Showing metabocard for GDP-alpha-D-glucose (MMDBc0054489)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 23:15:26 UTC
Update Date2024-04-30 20:53:46 UTC
Metabolite IDMMDBc0054489
Metabolite Identification
Common NameGDP-alpha-D-glucose
DescriptionGDP-glucose is a substrate for Uridine diphosphate glucose pyrophosphatase.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f91f7fb1d88>


  Mrv1652306302020252D          

 39 42  0  0  0  0            999 V2000
 9997.4509 9997.8324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2426 9997.8241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.7511 9999.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.4660 9999.2734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.1827 9999.6854    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10002.0976 9999.1627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.769610000.4019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.595710000.4019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.0106 9999.6875    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10003.7252 9999.2775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.599510000.4061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.425710000.4061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.1565 9998.4514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.156510001.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 9997.9508 9998.4974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.7758 9998.4974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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10005.1572 9999.2764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10005.8717 9999.6888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10005.871710000.5139    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 9995.9727 9998.5700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 9995.6757 9999.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 9996.895310000.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 9994.316610000.4092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.9109 9997.6137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.6958 9999.2774    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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 14 16  1  0  0  0  0
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 19  1  1  1  0  0  0
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 39 19  1  0  0  0  0
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M  END
Download

3D MOL for #<Metabolite:0x00007f91f7fb1d88>

HMDB0003351
     RDKit          3D
GDP-glucose
 64 67  0  0  0  0  0  0  0  0999 V2000
    9.5928   -0.5174    1.6974 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8489   -0.1833    0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5136   -0.2484    0.4784 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    0.0641   -0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4623    0.4683   -1.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5134    0.7087   -2.6760 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2976    0.4699   -2.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4614    0.0713   -0.8932 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4725   -0.2968    0.0658 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3401   -0.9013   -0.5253 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4325   -0.9783    0.5072 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0002   -1.0181    0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6393    0.1119   -0.6688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9838   -0.0392   -1.1190 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.0759    0.1316   -2.6376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9087    1.2287   -0.4595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6234   -1.5309   -0.7215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7395   -1.4787    0.5226 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.2573   -0.4563    1.5529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8019   -2.9662    1.3406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2980   -1.1043   -0.0048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8950   -0.2373    0.9009 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0888    0.9674    0.2455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0986    0.8535   -0.6934 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0789    1.9849   -1.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0874    1.8685   -2.6301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3968    0.8213    0.0869 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5074    0.8868   -0.7356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4061   -0.4475    0.8847 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4437   -0.3223    1.8338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1270   -0.7997    1.5284 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9949   -2.2084    1.4894 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6149    0.2363    1.3777 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0606   -0.1934    2.6287 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8022    0.9215    0.7124 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6267    1.5524    1.6097 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8501    0.5411   -1.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4334    0.9120   -2.7665 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4896    0.2138   -0.5900 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2422   -1.2059    2.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4989   -0.0632    1.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3526    0.5767   -2.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8742   -0.9284    0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6279   -1.9209    1.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8408   -1.9326   -0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3685   -1.0328    0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168    1.8406    0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9253   -3.4345    1.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1653   -0.0453    1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9786   -0.1345   -1.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1135    1.8988   -2.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0528    2.9714   -1.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8640    1.2631   -3.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3414    1.6827    0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8769    1.8217   -0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7587   -1.2616    0.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4050   -1.1877    2.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1845   -0.5536    2.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0278   -2.4894    0.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7371    0.8823    1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3516   -0.1760    3.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3861    1.5808   -0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7612    2.4908    1.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5327    0.2715   -0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
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  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
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 18 20  1  0
 18 21  1  0
 21 22  1  0
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 24 27  1  0
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 29 30  1  0
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 31 32  1  0
 11 33  1  0
 33 34  1  0
 33 35  1  0
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  5 37  1  0
 37 38  2  0
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  8  4  1  0
 35  9  1  0
 31 22  1  0
  1 40  1  0
  1 41  1  0
  7 42  1  0
  9 43  1  1
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 16 47  1  0
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 31 58  1  1
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 33 60  1  1
 34 61  1  0
 35 62  1  6
 36 63  1  0
 39 64  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f91f7fb1d88>


  Mrv1652306302020252D          

 39 42  0  0  0  0            999 V2000
 9997.4509 9997.8324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2426 9997.8241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.7511 9999.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.4660 9999.2734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.1827 9999.6854    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10002.0976 9999.1627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.769610000.4019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.595710000.4019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.0106 9999.6875    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10003.7252 9999.2775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.599510000.4061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.425710000.4061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.1565 9998.4514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.156510001.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.5879 9999.2775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.873210002.1658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10006.587910000.9286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.3633 9999.7670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9508 9998.4974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.7758 9998.4974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.0307 9999.2820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10005.157210000.9264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10004.442710000.5139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.4427 9999.6888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10005.1572 9999.2764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10005.8717 9999.6888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10005.871710000.5139    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9994.8687 9999.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 9996.2278 9999.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 9996.9814 9999.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.895310000.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 9997.6958 9999.2774    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 14 16  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 21  1  0  0  0  0
 19  1  1  1  0  0  0
 20  2  1  1  0  0  0
 21  3  1  6  0  0  0
 22 27  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 23  1  0  0  0  0
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 24 10  1  1  0  0  0
 25 13  1  1  0  0  0
 22 14  1  6  0  0  0
 26 15  1  6  0  0  0
 27 17  1  1  0  0  0
 28 33  1  0  0  0  0
 32 33  2  0  0  0  0
 35 36  2  0  0  0  0
 33 36  1  0  0  0  0
 34 35  1  0  0  0  0
 32 34  1  0  0  0  0
 28 29  1  0  0  0  0
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 31 32  1  0  0  0  0
 30 38  1  0  0  0  0
 39 34  1  6  0  0  0
 28 37  2  0  0  0  0
 39 19  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054489

> <DATABASE_NAME>
MIME

> <SMILES>
NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5-,7-,8-,9+,10-,11-,14-,15-/m1/s1

> <INCHI_KEY>
MVMSCBBUIHUTGJ-LRJDVEEWSA-N

> <FORMULA>
C16H25N5O16P2

> <MOLECULAR_WEIGHT>
605.3411

> <EXACT_MASS>
605.077152801

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
48.04960643089578

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphinic acid

> <ALOGPS_LOGP>
-1.76

> <JCHEM_LOGP>
-5.287584132999999

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.176324364365109

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7325998238285534

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6484093801081894

> <JCHEM_POLAR_SURFACE_AREA>
327.4299999999999

> <JCHEM_REFRACTIVITY>
118.51129999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gdp-α-D-glucose

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007f91f7fb1d88>

HMDB0003351
     RDKit          3D
GDP-glucose
 64 67  0  0  0  0  0  0  0  0999 V2000
    9.5928   -0.5174    1.6974 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8489   -0.1833    0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5136   -0.2484    0.4784 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    0.0641   -0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4623    0.4683   -1.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5134    0.7087   -2.6760 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2976    0.4699   -2.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4614    0.0713   -0.8932 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4725   -0.2968    0.0658 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3401   -0.9013   -0.5253 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4325   -0.9783    0.5072 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0002   -1.0181    0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6393    0.1119   -0.6688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9838   -0.0392   -1.1190 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.0759    0.1316   -2.6376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9087    1.2287   -0.4595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6234   -1.5309   -0.7215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7395   -1.4787    0.5226 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.2573   -0.4563    1.5529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8019   -2.9662    1.3406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2980   -1.1043   -0.0048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8950   -0.2373    0.9009 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0888    0.9674    0.2455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0986    0.8535   -0.6934 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0789    1.9849   -1.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0874    1.8685   -2.6301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3968    0.8213    0.0869 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5074    0.8868   -0.7356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4061   -0.4475    0.8847 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4437   -0.3223    1.8338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1270   -0.7997    1.5284 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9949   -2.2084    1.4894 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6149    0.2363    1.3777 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0606   -0.1934    2.6287 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8022    0.9215    0.7124 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6267    1.5524    1.6097 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8501    0.5411   -1.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4334    0.9120   -2.7665 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4896    0.2138   -0.5900 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2422   -1.2059    2.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4989   -0.0632    1.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3526    0.5767   -2.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8742   -0.9284    0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6279   -1.9209    1.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8408   -1.9326   -0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3685   -1.0328    0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168    1.8406    0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9253   -3.4345    1.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1653   -0.0453    1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9786   -0.1345   -1.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1135    1.8988   -2.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0528    2.9714   -1.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8640    1.2631   -3.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3414    1.6827    0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8769    1.8217   -0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7587   -1.2616    0.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4050   -1.1877    2.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1845   -0.5536    2.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0278   -2.4894    0.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7371    0.8823    1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3516   -0.1760    3.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3861    1.5808   -0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7612    2.4908    1.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5327    0.2715   -0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
  5 37  1  0
 37 38  2  0
 37 39  1  0
 39  2  1  0
  8  4  1  0
 35  9  1  0
 31 22  1  0
  1 40  1  0
  1 41  1  0
  7 42  1  0
  9 43  1  1
 11 44  1  1
 12 45  1  0
 12 46  1  0
 16 47  1  0
 20 48  1  0
 22 49  1  1
 24 50  1  6
 25 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  1
 28 55  1  0
 29 56  1  6
 30 57  1  0
 31 58  1  1
 32 59  1  0
 33 60  1  1
 34 61  1  0
 35 62  1  6
 36 63  1  0
 39 64  1  0
M  END
Download

PDB for #<Metabolite:0x00007f91f7fb1d88>

HEADER    PROTEIN                                 30-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUN-20         0                                  
HETATM    1  O   UNK     0    8661.9088662.620   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0    8665.2538662.605   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0    8666.2028666.079   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    8667.5378665.310   0.000  0.00  0.00           O+0
HETATM    5  P   UNK     0    8668.8748666.079   0.000  0.00  0.00           P+0
HETATM    6  O   UNK     0    8670.5828665.104   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0    8668.1038667.417   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0    8669.6458667.417   0.000  0.00  0.00           O+0
HETATM    9  P   UNK     0    8672.2868666.083   0.000  0.00  0.00           P+0
HETATM   10  O   UNK     0    8673.6208665.318   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0    8671.5198667.425   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0    8673.0618667.425   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0    8676.2928663.776   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0    8676.2928669.942   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0    8678.9648665.318   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0    8677.6308670.709   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0    8678.9648668.400   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0    8663.6118666.232   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0    8662.8418663.862   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8664.3818663.862   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8664.8578665.326   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8676.2938668.396   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0    8674.9608667.626   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0    8674.9608666.086   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8676.2938665.316   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8677.6278666.086   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8677.6278667.626   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8657.0888666.286   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0    8656.6128664.821   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0    8657.6438663.677   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0    8659.1498663.997   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0    8659.6258665.462   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0    8658.5958666.606   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0    8661.0328666.088   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0    8660.8718667.620   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0    8659.3658667.940   0.000  0.00  0.00           N+0
HETATM   37  O   UNK     0    8656.0588667.431   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0    8657.1678662.212   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0    8662.3658665.318   0.000  0.00  0.00           C+0
CONECT    1   19                                                            
CONECT    2   20                                                            
CONECT    3    4   21                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5    9                                                       
CONECT    7    5                                                            
CONECT    8    5                                                            
CONECT    9    6   10   11   12                                             
CONECT   10    9   24                                                       
CONECT   11    9                                                            
CONECT   12    9                                                            
CONECT   13   25                                                            
CONECT   14   16   22                                                       
CONECT   15   26                                                            
CONECT   16   14                                                            
CONECT   17   27                                                            
CONECT   18   21   39                                                       
CONECT   19   20    1   39                                                  
CONECT   20   19   21    2                                                  
CONECT   21   20   18    3                                                  
CONECT   22   27   23   14                                                  
CONECT   23   22   24                                                       
CONECT   24   25   23   10                                                  
CONECT   25   24   26   13                                                  
CONECT   26   25   27   15                                                  
CONECT   27   22   26   17                                                  
CONECT   28   33   29   37                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   38                                                  
CONECT   31   30   32                                                       
CONECT   32   33   34   31                                                  
CONECT   33   28   32   36                                                  
CONECT   34   35   32   39                                                  
CONECT   35   36   34                                                       
CONECT   36   35   33                                                       
CONECT   37   28                                                            
CONECT   38   30                                                            
CONECT   39   34   19   18                                                  
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END
Download

3D PDB for #<Metabolite:0x00007f91f7fb1d88>

COMPND    HMDB0003351
HETATM    1  N1  UNL     1       9.593  -0.517   1.697  1.00  0.00           N  
HETATM    2  C1  UNL     1       8.849  -0.183   0.523  1.00  0.00           C  
HETATM    3  N2  UNL     1       7.514  -0.248   0.478  1.00  0.00           N  
HETATM    4  C2  UNL     1       6.798   0.064  -0.624  1.00  0.00           C  
HETATM    5  C3  UNL     1       7.462   0.468  -1.755  1.00  0.00           C  
HETATM    6  N3  UNL     1       6.513   0.709  -2.676  1.00  0.00           N  
HETATM    7  C4  UNL     1       5.298   0.470  -2.160  1.00  0.00           C  
HETATM    8  N4  UNL     1       5.461   0.071  -0.893  1.00  0.00           N  
HETATM    9  C5  UNL     1       4.472  -0.297   0.066  1.00  0.00           C  
HETATM   10  O1  UNL     1       3.340  -0.901  -0.525  1.00  0.00           O  
HETATM   11  C6  UNL     1       2.432  -0.978   0.507  1.00  0.00           C  
HETATM   12  C7  UNL     1       1.000  -1.018   0.059  1.00  0.00           C  
HETATM   13  O2  UNL     1       0.639   0.112  -0.669  1.00  0.00           O  
HETATM   14  P1  UNL     1      -0.984  -0.039  -1.119  1.00  0.00           P  
HETATM   15  O3  UNL     1      -1.076   0.132  -2.638  1.00  0.00           O  
HETATM   16  O4  UNL     1      -1.909   1.229  -0.459  1.00  0.00           O  
HETATM   17  O5  UNL     1      -1.623  -1.531  -0.722  1.00  0.00           O  
HETATM   18  P2  UNL     1      -2.740  -1.479   0.523  1.00  0.00           P  
HETATM   19  O6  UNL     1      -2.257  -0.456   1.553  1.00  0.00           O  
HETATM   20  O7  UNL     1      -2.802  -2.966   1.341  1.00  0.00           O  
HETATM   21  O8  UNL     1      -4.298  -1.104  -0.005  1.00  0.00           O  
HETATM   22  C8  UNL     1      -4.895  -0.237   0.901  1.00  0.00           C  
HETATM   23  O9  UNL     1      -5.089   0.967   0.245  1.00  0.00           O  
HETATM   24  C9  UNL     1      -6.099   0.853  -0.693  1.00  0.00           C  
HETATM   25  C10 UNL     1      -6.079   1.985  -1.696  1.00  0.00           C  
HETATM   26  O10 UNL     1      -7.087   1.868  -2.630  1.00  0.00           O  
HETATM   27  C11 UNL     1      -7.397   0.821   0.087  1.00  0.00           C  
HETATM   28  O11 UNL     1      -8.507   0.887  -0.736  1.00  0.00           O  
HETATM   29  C12 UNL     1      -7.406  -0.448   0.885  1.00  0.00           C  
HETATM   30  O12 UNL     1      -8.444  -0.322   1.834  1.00  0.00           O  
HETATM   31  C13 UNL     1      -6.127  -0.800   1.528  1.00  0.00           C  
HETATM   32  O13 UNL     1      -5.995  -2.208   1.489  1.00  0.00           O  
HETATM   33  C14 UNL     1       2.615   0.236   1.378  1.00  0.00           C  
HETATM   34  O14 UNL     1       3.061  -0.193   2.629  1.00  0.00           O  
HETATM   35  C15 UNL     1       3.802   0.922   0.712  1.00  0.00           C  
HETATM   36  O15 UNL     1       4.627   1.552   1.610  1.00  0.00           O  
HETATM   37  C16 UNL     1       8.850   0.541  -1.724  1.00  0.00           C  
HETATM   38  O16 UNL     1       9.433   0.912  -2.767  1.00  0.00           O  
HETATM   39  N5  UNL     1       9.490   0.214  -0.590  1.00  0.00           N  
HETATM   40  H1  UNL     1       9.242  -1.206   2.388  1.00  0.00           H  
HETATM   41  H2  UNL     1      10.499  -0.063   1.862  1.00  0.00           H  
HETATM   42  H3  UNL     1       4.353   0.577  -2.666  1.00  0.00           H  
HETATM   43  H4  UNL     1       4.874  -0.928   0.878  1.00  0.00           H  
HETATM   44  H5  UNL     1       2.628  -1.921   1.064  1.00  0.00           H  
HETATM   45  H6  UNL     1       0.841  -1.933  -0.549  1.00  0.00           H  
HETATM   46  H7  UNL     1       0.369  -1.033   0.972  1.00  0.00           H  
HETATM   47  H8  UNL     1      -1.317   1.841   0.070  1.00  0.00           H  
HETATM   48  H9  UNL     1      -1.925  -3.434   1.182  1.00  0.00           H  
HETATM   49  H10 UNL     1      -4.165  -0.045   1.710  1.00  0.00           H  
HETATM   50  H11 UNL     1      -5.979  -0.134  -1.178  1.00  0.00           H  
HETATM   51  H12 UNL     1      -5.113   1.899  -2.248  1.00  0.00           H  
HETATM   52  H13 UNL     1      -6.053   2.971  -1.196  1.00  0.00           H  
HETATM   53  H14 UNL     1      -6.864   1.263  -3.368  1.00  0.00           H  
HETATM   54  H15 UNL     1      -7.341   1.683   0.804  1.00  0.00           H  
HETATM   55  H16 UNL     1      -8.877   1.822  -0.646  1.00  0.00           H  
HETATM   56  H17 UNL     1      -7.759  -1.262   0.189  1.00  0.00           H  
HETATM   57  H18 UNL     1      -8.405  -1.188   2.351  1.00  0.00           H  
HETATM   58  H19 UNL     1      -6.184  -0.554   2.620  1.00  0.00           H  
HETATM   59  H20 UNL     1      -6.028  -2.489   0.522  1.00  0.00           H  
HETATM   60  H21 UNL     1       1.737   0.882   1.435  1.00  0.00           H  
HETATM   61  H22 UNL     1       2.352  -0.176   3.310  1.00  0.00           H  
HETATM   62  H23 UNL     1       3.386   1.581  -0.064  1.00  0.00           H  
HETATM   63  H24 UNL     1       4.761   2.491   1.279  1.00  0.00           H  
HETATM   64  H25 UNL     1      10.533   0.272  -0.576  1.00  0.00           H  
CONECT    1    2   40   41
CONECT    2    3    3   39
CONECT    3    4
CONECT    4    5    5    8
CONECT    5    6   37
CONECT    6    7    7
CONECT    7    8   42
CONECT    8    9
CONECT    9   10   35   43
CONECT   10   11
CONECT   11   12   33   44
CONECT   12   13   45   46
CONECT   13   14
CONECT   14   15   15   16   17
CONECT   16   47
CONECT   17   18
CONECT   18   19   19   20   21
CONECT   20   48
CONECT   21   22
CONECT   22   23   31   49
CONECT   23   24
CONECT   24   25   27   50
CONECT   25   26   51   52
CONECT   26   53
CONECT   27   28   29   54
CONECT   28   55
CONECT   29   30   31   56
CONECT   30   57
CONECT   31   32   58
CONECT   32   59
CONECT   33   34   35   60
CONECT   34   61
CONECT   35   36   62
CONECT   36   63
CONECT   37   38   38   39
CONECT   39   64
END
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SMILES for #<Metabolite:0x00007f91f7fb1d88>

NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)C(=O)N1
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INCHI for #<Metabolite:0x00007f91f7fb1d88>

InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5-,7-,8-,9+,10-,11-,14-,15-/m1/s1
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Synonyms
ValueSource
(GDP-GLC)1ChEBI
GDP-D-glucoseChEBI
GDPGChEBI
Guanosine diphosphate glucoseChEBI
Guanosine diphosphoglucoseChEBI
Guanosine diphosphoric acid glucoseGenerator
GDP-alpha-D-glucoseHMDB
Guanosine 5-pyrophosphateHMDB
P-alpha-D-Glucopyranosyl esterHMDB
GDP GlucoseMeSH, HMDB
Guanosine diphosphate glucose, (D)-isomerMeSH, HMDB
GDP-glucoseChEBI
GDP-a-D-GlucoseGenerator, HMDB
GDP-α-D-glucoseGenerator, HMDB
Guanosine 5'-diphosphate glucoseHMDB
Guanosine 5'-diphosphate-D-glucoseHMDB
Guanosine 5’-diphosphate glucoseHMDB
Guanosine 5’-diphosphate-D-glucoseHMDB
Guanosine diphosphate D-glucoseHMDB
Guanosine 5'-(trihydrogen diphosphate), P'-a-D-glucopyranosyl esterHMDB
Guanosine 5'-(trihydrogen diphosphate), P'-alpha-D-glucopyranosyl esterHMDB
Guanosine 5'-(trihydrogen diphosphate), P'-α-D-glucopyranosyl esterHMDB
Guanosine 5'-(trihydrogen diphosphoric acid), P'-a-D-glucopyranosyl esterHMDB
Guanosine 5'-(trihydrogen diphosphoric acid), P'-alpha-D-glucopyranosyl esterHMDB
Guanosine 5'-(trihydrogen diphosphoric acid), P'-α-D-glucopyranosyl esterHMDB
Guanosine 5’-(trihydrogen diphosphate), P’-a-D-glucopyranosyl esterHMDB
Guanosine 5’-(trihydrogen diphosphate), P’-α-D-glucopyranosyl esterHMDB
Guanosine 5’-(trihydrogen diphosphoric acid), P’-a-D-glucopyranosyl esterHMDB
Guanosine 5’-(trihydrogen diphosphoric acid), P’-α-D-glucopyranosyl esterHMDB
Molecular FormulaC16H25N5O16P2
Average Mass605.3411
Monoisotopic Mass605.077152801
IUPAC Name[({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphinic acid
Traditional Namegdp-α-D-glucose
CAS Registry NumberNot Available
SMILES
NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)C(=O)N1
InChI Identifier
InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5-,7-,8-,9+,10-,11-,14-,15-/m1/s1
InChI KeyMVMSCBBUIHUTGJ-LRJDVEEWSA-N