  0.00           O  
HETATM   20  C15 UNL     1       1.961  -4.482   0.306  1.00  0.00           C  
HETATM   21  C16 UNL     1       1.360  -3.421   0.950  1.00  0.00           C  
HETATM   22  N3  UNL     1      -1.467  -0.953  -0.772  1.00  0.00           N  
HETATM   23  C17 UNL     1      -2.821  -0.688  -0.713  1.00  0.00           C  
HETATM   24  O4  UNL     1      -3.244  -0.165   0.446  1.00  0.00           O  
HETATM   25  C18 UNL     1      -3.877  -0.875  -1.695  1.00  0.00           C  
HETATM   26  C19 UNL     1      -3.735   0.320  -2.701  1.00  0.00           C  
HETATM   27  O5  UNL     1      -3.785   1.523  -2.048  1.00  0.00           O  
HETATM   28  N4  UNL     1      -5.139  -0.761  -1.023  1.00  0.00           N  
HETATM   29  C20 UNL     1      -6.462  -0.758  -1.505  1.00  0.00           C  
HETATM   30  O6  UNL     1      -6.666  -0.836  -2.733  1.00  0.00           O  
HETATM   31  C21 UNL     1      -7.550  -0.663  -0.539  1.00  0.00           C  
HETATM   32  C22 UNL     1      -7.761  -1.843   0.347  1.00  0.00           C  
HETATM   33  C23 UNL     1      -8.076  -3.118  -0.254  1.00  0.00           C  
HETATM   34  C24 UNL     1      -8.292  -3.475  -1.536  1.00  0.00           C  
HETATM   35  N5  UNL     1      -8.562  -4.802  -1.576  1.00  0.00           N  
HETATM   36  C25 UNL     1      -8.520  -5.302  -0.329  1.00  0.00           C  
HETATM   37  C26 UNL     1      -8.723  -6.578   0.186  1.00  0.00           C  
HETATM   38  C27 UNL     1      -8.617  -6.777   1.541  1.00  0.00           C  
HETATM   39  C28 UNL     1      -8.318  -5.777   2.438  1.00  0.00           C  
HETATM   40  C29 UNL     1      -8.115  -4.500   1.911  1.00  0.00           C  
HETATM   41  C30 UNL     1      -8.218  -4.280   0.543  1.00  0.00           C  
HETATM   42  N6  UNL     1      -8.818  -0.156  -1.028  1.00  0.00           N  
HETATM   43  C31 UNL     1      -9.549   0.717  -0.204  1.00  0.00           C  
HETATM   44  O7  UNL     1      -9.008   0.993   0.938  1.00  0.00           O  
HETATM   45  C32 UNL     1     -10.850   1.363  -0.441  1.00  0.00           C  
HETATM   46  C33 UNL     1     -10.686   2.665  -1.132  1.00  0.00           C  
HETATM   47  C34 UNL     1     -11.897   3.444  -1.414  1.00  0.00           C  
HETATM   48  C35 UNL     1     -12.359   4.482  -0.607  1.00  0.00           C  
HETATM   49  N7  UNL     1     -13.478   4.940  -1.176  1.00  0.00           N  
HETATM   50  C36 UNL     1     -13.731   4.237  -2.294  1.00  0.00           C  
HETATM   51  N8  UNL     1     -12.771   3.313  -2.458  1.00  0.00           N  
HETATM   52  N9  UNL     1     -11.538   1.416   0.855  1.00  0.00           N  
HETATM   53  C37 UNL     1     -12.835   0.909   1.072  1.00  0.00           C  
HETATM   54  O8  UNL     1     -13.434   0.432   0.035  1.00  0.00           O  
HETATM   55  C38 UNL     1     -13.539   0.872   2.360  1.00  0.00           C  
HETATM   56  N10 UNL     1     -14.960   0.822   2.211  1.00  0.00           N  
HETATM   57  C39 UNL     1     -13.128   1.896   3.351  1.00  0.00           C  
HETATM   58  C40 UNL     1     -13.315   3.323   2.953  1.00  0.00           C  
HETATM   59  C41 UNL     1     -12.850   4.240   4.034  1.00  0.00           C  
HETATM   60  O9  UNL     1     -12.397   3.716   5.105  1.00  0.00           O  
HETATM   61  O10 UNL     1     -12.891   5.615   3.916  1.00  0.00           O  
HETATM   62  C42 UNL     1       6.559   1.138  -0.808  1.00  0.00           C  
HETATM   63  O11 UNL     1       5.918   1.404   0.319  1.00  0.00           O  
HETATM   64  N11 UNL     1       7.931   1.205  -0.633  1.00  0.00           N  
HETATM   65  C43 UNL     1       8.520   1.546   0.694  1.00  0.00           C  
HETATM   66  C44 UNL     1       8.896   2.942   0.826  1.00  0.00           C  
HETATM   67  C45 UNL     1       9.860   3.633  -0.029  1.00  0.00           C  
HETATM   68  C46 UNL     1      11.250   3.116  -0.147  1.00  0.00           C  
HETATM   69  N12 UNL     1      11.408   1.841  -0.797  1.00  0.00           N  
HETATM   70  C47 UNL     1      11.183   1.734  -2.226  1.00  0.00           C  
HETATM   71  N13 UNL     1      10.408   2.561  -2.815  1.00  0.00           N  
HETATM   72  N14 UNL     1      11.829   0.736  -2.964  1.00  0.00           N  
HETATM   73  C48 UNL     1       9.313   0.459   1.225  1.00  0.00           C  
HETATM   74  O12 UNL     1       9.519  -0.558   0.467  1.00  0.00           O  
HETATM   75  N15 UNL     1       9.896   0.409   2.567  1.00  0.00           N  
HETATM   76  C49 UNL     1       9.920   1.415   3.552  1.00  0.00           C  
HETATM   77  C50 UNL     1      10.556   0.819   4.777  1.00  0.00           C  
HETATM   78  C51 UNL     1      11.192  -0.463   4.323  1.00  0.00           C  
HETATM   79  C52 UNL     1      10.445  -0.807   3.084  1.00  0.00           C  
HETATM   80  C53 UNL     1      11.347  -1.523   2.153  1.00  0.00           C  
HETATM   81  O13 UNL     1      10.855  -2.519   1.504  1.00  0.00           O  
HETATM   82  N16 UNL     1      12.687  -1.140   1.979  1.00  0.00           N  
HETATM   83  C54 UNL     1      13.572  -1.853   1.058  1.00  0.00           C  
HETATM   84  C55 UNL     1      14.951  -1.352   1.064  1.00  0.00           C  
HETATM   85  N17 UNL     1      15.402  -0.288   1.914  1.00  0.00           N  
HETATM   86  O14 UNL     1      15.825  -1.842   0.309  1.00  0.00           O  
HETATM   87  H1  UNL     1       8.217   0.920  -5.779  1.00  0.00           H  
HETATM   88  H2  UNL     1       6.387   0.686  -6.004  1.00  0.00           H  
HETATM   89  H3  UNL     1       7.046   2.198  -5.328  1.00  0.00           H  
HETATM   90  H4  UNL     1       8.103   0.773  -3.540  1.00  0.00           H  
HETATM   91  H5  UNL     1       7.976  -1.401  -3.825  1.00  0.00           H  
HETATM   92  H6  UNL     1       6.273  -1.427  -3.396  1.00  0.00           H  
HETATM   93  H7  UNL     1       6.821  -1.281  -5.149  1.00  0.00           H  
HETATM   94  H8  UNL     1       5.052   0.999  -3.907  1.00  0.00           H  
HETATM   95  H9  UNL     1       6.124   2.317  -3.371  1.00  0.00           H  
HETATM   96  H10 UNL     1       5.267  -0.204  -1.817  1.00  0.00           H  
HETATM   97  H11 UNL     1       4.547   2.658  -1.341  1.00  0.00           H  
HETATM   98  H12 UNL     1       2.379   2.497   0.172  1.00  0.00           H  
HETATM   99  H13 UNL     1       1.850   2.690  -1.490  1.00  0.00           H  
HETATM  100  H14 UNL     1      -0.066   1.639  -0.865  1.00  0.00           H  
HETATM  101  H15 UNL     1      -1.277   0.083   1.021  1.00  0.00           H  
HETATM  102  H16 UNL     1      -1.701  -2.203   1.387  1.00  0.00           H  
HETATM  103  H17 UNL     1      -0.198  -1.593   2.255  1.00  0.00           H  
HETATM  104  H18 UNL     1      -1.579  -3.422  -0.631  1.00  0.00           H  
HETATM  105  H19 UNL     1      -0.569  -5.257  -1.785  1.00  0.00           H  
HETATM  106  H20 UNL     1       2.797  -6.532  -1.128  1.00  0.00           H  
HETATM  107  H21 UNL     1       2.956  -4.797   0.550  1.00  0.00           H  
HETATM  108  H22 UNL     1       1.926  -2.938   1.740  1.00  0.00           H  
HETATM  109  H23 UNL     1      -0.977  -1.357  -1.562  1.00  0.00           H  
HETATM  110  H24 UNL     1      -3.829  -1.727  -2.338  1.00  0.00           H  
HETATM  111  H25 UNL     1      -2.741   0.177  -3.152  1.00  0.00           H  
HETATM  112  H26 UNL     1      -4.485   0.207  -3.478  1.00  0.00           H  
HETATM  113  H27 UNL     1      -4.476   2.139  -2.400  1.00  0.00           H  
HETATM  114  H28 UNL     1      -5.083  -0.658   0.067  1.00  0.00           H  
HETATM  115  H29 UNL     1      -7.207   0.155   0.210  1.00  0.00           H  
HETATM  116  H30 UNL     1      -8.544  -1.531   1.096  1.00  0.00           H  
HETATM  117  H31 UNL     1      -6.844  -1.967   0.985  1.00  0.00           H  
HETATM  118  H32 UNL     1      -8.279  -2.869  -2.409  1.00  0.00           H  
HETATM  119  H33 UNL     1      -8.772  -5.373  -2.429  1.00  0.00           H  
HETATM  120  H34 UNL     1      -8.962  -7.410  -0.466  1.00  0.00           H  
HETATM  121  H35 UNL     1      -8.777  -7.766   1.960  1.00  0.00           H  
HETATM  122  H36 UNL     1      -8.228  -5.892   3.495  1.00  0.00           H  
HETATM  123  H37 UNL     1      -7.878  -3.670   2.536  1.00  0.00           H  
HETATM  124  H38 UNL     1      -9.164  -0.437  -1.942  1.00  0.00           H  
HETATM  125  H39 UNL     1     -11.545   0.740  -1.081  1.00  0.00           H  
HETATM  126  H40 UNL     1     -10.121   2.544  -2.111  1.00  0.00           H  
HETATM  127  H41 UNL     1      -9.983   3.303  -0.525  1.00  0.00           H  
HETATM  128  H42 UNL     1     -11.921   4.873   0.294  1.00  0.00           H  
HETATM  129  H43 UNL     1     -14.578   4.423  -2.921  1.00  0.00           H  
HETATM  130  H44 UNL     1     -12.707   2.623  -3.238  1.00  0.00           H  
HETATM  131  H45 UNL     1     -11.031   1.855   1.640  1.00  0.00           H  
HETATM  132  H46 UNL     1     -13.289  -0.174   2.842  1.00  0.00           H  
HETATM  133  H47 UNL     1     -15.341  -0.155   2.211  1.00  0.00           H  
HETATM  134  H48 UNL     1     -15.444   1.417   2.935  1.00  0.00           H  
HETATM  135  H49 UNL     1     -13.691   1.760   4.323  1.00  0.00           H  
HETATM  136  H50 UNL     1     -12.050   1.783   3.660  1.00  0.00           H  
HETATM  137  H51 UNL     1     -12.877   3.538   1.977  1.00  0.00           H  
HETATM  138  H52 UNL     1     -14.424   3.501   2.827  1.00  0.00           H  
HETATM  139  H53 UNL     1     -12.474   6.228   4.634  1.00  0.00           H  
HETATM  140  H54 UNL     1       8.585   1.017  -1.388  1.00  0.00           H  
HETATM  141  H55 UNL     1       7.524   1.492   1.343  1.00  0.00           H  
HETATM  142  H56 UNL     1       7.906   3.595   0.672  1.00  0.00           H  
HETATM  143  H57 UNL     1       9.082   3.273   1.895  1.00  0.00           H  
HETATM  144  H58 UNL     1       9.497   3.820  -1.075  1.00  0.00           H  
HETATM  145  H59 UNL     1       9.990   4.720   0.339  1.00  0.00           H  
HETATM  146  H60 UNL     1      11.770   3.038   0.847  1.00  0.00           H  
HETATM  147  H61 UNL     1      11.922   3.826  -0.718  1.00  0.00           H  
HETATM  148  H62 UNL     1      11.692   0.986  -0.271  1.00  0.00           H  
HETATM  149  H63 UNL     1      10.210   2.536  -3.822  1.00  0.00           H  
HETATM  150  H64 UNL     1      12.882   0.740  -3.075  1.00  0.00           H  
HETATM  151  H65 UNL     1      11.311  -0.033  -3.426  1.00  0.00           H  
HETATM  152  H66 UNL     1       8.915   1.856   3.782  1.00  0.00           H  
HETATM  153  H67 UNL     1      10.543   2.312   3.257  1.00  0.00           H  
HETATM  154  H68 UNL     1       9.792   0.667   5.587  1.00  0.00           H  
HETATM  155  H69 UNL     1      11.331   1.508   5.212  1.00  0.00           H  
HETATM  156  H70 UNL     1      12.280  -0.391   4.234  1.00  0.00           H  
HETATM  157  H71 UNL     1      11.013  -1.281   5.087  1.00  0.00           H  
HETATM  158  H72 UNL     1       9.573  -1.517   3.354  1.00  0.00           H  
HETATM  159  H73 UNL     1      13.098  -0.356   2.478  1.00  0.00           H  
HETATM  160  H74 UNL     1      13.156  -1.818   0.028  1.00  0.00           H  
HETATM  161  H75 UNL     1      13.568  -2.914   1.368  1.00  0.00           H  
HETATM  162  H76 UNL     1      15.199  -0.253   2.939  1.00  0.00           H  
HETATM  163  H77 UNL     1      15.959   0.480   1.502  1.00  0.00           H  
CONECT    1    2   87   88   89
CONECT    2    3    4   90
CONECT    3   91   92   93
CONECT    4    5   94   95
CONECT    5    6   62   96
CONECT    6    7   97
CONECT    7    8    8    9
CONECT    9   10   98   99
CONECT   10   11  100
CONECT   11   12   12   13
CONECT   13   14   22  101
CONECT   14   15  102  103
CONECT   15   16   16   21
CONECT   16   17  104
CONECT   17   18   18  105
CONECT   18   19   20
CONECT   19  106
CONECT   20   21   21  107
CONECT   21  108
CONECT   22   23  109
CONECT   23   24   24   25
CONECT   25   26   28  110
CONECT   26   27  111  112
CONECT   27  113
CONECT   28   29  114
CONECT   29   30   30   31
CONECT   31   32   42  115
CONECT   32   33  116  117
CONECT   33   34   34   41
CONECT   34   35  118
CONECT   35   36  119
CONECT   36   37   37   41
CONECT   37   38  120
CONECT   38   39   39  121
CONECT   39   40  122
CONECT   40   41   41  123
CONECT   42   43  124
CONECT   43   44   44   45
CONECT   45   46   52  125
CONECT   46   47  126  127
CONECT   47   48   48   51
CONECT   48   49  128
CONECT   49   50   50
CONECT   50   51  129
CONECT   51  130
CONECT   52   53  131
CONECT   53   54   54   55
CONECT   55   56   57  132
CONECT   56  133  134
CONECT   57   58  135  136
CONECT   58   59  137  138
CONECT   59   60   60   61
CONECT   61  139
CONECT   62   63   63   64
CONECT   64   65  140
CONECT   65   66   73  141
CONECT   66   67  142  143
CONECT   67   68  144  145
CONECT   68   69  146  147
CONECT   69   70  148
CONECT   70   71   71   72
CONECT   71  149
CONECT   72  150  151
CONECT   73   74   74   75
CONECT   75   76   79
CONECT   76   77  152  153
CONECT   77   78  154  155
CONECT   78   79  156  157
CONECT   79   80  158
CONECT   80   81   81   82
CONECT   82   83  159
CONECT   83   84  160  161
CONECT   84   85   86   86
CONECT   85  162  163
END
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SMILES for HMDB0012965 (Gonadotropin releasing hormone)

CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)C(CC1=CN=CN1)NC(=O)C(N)CCC(O)=O)C(=O)N[C@H](CCCNC(N)=N)C(=O)N1CCC[C@@H]1C(=O)NCC(N)=O
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INCHI for HMDB0012965 (Gonadotropin releasing hormone)

InChI=1S/C55H77N17O14/c1-29(2)19-38(49(81)67-37(9-5-17-61-55(58)59)54(86)72-18-6-10-43(72)53(85)63-25-44(57)75)66-45(76)26-64-48(80)39(20-30-11-13-33(74)14-12-30)69-52(84)42(27-73)71-50(82)40(21-31-23-62-36-8-4-3-7-34(31)36)70-51(83)41(22-32-24-60-28-65-32)68-47(79)35(56)15-16-46(77)78/h3-4,7-8,11-14,23-24,28-29,35,37-43,62,73-74H,5-6,9-10,15-22,25-27,56H2,1-2H3,(H2,57,75)(H,60,65)(H,63,85)(H,64,80)(H,66,76)(H,67,81)(H,68,79)(H,69,84)(H,70,83)(H,71,82)(H,77,78)(H4,58,59,61)/t35?,37-,38+,39+,40+,41?,42+,43-/m1/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(pyro)Glu-his-TRP-ser-tyr-gly-leu-arg-pro-gly-NH2HMDB
GNRHHMDB
GonadoliberinHMDB
lH-RHHMDB
Luteinizing hormone-releasing hormoneHMDB
PGlu-his-TRP-ser-tyr-gly-leu-arg-pro-gly-NH2HMDB
4-Amino-4-[(1-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(2R)-5-carbamimidamido-1-[(2R)-2-{[(C-hydroxycarbonimidoyl)methyl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl]-1-oxopentan-2-yl]-C-hydroxycarbonimidoyl}-3-methylbutyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}-2-hydroxyethyl]-C-hydroxycarbonimidoyl}-2-(1H-indol-3-yl)ethyl]-C-hydroxycarbonimidoyl}-2-(1H-imidazol-5-yl)ethyl)-C-hydroxycarbonimidoyl]butanoateGenerator
Chemical FormulaC55H77N17O14
Average Molecular Weight1200.3054
Monoisotopic Molecular Weight1199.583590257
IUPAC Name4-amino-4-[(1-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(2R)-5-carbamimidamido-1-[(2R)-2-[(carbamoylmethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}methyl)carbamoyl]-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl)carbamoyl]butanoic acid
Traditional Name4-amino-4-[(1-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(2R)-5-carbamimidamido-1-[(2R)-2-(carbamoylmethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}methyl)carbamoyl]-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(3H-imidazol-4-yl)ethyl)carbamoyl]butanoic acid
CAS Registry Number71447-49-9
SMILES
CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)C(CC1=CN=CN1)NC(=O)C(N)CCC(O)=O)C(=O)N[C@H](CCCNC(N)=N)C(=O)N1CCC[C@@H]1C(=O)NCC(N)=O
InChI Identifier
InChI=1S/C55H77N17O14/c1-29(2)19-38(49(81)67-37(9-5-17-61-55(58)59)54(86)72-18-6-10-43(72)53(85)63-25-44(57)75)66-45(76)26-64-48(80)39(20-30-11-13-33(74)14-12-30)69-52(84)42(27-73)71-50(82)40(21-31-23-62-36-8-4-3-7-34(31)36)70-51(83)41(22-32-24-60-28-65-32)68-47(79)35(56)15-16-46(77)78/h3-4,7-8,11-14,23-24,28-29,35,37-43,62,73-74H,5-6,9-10,15-22,25-27,56H2,1-2H3,(H2,57,75)(H,60,65)(H,63,85)(H,64,80)(H,66,76)(H,67,81)(H,68,79)(H,69,84)(H,70,83)(H,71,82)(H,77,78)(H4,58,59,61)/t35?,37-,38+,39+,40+,41?,42+,43-/m1/s1
InChI KeyKTVPQHFLYINKPT-BWHZHEQWSA-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
  • Glutamic acid or derivatives
  • Leucine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • Proline or derivatives
  • Serine or derivatives
  • Triptan
  • Alpha-amino acid amide
  • 3-alkylindole
  • N-substituted-alpha-amino acid
  • Amphetamine or derivatives
  • Alpha-amino acid or derivatives
  • Indole or derivatives
  • Indole
  • Pyrrolidine carboxylic acid or derivatives
  • Pyrrolidine-2-carboxamide
  • Imidazolyl carboxylic acid derivative
  • N-acylpyrrolidine
  • 1-hydroxy-2-unsubstituted benzenoid
  • Amino fatty acid
  • Phenol
  • Hydroxy fatty acid
  • Substituted pyrrole
  • Fatty amide
  • Fatty acyl
  • Monocyclic benzene moiety
  • N-acyl-amine
  • Benzenoid
  • Pyrrolidine
  • Pyrrole
  • Heteroaromatic compound
  • Tertiary carboxylic acid amide
  • Azole
  • Imidazole
  • Amino acid or derivatives
  • Amino acid
  • Carboxamide group
  • Guanidine
  • Secondary carboxylic acid amide
  • Primary carboxylic acid amide
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Carboximidamide
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Carboxylic acid
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Amine
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic oxide
  • Primary aliphatic amine
  • Alcohol
  • Primary amine
  • Primary alcohol
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.036 g/LALOGPS
logP-1.6ALOGPS
logP-7.6ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)3.51ChemAxon
pKa (Strongest Basic)11.55ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count18ChemAxon
Polar Surface Area506.35 ŲChemAxon
Rotatable Bond Count34ChemAxon
Refractivity316 m³·mol⁻¹ChemAxon
Polarizability123.02 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+329.70430932474
DeepCCS[M-H]-328.0130932474
DeepCCS[M-2H]-362.04230932474
DeepCCS[M+Na]+335.86130932474
AllCCS[M+H]+329.532859911
AllCCS[M+H-H2O]+330.432859911
AllCCS[M+NH4]+328.632859911
AllCCS[M+Na]+328.332859911
AllCCS[M-H]-319.832859911
AllCCS[M+Na-2H]-325.032859911
AllCCS[M+HCOO]-330.732859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gonadotropin releasing hormone 10V, Positive-QTOFsplash10-001i-1920100400-19d4c5e28a178fc98fbb2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gonadotropin releasing hormone 20V, Positive-QTOFsplash10-0w4r-7910400200-0c9fec4416c09b2e87d32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gonadotropin releasing hormone 40V, Positive-QTOFsplash10-114i-6920201200-5247c131cf00bc40abb32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gonadotropin releasing hormone 10V, Negative-QTOFsplash10-0apj-2900000000-d29b1398d924ebc2a31e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gonadotropin releasing hormone 20V, Negative-QTOFsplash10-0ac0-8901101100-3eb34365562972d007a72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gonadotropin releasing hormone 40V, Negative-QTOFsplash10-052f-9401111221-cbfe8a0f97b86d04b3522017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gonadotropin releasing hormone 10V, Positive-QTOFsplash10-0udi-1652914410-22ca80364808096c5e902021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gonadotropin releasing hormone 20V, Positive-QTOFsplash10-001l-2920854210-4c2c8207390a9076e3bf2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gonadotropin releasing hormone 40V, Positive-QTOFsplash10-05di-3230901000-7d3a3f3fd490cd3fc8252021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gonadotropin releasing hormone 10V, Negative-QTOFsplash10-0007-3900620000-7aff90d4090e2e150c8c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gonadotropin releasing hormone 20V, Negative-QTOFsplash10-0mdi-7901325410-9d3730093592779f2db42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gonadotropin releasing hormone 40V, Negative-QTOFsplash10-05fu-6930203270-e4fc088cd0a5467f79242021-09-24Wishart 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 LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029226
KNApSAcK IDNot Available
Chemspider ID35032555
KEGG Compound IDC07612
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkGonadotropin-releasing hormone
METLIN IDNot Available
PubChem Compound53481562
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available