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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 07:02:30 UTC

Update Date

2021-09-24 07:02:30 UTC

HMDB ID

HMDB0304084

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-phospho-4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol

Description

4-diphosphocytidyl-2-c-methyl-d-erythritol 2-phosphate, also known as 4-dpcmep, is a member of the class of compounds known as pyrimidine ribonucleoside diphosphates. Pyrimidine ribonucleoside diphosphates are pyrimidine ribonucleotides with diphosphate group linked to the ribose moiety. 4-diphosphocytidyl-2-c-methyl-d-erythritol 2-phosphate is slightly soluble (in water) and a moderately acidic compound (based on its pKa). 4-diphosphocytidyl-2-c-methyl-d-erythritol 2-phosphate can be found in a number of food items such as maitake, sunflower, allspice, and chives, which makes 4-diphosphocytidyl-2-c-methyl-d-erythritol 2-phosphate a potential biomarker for the consumption of these food products. 4-diphosphocytidyl-2-c-methyl-d-erythritol 2-phosphate may be a unique E.coli metabolite.

Structure

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


  Mrv0541 08131209232D          

 42 43  0  0  0  0            999 V2000
    8.2828    3.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7044   -3.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032   -0.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0717    2.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7729    4.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -0.5465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2432    3.7011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8839   -3.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0837   -0.5465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3387   -1.3312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0333   -1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0278    3.9561    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3990   -4.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484   -2.5798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538   -1.9986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9659    4.9122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6977   -1.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1555    5.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7910    4.8464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1770    5.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4143   -0.0143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9044    1.5549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9225    1.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3086    2.0038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3748    0.5154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2871    2.6392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -1.3312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8125    4.2110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1155    1.8322    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9547    0.2683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5238   -1.2021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  7  4  1  1  0  0  0
  8  5  1  0  0  0  0
  9  2  1  0  0  0  0
 10  7  1  0  0  0  0
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 14  1  1  1  0  0  0
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 16  9  1  0  0  0  0
 16 13  2  0  0  0  0
 17  3  1  0  0  0  0
 12 17  1  1  0  0  0
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 18  6  1  0  0  0  0
  8 19  1  6  0  0  0
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 11 21  1  6  0  0  0
 22 13  1  0  0  0  0
 30  4  1  0  0  0  0
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 32 12  1  0  0  0  0
 14 33  1  6  0  0  0
 35 23  1  0  0  0  0
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 37 34  1  0  0  0  0
  7 38  1  6  0  0  0
  8 39  1  6  0  0  0
 10 40  1  1  0  0  0
 11 41  1  1  0  0  0
 12 42  1  6  0  0  0
M  END

HMDB0304084
     RDKit          3D
2-phospho-4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol
 63 64  0  0  0  0  0  0  0  0999 V2000
    6.6735    0.7336   -1.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2238    0.2522    0.2190 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8531   -1.2498   -0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0336   -1.7290   -0.7270 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0394    1.4356    2.4243 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7401    1.0022    0.0047 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7424    2.8270    0.6700 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2167    1.0521    0.7745 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7712    0.4322    2.0177 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8769    1.2006    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0309    2.4438   -0.7655 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8860    1.5213   -0.7543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9689   -2.0333   -0.2285 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5733   -2.9466    0.5995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5476   -2.5158   -0.5696 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2313   -3.5728    0.3169 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7023    0.4522   -1.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5450    1.8582   -1.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2068    1.4389   -1.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4635    2.0548   -1.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2697   -3.4947    0.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  1
  5  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  2 10  1  0
 10 11  1  0
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 29 30  2  3
 29 31  1  0
 31 32  2  0
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 32 26  1  0
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 37 63  1  0
M  END


  Mrv0541 08131209232D          

 42 43  0  0  0  0            999 V2000
    8.2828    3.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7044   -3.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7729    4.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -0.5465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 17 13  1  0  0  0  0
 18  6  1  0  0  0  0
  8 19  1  6  0  0  0
 10 20  1  6  0  0  0
 11 21  1  6  0  0  0
 22 13  1  0  0  0  0
 30  4  1  0  0  0  0
 31  5  1  0  0  0  0
 32  7  1  0  0  0  0
 32 12  1  0  0  0  0
 14 33  1  6  0  0  0
 35 23  1  0  0  0  0
 35 24  1  0  0  0  0
 35 25  2  0  0  0  0
 35 33  1  0  0  0  0
 36 26  1  0  0  0  0
 36 27  2  0  0  0  0
 36 30  1  0  0  0  0
 36 34  1  0  0  0  0
 37 28  1  0  0  0  0
 37 29  2  0  0  0  0
 37 31  1  0  0  0  0
 37 34  1  0  0  0  0
  7 38  1  6  0  0  0
  8 39  1  6  0  0  0
 10 40  1  1  0  0  0
 11 41  1  1  0  0  0
 12 42  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0304084

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](O)(COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=CC(=N)N=C2O)[C@]([H])(O)[C@]1([H])O)[C@](C)(CO)OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H26N3O17P3/c1-14(6-18,33-35(23,24)25)8(19)5-31-37(28,29)34-36(26,27)30-4-7-10(20)11(21)12(32-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21H,4-6H2,1H3,(H,26,27)(H,28,29)(H2,15,16,22)(H2,23,24,25)/t7-,8-,10-,11-,12-,14+/m1/s1

> <INCHI_KEY>
HTJXTKBIUVFUAR-XHIBXCGHSA-N

> <FORMULA>
C14H26N3O17P3

> <MOLECULAR_WEIGHT>
601.2874

> <EXACT_MASS>
601.047505957

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
48.74194359302888

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R)-4-({[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,3-dihydroxy-2-methylbutan-2-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.13

> <JCHEM_LOGP>
-5.5237339314104

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.9134741150524555

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0509840675366178

> <JCHEM_PKA_STRONGEST_BASIC>
1.847721275379889

> <JCHEM_POLAR_SURFACE_AREA>
318.88000000000005

> <JCHEM_REFRACTIVITY>
125.91379999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R)-4-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-iminopyrimidin-1-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-1,3-dihydroxy-2-methylbutan-2-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304084
     RDKit          3D
2-phospho-4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol
 63 64  0  0  0  0  0  0  0  0999 V2000
    6.6735    0.7336   -1.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2238    0.2522    0.2190 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8531   -1.2498   -0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0336   -1.7290   -0.7270 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3521    0.0628    1.0251 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3993    1.3554    1.0745 P   0  0  0  0  0  5  0  0  0  0  0  0
    9.0394    1.4356    2.4243 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7401    1.0022    0.0047 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7424    2.8270    0.6700 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2167    1.0521    0.7745 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7712    0.4322    2.0177 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8769    1.2006    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979   -0.1185   -0.0564 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8134   -0.1440    0.5530 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.3173    1.1916    0.9776 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0745   -1.0053    2.0900 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8238   -1.1101   -0.3041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4812   -0.2912   -0.9614 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.1613    0.5362   -2.0959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2668    0.5930    0.3031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6117   -1.5741   -1.3636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8391   -0.8554   -1.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6695   -1.3905   -0.2186 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4855   -0.3107    0.1227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6767   -0.7797    0.5758 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6368    0.2989    0.2272 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9343    0.1522    0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8011    1.1999    0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2984    2.2900   -0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1526    3.2346   -0.7628 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0309    2.4438   -0.7655 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2196    1.3927   -0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8860    1.5213   -0.7543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9689   -2.0333   -0.2285 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5733   -2.9466    0.5995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5476   -2.5158   -0.5696 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2313   -3.5728    0.3169 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7023    0.4522   -1.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5450    1.8582   -1.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9810    0.3144   -1.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0458   -1.3621   -0.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8229   -1.8166    0.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8465   -1.7353   -1.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7504   -0.0106    0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8421    3.5324    1.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4889    2.0446    1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5632    0.1470    2.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2068    1.4389   -1.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2754    1.9659    0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7513   -1.7203    1.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2113    0.0706    1.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6995    0.1718   -1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3463   -1.2808   -2.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9207   -1.6274    0.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7151   -0.9817    1.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2688   -0.7150    1.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8579    1.1375    0.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9923    4.1031   -1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4635    2.0548   -1.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5231   -1.8230   -1.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9588   -3.4172    1.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4712   -2.8878   -1.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2697   -3.4947    0.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  1
  5  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  2 10  1  0
 10 11  1  0
 10 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
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  3
 29 31  1  0
 31 32  2  0
 32 33  1  0
 25 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 23  1  0
 32 26  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  1
 11 47  1  0
 12 48  1  0
 12 49  1  0
 16 50  1  0
 20 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  1
 25 55  1  1
 27 56  1  0
 28 57  1  0
 30 58  1  0
 33 59  1  0
 34 60  1  6
 35 61  1  0
 36 62  1  6
 37 63  1  0
M  END

HEADER    PROTEIN                                 13-AUG-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-AUG-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   35  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   36  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   37  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   38  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1   14                                                            
CONECT    2    3    9                                                       
CONECT    3    2   17                                                       
CONECT    4    7   30                                                       
CONECT    5    8   31                                                       
CONECT    6   14   18                                                       
CONECT    7    4   10   32   38                                             
CONECT    8    5   14   19   39                                             
CONECT    9    2   15   16                                                  
CONECT   10    7   11   20   40                                             
CONECT   11   10   12   21   41                                             
CONECT   12   11   17   32   42                                             
CONECT   13   16   17   22                                                  
CONECT   14    1    6    8   33                                             
CONECT   15    9                                                            
CONECT   16    9   13                                                       
CONECT   17    3   12   13                                                  
CONECT   18    6                                                            
CONECT   19    8                                                            
CONECT   20   10                                                            
CONECT   21   11                                                            
CONECT   22   13                                                            
CONECT   23   35                                                            
CONECT   24   35                                                            
CONECT   25   35                                                            
CONECT   26   36                                                            
CONECT   27   36                                                            
CONECT   28   37                                                            
CONECT   29   37                                                            
CONECT   30    4   36                                                       
CONECT   31    5   37                                                       
CONECT   32    7   12                                                       
CONECT   33   14   35                                                       
CONECT   34   36   37                                                       
CONECT   35   23   24   25   33                                             
CONECT   36   26   27   30   34                                             
CONECT   37   28   29   31   34                                             
CONECT   38    7                                                            
CONECT   39    8                                                            
CONECT   40   10                                                            
CONECT   41   11                                                            
CONECT   42   12                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   86    0
END

COMPND    HMDB0304084
HETATM    1  C1  UNL     1       6.673   0.734  -1.167  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.224   0.252   0.219  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.853  -1.250  -0.073  1.00  0.00           C  
HETATM    4  O1  UNL     1       7.034  -1.729  -0.727  1.00  0.00           O  
HETATM    5  O2  UNL     1       7.352   0.063   1.025  1.00  0.00           O  
HETATM    6  P1  UNL     1       8.399   1.355   1.075  1.00  0.00           P  
HETATM    7  O3  UNL     1       9.039   1.436   2.424  1.00  0.00           O  
HETATM    8  O4  UNL     1       9.740   1.002   0.005  1.00  0.00           O  
HETATM    9  O5  UNL     1       7.742   2.827   0.670  1.00  0.00           O  
HETATM   10  C4  UNL     1       5.217   1.052   0.775  1.00  0.00           C  
HETATM   11  O6  UNL     1       4.771   0.432   2.018  1.00  0.00           O  
HETATM   12  C5  UNL     1       3.877   1.201   0.019  1.00  0.00           C  
HETATM   13  O7  UNL     1       3.398  -0.118  -0.056  1.00  0.00           O  
HETATM   14  P2  UNL     1       1.813  -0.144   0.553  1.00  0.00           P  
HETATM   15  O8  UNL     1       1.317   1.192   0.978  1.00  0.00           O  
HETATM   16  O9  UNL     1       2.075  -1.005   2.090  1.00  0.00           O  
HETATM   17  O10 UNL     1       0.824  -1.110  -0.304  1.00  0.00           O  
HETATM   18  P3  UNL     1      -0.481  -0.291  -0.961  1.00  0.00           P  
HETATM   19  O11 UNL     1      -0.161   0.536  -2.096  1.00  0.00           O  
HETATM   20  O12 UNL     1      -1.267   0.593   0.303  1.00  0.00           O  
HETATM   21  O13 UNL     1      -1.612  -1.574  -1.364  1.00  0.00           O  
HETATM   22  C6  UNL     1      -2.839  -0.855  -1.342  1.00  0.00           C  
HETATM   23  C7  UNL     1      -3.669  -1.390  -0.219  1.00  0.00           C  
HETATM   24  O14 UNL     1      -4.486  -0.311   0.123  1.00  0.00           O  
HETATM   25  C8  UNL     1      -5.677  -0.780   0.576  1.00  0.00           C  
HETATM   26  N1  UNL     1      -6.637   0.299   0.227  1.00  0.00           N  
HETATM   27  C9  UNL     1      -7.934   0.152   0.573  1.00  0.00           C  
HETATM   28  C10 UNL     1      -8.801   1.200   0.206  1.00  0.00           C  
HETATM   29  C11 UNL     1      -8.298   2.290  -0.447  1.00  0.00           C  
HETATM   30  N2  UNL     1      -9.153   3.235  -0.763  1.00  0.00           N  
HETATM   31  N3  UNL     1      -7.031   2.444  -0.765  1.00  0.00           N  
HETATM   32  C12 UNL     1      -6.220   1.393  -0.411  1.00  0.00           C  
HETATM   33  O15 UNL     1      -4.886   1.521  -0.754  1.00  0.00           O  
HETATM   34  C13 UNL     1      -5.969  -2.033  -0.228  1.00  0.00           C  
HETATM   35  O16 UNL     1      -6.573  -2.947   0.599  1.00  0.00           O  
HETATM   36  C14 UNL     1      -4.548  -2.516  -0.570  1.00  0.00           C  
HETATM   37  O17 UNL     1      -4.231  -3.573   0.317  1.00  0.00           O  
HETATM   38  H1  UNL     1       7.702   0.452  -1.402  1.00  0.00           H  
HETATM   39  H2  UNL     1       6.545   1.858  -1.176  1.00  0.00           H  
HETATM   40  H3  UNL     1       5.981   0.314  -1.901  1.00  0.00           H  
HETATM   41  H4  UNL     1       5.046  -1.362  -0.760  1.00  0.00           H  
HETATM   42  H5  UNL     1       5.823  -1.817   0.885  1.00  0.00           H  
HETATM   43  H6  UNL     1       6.847  -1.735  -1.706  1.00  0.00           H  
HETATM   44  H7  UNL     1       9.750  -0.011   0.010  1.00  0.00           H  
HETATM   45  H8  UNL     1       7.842   3.532   1.385  1.00  0.00           H  
HETATM   46  H9  UNL     1       5.489   2.045   1.092  1.00  0.00           H  
HETATM   47  H10 UNL     1       5.563   0.147   2.461  1.00  0.00           H  
HETATM   48  H11 UNL     1       4.207   1.439  -1.033  1.00  0.00           H  
HETATM   49  H12 UNL     1       3.275   1.966   0.377  1.00  0.00           H  
HETATM   50  H13 UNL     1       2.751  -1.720   1.761  1.00  0.00           H  
HETATM   51  H14 UNL     1      -1.211   0.071   1.130  1.00  0.00           H  
HETATM   52  H15 UNL     1      -2.699   0.172  -1.499  1.00  0.00           H  
HETATM   53  H16 UNL     1      -3.346  -1.281  -2.322  1.00  0.00           H  
HETATM   54  H17 UNL     1      -2.921  -1.627   0.606  1.00  0.00           H  
HETATM   55  H18 UNL     1      -5.715  -0.982   1.644  1.00  0.00           H  
HETATM   56  H19 UNL     1      -8.269  -0.715   1.066  1.00  0.00           H  
HETATM   57  H20 UNL     1      -9.858   1.137   0.443  1.00  0.00           H  
HETATM   58  H21 UNL     1      -8.992   4.103  -1.233  1.00  0.00           H  
HETATM   59  H22 UNL     1      -4.464   2.055  -1.473  1.00  0.00           H  
HETATM   60  H23 UNL     1      -6.523  -1.823  -1.144  1.00  0.00           H  
HETATM   61  H24 UNL     1      -5.959  -3.417   1.183  1.00  0.00           H  
HETATM   62  H25 UNL     1      -4.471  -2.888  -1.599  1.00  0.00           H  
HETATM   63  H26 UNL     1      -3.270  -3.495   0.608  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3    5   10
CONECT    3    4   41   42
CONECT    4   43
CONECT    5    6
CONECT    6    7    7    8    9
CONECT    8   44
CONECT    9   45
CONECT   10   11   12   46
CONECT   11   47
CONECT   12   13   48   49
CONECT   13   14
CONECT   14   15   15   16   17
CONECT   16   50
CONECT   17   18
CONECT   18   19   19   20   21
CONECT   20   51
CONECT   21   22
CONECT   22   23   52   53
CONECT   23   24   36   54
CONECT   24   25
CONECT   25   26   34   55
CONECT   26   27   32
CONECT   27   28   28   56
CONECT   28   29   57
CONECT   29   30   30   31
CONECT   30   58
CONECT   31   32   32
CONECT   32   33
CONECT   33   59
CONECT   34   35   36   60
CONECT   35   61
CONECT   36   37   62
CONECT   37   63
END

HMDB0304084
     RDKit          3D
2-phospho-4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol
 63 64  0  0  0  0  0  0  0  0999 V2000
    6.6735    0.7336   -1.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2238    0.2522    0.2190 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8531   -1.2498   -0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0336   -1.7290   -0.7270 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3521    0.0628    1.0251 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3993    1.3554    1.0745 P   0  0  0  0  0  5  0  0  0  0  0  0
    9.0394    1.4356    2.4243 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7401    1.0022    0.0047 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7424    2.8270    0.6700 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2167    1.0521    0.7745 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7712    0.4322    2.0177 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8769    1.2006    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979   -0.1185   -0.0564 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8134   -0.1440    0.5530 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.3173    1.1916    0.9776 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0745   -1.0053    2.0900 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8238   -1.1101   -0.3041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4812   -0.2912   -0.9614 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.1613    0.5362   -2.0959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2668    0.5930    0.3031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6117   -1.5741   -1.3636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8391   -0.8554   -1.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6695   -1.3905   -0.2186 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4855   -0.3107    0.1227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6767   -0.7797    0.5758 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6368    0.2989    0.2272 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9343    0.1522    0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8011    1.1999    0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2984    2.2900   -0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1526    3.2346   -0.7628 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0309    2.4438   -0.7655 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2196    1.3927   -0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8860    1.5213   -0.7543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9689   -2.0333   -0.2285 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5733   -2.9466    0.5995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5476   -2.5158   -0.5696 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2313   -3.5728    0.3169 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7023    0.4522   -1.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5450    1.8582   -1.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9810    0.3144   -1.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0458   -1.3621   -0.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8229   -1.8166    0.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8465   -1.7353   -1.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7504   -0.0106    0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8421    3.5324    1.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4889    2.0446    1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5632    0.1470    2.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2068    1.4389   -1.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2754    1.9659    0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7513   -1.7203    1.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2113    0.0706    1.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6995    0.1718   -1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3463   -1.2808   -2.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9207   -1.6274    0.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7151   -0.9817    1.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2688   -0.7150    1.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8579    1.1375    0.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9923    4.1031   -1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4635    2.0548   -1.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5231   -1.8230   -1.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9588   -3.4172    1.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4712   -2.8878   -1.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2697   -3.4947    0.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  1
  5  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  2 10  1  0
 10 11  1  0
 10 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
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  3
 29 31  1  0
 31 32  2  0
 32 33  1  0
 25 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 23  1  0
 32 26  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  1
 11 47  1  0
 12 48  1  0
 12 49  1  0
 16 50  1  0
 20 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  1
 25 55  1  1
 27 56  1  0
 28 57  1  0
 30 58  1  0
 33 59  1  0
 34 60  1  6
 35 61  1  0
 36 62  1  6
 37 63  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Phospho-4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol	ChEBI
4-CDP-2-C-Methyl-D-erythritol 2-phosphoric acid	Generator
4-Diphosphocytidyl-2-C-methyl-D-erythritol 2-phosphate	MeSH
4-Diphosphocytidyl-2C methylerythritol 2-phosphate	MeSH
4-DPCMEP	MeSH

Chemical Formula

C₁₄H₂₆N₃O₁₇P₃

Average Molecular Weight

601.2874

Monoisotopic Molecular Weight

601.047505957

IUPAC Name

{[(2S,3R)-4-({[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,3-dihydroxy-2-methylbutan-2-yl]oxy}phosphonic acid

Traditional Name

[(2S,3R)-4-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-iminopyrimidin-1-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-1,3-dihydroxy-2-methylbutan-2-yl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

[H][C@@](O)(COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=CC(=N)N=C2O)[C@]([H])(O)[C@]1([H])O)[C@](C)(CO)OP(O)(O)=O

InChI Identifier

InChI=1S/C14H26N3O17P3/c1-14(6-18,33-35(23,24)25)8(19)5-31-37(28,29)34-36(26,27)30-4-7-10(20)11(21)12(32-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21H,4-6H2,1H3,(H,26,27)(H,28,29)(H2,15,16,22)(H2,23,24,25)/t7-,8-,10-,11-,12-,14+/m1/s1

InChI Key

HTJXTKBIUVFUAR-XHIBXCGHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidine ribonucleoside diphosphates. These are pyrimidine ribonucleotides with diphosphate group linked to the ribose moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleotides

Sub Class

Pyrimidine ribonucleotides

Direct Parent

Pyrimidine ribonucleoside diphosphates

Alternative Parents

Substituents

Pyrimidine ribonucleoside diphosphate
Pentose-5-phosphate
Pentose phosphate
Glycosyl compound
N-glycosyl compound
Pentose monosaccharide
Monosaccharide phosphate
Organic pyrophosphate
Aminopyrimidine
Pyrimidone
Monoalkyl phosphate
Hydropyrimidine
Phosphoric acid ester
Monosaccharide
Alkyl phosphate
Imidolactam
Pyrimidine
Organic phosphoric acid derivative
Tetrahydrofuran
Heteroaromatic compound
Secondary alcohol
Oxacycle
Azacycle
Organoheterocyclic compound
Organonitrogen compound
Organic nitrogen compound
Amine
Alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Primary amine
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

alditol 4-phosphate (CHEBI:16840 )
tetritol phosphate (CHEBI:16840 )
nucleotide-alditol (CHEBI:16840 )

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.1	ALOGPS
logP	-5.5	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	1.05	ChemAxon
pKa (Strongest Basic)	1.85	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	318.88 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	125.91 m³·mol⁻¹	ChemAxon
Polarizability	48.74 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	213.841	32859911
AllCCS	[M+H-H2O]+	212.792	32859911
AllCCS	[M+Na]+	215.032	32859911
AllCCS	[M+NH4]+	214.772	32859911
AllCCS	[M-H]-	213.384	32859911
AllCCS	[M+Na-2H]-	215.005	32859911
AllCCS	[M+HCOO]-	216.917	32859911
DeepCCS	[M+H]+	193.112	30932474
DeepCCS	[M-H]-	191.217	30932474
DeepCCS	[M-2H]-	225.356	30932474
DeepCCS	[M+Na]+	199.269	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-phospho-4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol 10V, Positive-QTOF	splash10-03di-1900010000-23a4ee9860d27e357bb0	2015-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-phospho-4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol 20V, Positive-QTOF	splash10-03di-1900000000-ac2d62a2bad3cc2b9d09	2015-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-phospho-4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol 40V, Positive-QTOF	splash10-03di-8910000000-9ba03b1df6c8e4cd78c6	2015-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-phospho-4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol 10V, Negative-QTOF	splash10-0w29-4901043000-b5fbdc577444608870da	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-phospho-4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol 20V, Negative-QTOF	splash10-056r-9707010000-50a4154a2160feaa8e43	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-phospho-4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol 40V, Negative-QTOF	splash10-06vi-8901000000-f3de08e80f369b37214b	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-phospho-4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol 10V, Positive-QTOF	splash10-0iki-0701950000-d50de926a1237731da68	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-phospho-4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol 20V, Positive-QTOF	splash10-11du-0369510000-7ace2294597d54078311	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-phospho-4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol 40V, Positive-QTOF	splash10-01po-2921000000-f1b8973000761f3a4a34	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-phospho-4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol 10V, Negative-QTOF	splash10-0fba-9000002000-c8e06b15056788858ac0	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-phospho-4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol 20V, Negative-QTOF	splash10-0ufr-5023394000-0ad792e06c3cdbf5ecc6	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-phospho-4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol 40V, Negative-QTOF	splash10-004i-9023000000-396f60d46e0f9a402d6e	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01859

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB030358

KNApSAcK ID

Not Available

Chemspider ID

391472

KEGG Compound ID

C11436

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

443200

PDB ID

Not Available

ChEBI ID

16840

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 2-phospho-4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol (HMDB0304084)

MOL for HMDB0304084 (2-phospho-4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol)

3D MOL for HMDB0304084 (2-phospho-4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol)

3D SDF for HMDB0304084 (2-phospho-4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol)

3D-SDF for HMDB0304084 (2-phospho-4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol)

PDB for HMDB0304084 (2-phospho-4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol)

3D PDB for HMDB0304084 (2-phospho-4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol)

SMILES for HMDB0304084 (2-phospho-4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol)

INCHI for HMDB0304084 (2-phospho-4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol)

Structure for HMDB0304084 (2-phospho-4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol)

3D Structure for HMDB0304084 (2-phospho-4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra