MiMeDB: Showing metabocard for CDP-glycerol (MMDBc0048975)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-04-29 22:17:04 UTC

Update Date

2024-04-30 20:37:49 UTC

Metabolite ID

MMDBc0048975

Metabolite Identification

Common Name

CDP-glycerol

Description

CDP-glycerol, also known as CDP glycerols, belongs to the class of organic compounds known as cdp-glycerols. These are glycerolipids with a cytidine diphosphate attached to the oxygen O1 or O2 of the glycerol part. As is the case with diacylglycerols, phosphatidylserines can have many different combinations of fatty acids of varying lengths and saturation attached to the C-1 and C-2 atoms. CDP-glycerol is a strong basic compound (based on its pKa).

Structure

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


  Mrv0541 06301311532D          

 30 31  0  0  0  0            999 V2000
   16.6588   -4.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8383   -4.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9463   -4.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3752   -4.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6621   -4.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6608   -4.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3765   -4.7642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1437   -4.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4628   -5.5846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2697   -5.7562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6822   -5.0417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9877   -5.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9642   -4.6967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8081   -5.5367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5027   -4.9555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2318   -4.7642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6608   -5.5892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8497   -6.1367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6053   -6.5098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6521   -6.3766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3917   -3.6372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2167   -5.0661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6456   -3.6372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8206   -5.0661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0897   -4.7642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9476   -4.7642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1302   -4.4286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5187   -3.9392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8042   -4.3517    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.2331   -4.3517    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  1  0  0  0
  8  1  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 13  8  2  0  0  0  0
 14  8  1  0  0  0  0
 14 12  2  0  0  0  0
 15  2  1  0  0  0  0
 11 15  1  1  0  0  0
 15 12  1  0  0  0  0
 16  3  1  0  0  0  0
 17  6  1  0  0  0  0
  9 18  1  6  0  0  0
 10 19  1  6  0  0  0
 20 12  1  0  0  0  0
 25  4  1  0  0  0  0
 26  5  1  0  0  0  0
 27  7  1  0  0  0  0
 27 11  1  0  0  0  0
 29 21  1  0  0  0  0
 29 22  2  0  0  0  0
 29 25  1  0  0  0  0
 29 28  1  0  0  0  0
 30 23  1  0  0  0  0
 30 24  2  0  0  0  0
 30 26  1  0  0  0  0
 30 28  1  0  0  0  0
M  END

HMDB0059599
     RDKit          3D
CDP-glycerol
 51 52  0  0  0  0  0  0  0  0999 V2000
    8.7594    0.6489    0.9144 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5359    0.4950    0.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5107    0.2019    1.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2277    0.0546    0.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9569    0.1905   -0.4342 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6462    0.0461   -0.9988 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7881    1.0540   -0.6177 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4995    0.6421   -0.8235 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5738    1.0212    0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149    0.5714    0.0440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7641    0.9778    1.2971 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.9305    1.4191    2.4780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7822    2.2515    0.8400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6653   -0.3640    1.8071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2596   -1.2577    0.5118 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.7499   -2.6885    0.5456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8376   -0.5455   -0.9560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9400   -1.3249    0.6528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4577   -0.0776    1.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9653   -0.2031    1.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3281   -1.1721    2.0950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5396   -0.6239   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2054    0.3158   -1.1611 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4988   -0.8649   -0.9398 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4733   -1.2330   -2.2892 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170   -1.1883   -0.4496 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4169   -2.3303   -1.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9848    0.4790   -1.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8107    0.6397   -2.6192 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2445    0.6268   -0.7759 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5115    0.8721    0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7386    0.0936    2.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4381   -0.1756    1.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6755   -0.1069   -2.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0779    1.0907   -1.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900    0.5136    1.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5986    2.1140    0.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8983    2.2896   -0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6402   -0.1315   -1.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1642    0.6388    0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0551    0.2024    2.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3797    0.7845    1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9010   -0.8391    2.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6272   -0.8074   -0.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0865   -1.5838   -0.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3155    0.1245   -1.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7348   -1.3566   -0.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9758   -0.6150   -2.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9385   -1.2149    0.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3023   -2.1540   -1.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4823    1.5314   -3.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
  8 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
  5 28  1  0
 28 29  1  0
 28 30  2  0
 30  2  1  0
 26  6  1  0
  1 31  1  0
  3 32  1  0
  4 33  1  0
  6 34  1  6
  8 35  1  6
  9 36  1  0
  9 37  1  0
 13 38  1  0
 17 39  1  0
 19 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  1
 25 48  1  0
 26 49  1  1
 27 50  1  0
 29 51  1  0
M  END


  Mrv0541 06301311532D          

 30 31  0  0  0  0            999 V2000
   16.6588   -4.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8383   -4.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9463   -4.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3752   -4.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6621   -4.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6608   -4.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3765   -4.7642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1437   -4.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4628   -5.5846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2697   -5.7562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6822   -5.0417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9877   -5.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9642   -4.6967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8081   -5.5367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5027   -4.9555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2318   -4.7642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6608   -5.5892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8497   -6.1367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6053   -6.5098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6521   -6.3766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3917   -3.6372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2167   -5.0661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6456   -3.6372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8206   -5.0661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0897   -4.7642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9476   -4.7642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1302   -4.4286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5187   -3.9392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8042   -4.3517    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.2331   -4.3517    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  1  0  0  0
  8  1  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 13  8  2  0  0  0  0
 14  8  1  0  0  0  0
 14 12  2  0  0  0  0
 15  2  1  0  0  0  0
 11 15  1  1  0  0  0
 15 12  1  0  0  0  0
 16  3  1  0  0  0  0
 17  6  1  0  0  0  0
  9 18  1  6  0  0  0
 10 19  1  6  0  0  0
 20 12  1  0  0  0  0
 25  4  1  0  0  0  0
 26  5  1  0  0  0  0
 27  7  1  0  0  0  0
 27 11  1  0  0  0  0
 29 21  1  0  0  0  0
 29 22  2  0  0  0  0
 29 25  1  0  0  0  0
 29 28  1  0  0  0  0
 30 23  1  0  0  0  0
 30 24  2  0  0  0  0
 30 26  1  0  0  0  0
 30 28  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0048975

> <DATABASE_NAME>
MIME

> <SMILES>
OCC(O)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H21N3O13P2/c13-8-1-2-15(12(20)14-8)11-10(19)9(18)7(27-11)5-26-30(23,24)28-29(21,22)25-4-6(17)3-16/h1-2,6-7,9-11,16-19H,3-5H2,(H,21,22)(H,23,24)(H2,13,14,20)/t6?,7-,9-,10-,11-/m1/s1

> <INCHI_KEY>
HHPOUCCVONEPRK-JANFQQFMSA-N

> <FORMULA>
C12H21N3O13P2

> <MOLECULAR_WEIGHT>
477.255

> <EXACT_MASS>
477.054960797

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
39.3117063002003

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.00

> <JCHEM_LOGP>
-4.244904802955526

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.5446881920674165

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7746851799319234

> <JCHEM_PKA_STRONGEST_BASIC>
3.3446386965457173

> <JCHEM_POLAR_SURFACE_AREA>
252.11999999999995

> <JCHEM_REFRACTIVITY>
104.44019999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cdpglycerol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0059599
     RDKit          3D
CDP-glycerol
 51 52  0  0  0  0  0  0  0  0999 V2000
    8.7594    0.6489    0.9144 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5359    0.4950    0.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5107    0.2019    1.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2277    0.0546    0.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9569    0.1905   -0.4342 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6462    0.0461   -0.9988 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7881    1.0540   -0.6177 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4995    0.6421   -0.8235 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5738    1.0212    0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149    0.5714    0.0440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7641    0.9778    1.2971 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.9305    1.4191    2.4780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7822    2.2515    0.8400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6653   -0.3640    1.8071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2596   -1.2577    0.5118 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.7499   -2.6885    0.5456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8376   -0.5455   -0.9560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9400   -1.3249    0.6528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4577   -0.0776    1.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9653   -0.2031    1.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3281   -1.1721    2.0950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5396   -0.6239   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2054    0.3158   -1.1611 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4988   -0.8649   -0.9398 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4733   -1.2330   -2.2892 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170   -1.1883   -0.4496 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4169   -2.3303   -1.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9848    0.4790   -1.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8107    0.6397   -2.6192 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2445    0.6268   -0.7759 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5115    0.8721    0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7386    0.0936    2.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4381   -0.1756    1.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6755   -0.1069   -2.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0779    1.0907   -1.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900    0.5136    1.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5986    2.1140    0.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8983    2.2896   -0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6402   -0.1315   -1.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1642    0.6388    0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0551    0.2024    2.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3797    0.7845    1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9010   -0.8391    2.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6272   -0.8074   -0.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0865   -1.5838   -0.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3155    0.1245   -1.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7348   -1.3566   -0.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9758   -0.6150   -2.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9385   -1.2149    0.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3023   -2.1540   -1.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4823    1.5314   -3.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
  8 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
  5 28  1  0
 28 29  1  0
 28 30  2  0
 30  2  1  0
 26  6  1  0
  1 31  1  0
  3 32  1  0
  4 33  1  0
  6 34  1  6
  8 35  1  6
  9 36  1  0
  9 37  1  0
 13 38  1  0
 17 39  1  0
 19 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  1
 25 48  1  0
 26 49  1  1
 27 50  1  0
 29 51  1  0
M  END

HEADER    PROTEIN                                 30-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUN-13         0                                  
HETATM    1  C   UNK     0      31.096  -7.682   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      29.565  -7.843   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.966  -8.123   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.634  -8.123   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      23.636  -8.123   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.300  -8.893   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      24.969  -8.893   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      32.002  -8.928   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.131 -10.425   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.637 -10.745   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      27.407  -9.411   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.844 -10.496   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      33.533  -8.767   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0      31.375 -10.335   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0      28.938  -9.250   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0      11.633  -8.893   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      14.300 -10.433   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      23.986 -11.455   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      27.263 -12.152   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      29.217 -11.903   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      17.531  -6.789   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      19.071  -9.457   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      21.738  -6.789   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      20.198  -9.457   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      16.967  -8.893   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      22.302  -8.893   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      26.376  -8.267   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      19.635  -7.353   0.000  0.00  0.00           O+0
HETATM   29  P   UNK     0      18.301  -8.123   0.000  0.00  0.00           P+0
HETATM   30  P   UNK     0      20.968  -8.123   0.000  0.00  0.00           P+0
CONECT    1    2    8                                                       
CONECT    2    1   15                                                       
CONECT    3    6   16                                                       
CONECT    4    6   25                                                       
CONECT    5    7   26                                                       
CONECT    6    3    4   17                                                  
CONECT    7    5    9   27                                                  
CONECT    8    1   13   14                                                  
CONECT    9    7   10   18                                                  
CONECT   10    9   11   19                                                  
CONECT   11   10   15   27                                                  
CONECT   12   14   15   20                                                  
CONECT   13    8                                                            
CONECT   14    8   12                                                       
CONECT   15    2   11   12                                                  
CONECT   16    3                                                            
CONECT   17    6                                                            
CONECT   18    9                                                            
CONECT   19   10                                                            
CONECT   20   12                                                            
CONECT   21   29                                                            
CONECT   22   29                                                            
CONECT   23   30                                                            
CONECT   24   30                                                            
CONECT   25    4   29                                                       
CONECT   26    5   30                                                       
CONECT   27    7   11                                                       
CONECT   28   29   30                                                       
CONECT   29   21   22   25   28                                             
CONECT   30   23   24   26   28                                             
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END

COMPND    HMDB0059599
HETATM    1  N1  UNL     1       8.759   0.649   0.914  1.00  0.00           N  
HETATM    2  C1  UNL     1       7.536   0.495   0.527  1.00  0.00           C  
HETATM    3  C2  UNL     1       6.511   0.202   1.381  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.228   0.055   0.873  1.00  0.00           C  
HETATM    5  N2  UNL     1       4.957   0.191  -0.434  1.00  0.00           N  
HETATM    6  C4  UNL     1       3.646   0.046  -0.999  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.788   1.054  -0.618  1.00  0.00           O  
HETATM    8  C5  UNL     1       1.499   0.642  -0.823  1.00  0.00           C  
HETATM    9  C6  UNL     1       0.574   1.021   0.321  1.00  0.00           C  
HETATM   10  O2  UNL     1      -0.715   0.571   0.044  1.00  0.00           O  
HETATM   11  P1  UNL     1      -1.764   0.978   1.297  1.00  0.00           P  
HETATM   12  O3  UNL     1      -0.931   1.419   2.478  1.00  0.00           O  
HETATM   13  O4  UNL     1      -2.782   2.251   0.840  1.00  0.00           O  
HETATM   14  O5  UNL     1      -2.665  -0.364   1.807  1.00  0.00           O  
HETATM   15  P2  UNL     1      -3.260  -1.258   0.512  1.00  0.00           P  
HETATM   16  O6  UNL     1      -2.750  -2.689   0.546  1.00  0.00           O  
HETATM   17  O7  UNL     1      -2.838  -0.545  -0.956  1.00  0.00           O  
HETATM   18  O8  UNL     1      -4.940  -1.325   0.653  1.00  0.00           O  
HETATM   19  C7  UNL     1      -5.458  -0.078   1.058  1.00  0.00           C  
HETATM   20  C8  UNL     1      -6.965  -0.203   1.166  1.00  0.00           C  
HETATM   21  O9  UNL     1      -7.328  -1.172   2.095  1.00  0.00           O  
HETATM   22  C9  UNL     1      -7.540  -0.624  -0.190  1.00  0.00           C  
HETATM   23  O10 UNL     1      -7.205   0.316  -1.161  1.00  0.00           O  
HETATM   24  C10 UNL     1       1.499  -0.865  -0.940  1.00  0.00           C  
HETATM   25  O11 UNL     1       1.473  -1.233  -2.289  1.00  0.00           O  
HETATM   26  C11 UNL     1       2.917  -1.188  -0.450  1.00  0.00           C  
HETATM   27  O12 UNL     1       3.417  -2.330  -1.032  1.00  0.00           O  
HETATM   28  C12 UNL     1       5.985   0.479  -1.252  1.00  0.00           C  
HETATM   29  O13 UNL     1       5.811   0.640  -2.619  1.00  0.00           O  
HETATM   30  N3  UNL     1       7.245   0.627  -0.776  1.00  0.00           N  
HETATM   31  H1  UNL     1       9.512   0.872   0.229  1.00  0.00           H  
HETATM   32  H2  UNL     1       6.739   0.094   2.437  1.00  0.00           H  
HETATM   33  H3  UNL     1       4.438  -0.176   1.564  1.00  0.00           H  
HETATM   34  H4  UNL     1       3.675  -0.107  -2.096  1.00  0.00           H  
HETATM   35  H5  UNL     1       1.078   1.091  -1.752  1.00  0.00           H  
HETATM   36  H6  UNL     1       0.890   0.514   1.263  1.00  0.00           H  
HETATM   37  H7  UNL     1       0.599   2.114   0.516  1.00  0.00           H  
HETATM   38  H8  UNL     1      -2.898   2.290  -0.162  1.00  0.00           H  
HETATM   39  H9  UNL     1      -3.640  -0.131  -1.353  1.00  0.00           H  
HETATM   40  H10 UNL     1      -5.164   0.639   0.269  1.00  0.00           H  
HETATM   41  H11 UNL     1      -5.055   0.202   2.041  1.00  0.00           H  
HETATM   42  H12 UNL     1      -7.380   0.784   1.429  1.00  0.00           H  
HETATM   43  H13 UNL     1      -7.901  -0.839   2.816  1.00  0.00           H  
HETATM   44  H14 UNL     1      -8.627  -0.807  -0.116  1.00  0.00           H  
HETATM   45  H15 UNL     1      -7.086  -1.584  -0.517  1.00  0.00           H  
HETATM   46  H16 UNL     1      -6.315   0.125  -1.546  1.00  0.00           H  
HETATM   47  H17 UNL     1       0.735  -1.357  -0.342  1.00  0.00           H  
HETATM   48  H18 UNL     1       0.976  -0.615  -2.850  1.00  0.00           H  
HETATM   49  H19 UNL     1       2.939  -1.215   0.656  1.00  0.00           H  
HETATM   50  H20 UNL     1       4.302  -2.154  -1.449  1.00  0.00           H  
HETATM   51  H21 UNL     1       5.482   1.531  -3.010  1.00  0.00           H  
CONECT    1    2    2   31
CONECT    2    3   30
CONECT    3    4    4   32
CONECT    4    5   33
CONECT    5    6   28
CONECT    6    7   26   34
CONECT    7    8
CONECT    8    9   24   35
CONECT    9   10   36   37
CONECT   10   11
CONECT   11   12   12   13   14
CONECT   13   38
CONECT   14   15
CONECT   15   16   16   17   18
CONECT   17   39
CONECT   18   19
CONECT   19   20   40   41
CONECT   20   21   22   42
CONECT   21   43
CONECT   22   23   44   45
CONECT   23   46
CONECT   24   25   26   47
CONECT   25   48
CONECT   26   27   49
CONECT   27   50
CONECT   28   29   30   30
CONECT   29   51
END

HMDB0059599
     RDKit          3D
CDP-glycerol
 51 52  0  0  0  0  0  0  0  0999 V2000
    8.7594    0.6489    0.9144 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5359    0.4950    0.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5107    0.2019    1.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2277    0.0546    0.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9569    0.1905   -0.4342 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6462    0.0461   -0.9988 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7881    1.0540   -0.6177 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4995    0.6421   -0.8235 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5738    1.0212    0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149    0.5714    0.0440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7641    0.9778    1.2971 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.9305    1.4191    2.4780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7822    2.2515    0.8400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6653   -0.3640    1.8071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2596   -1.2577    0.5118 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.7499   -2.6885    0.5456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8376   -0.5455   -0.9560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9400   -1.3249    0.6528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4577   -0.0776    1.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9653   -0.2031    1.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3281   -1.1721    2.0950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5396   -0.6239   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2054    0.3158   -1.1611 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4988   -0.8649   -0.9398 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4733   -1.2330   -2.2892 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170   -1.1883   -0.4496 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4169   -2.3303   -1.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9848    0.4790   -1.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8107    0.6397   -2.6192 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2445    0.6268   -0.7759 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5115    0.8721    0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7386    0.0936    2.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4381   -0.1756    1.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6755   -0.1069   -2.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0779    1.0907   -1.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900    0.5136    1.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5986    2.1140    0.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8983    2.2896   -0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6402   -0.1315   -1.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1642    0.6388    0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0551    0.2024    2.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3797    0.7845    1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9010   -0.8391    2.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6272   -0.8074   -0.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0865   -1.5838   -0.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3155    0.1245   -1.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7348   -1.3566   -0.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9758   -0.6150   -2.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9385   -1.2149    0.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3023   -2.1540   -1.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4823    1.5314   -3.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
  8 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
  5 28  1  0
 28 29  1  0
 28 30  2  0
 30  2  1  0
 26  6  1  0
  1 31  1  0
  3 32  1  0
  4 33  1  0
  6 34  1  6
  8 35  1  6
  9 36  1  0
  9 37  1  0
 13 38  1  0
 17 39  1  0
 19 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  1
 25 48  1  0
 26 49  1  1
 27 50  1  0
 29 51  1  0
M  END

Synonyms

Value	Source
Cytidine diphosphate glycerol, (R)-isomer	MeSH
Cytidine diphosphate glycerol	MeSH
CDP Glycerols	MeSH

Molecular Formula

C₁₂H₂₁N₃O₁₃P₂

Average Mass

477.255

Monoisotopic Mass

477.054960797

IUPAC Name

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

Traditional Name

cdpglycerol

CAS Registry Number

Not Available

SMILES

OCC(O)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1O

InChI Identifier

InChI=1S/C12H21N3O13P2/c13-8-1-2-15(12(20)14-8)11-10(19)9(18)7(27-11)5-26-30(23,24)28-29(21,22)25-4-6(17)3-16/h1-2,6-7,9-11,16-19H,3-5H2,(H,21,22)(H,23,24)(H2,13,14,20)/t6?,7-,9-,10-,11-/m1/s1

InChI Key

HHPOUCCVONEPRK-JANFQQFMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cdp-glycerols. These are glycerolipids with a cytidine diphosphate attached to the oxygen O1 or O2 of the glycerol part. As is the case with diacylglycerols, phosphatidylserines can have many different combinations of fatty acids of varying lengths and saturation attached to the C-1 and C-2 atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

CDP-glycerols

Direct Parent

CDP-glycerols

Alternative Parents

Substituents

Cdp-glycerol
Pyrimidine ribonucleoside diphosphate
Pentose-5-phosphate
Pentose phosphate
Glycosyl compound
N-glycosyl compound
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
Primary amine
Organic nitrogen compound
Amine
Alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

nucleotide-alditol (CHEBI:17885 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	8.98 g/L	ALOGPS
logP	-2	ALOGPS
logP	-4.2	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	1.77	ChemAxon
pKa (Strongest Basic)	3.34	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	252.12 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	104.44 m³·mol⁻¹	ChemAxon
Polarizability	39.31 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-08is-3896800000-e944c3c1e73e492387d9	2017-09-20	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-004i-5353619000-acd5ebfdda7032a8f2ad	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0900100000-1e0781e192a30cad044b	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-3900000000-e6ac30484d9b7fc251f3	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-8910000000-4f2d08d0cc3a2958b441	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01u0-1511900000-59db4e37c4a81b586f3c	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-08gi-8954200000-0c5def80c959669bfe10	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0bvl-4900000000-51b8692dabcf21d03255	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0000900000-f606162c6d39521585ba	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004j-9213400000-c2e79b4fdd1c4ed967eb	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9324000000-35a92c1b8b0badb9d2d0	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0102900000-f932dcb47e54026b64b8	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03fr-2974400000-a94690053258e42be285	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01ox-1964000000-3aa8e6887bf992f35b69	2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0196679	Manganese-dependent ADP-ribose/CDP-alcohol diphosphatase	Unknown	Q3LIE5

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0009313	Water	Cytidine monophosphate	Not Available	CDPglycerol Phosphoglycerohydrolase	VMH; KEGG	30371894
MMDBr0013211	Cytidine triphosphate	CDP-glycerol	Glycerol-3-phosphate cytidylyltransferase	Transfer of a cytidylyl group	RHEA	34755880
MMDBr0015269	CDP-glycerol	4-O-[(2R)-glycerylphospho]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl di-trans,octa-cis-undecaprenyl diphosphate	Teichoic acid glycerol-phosphate primase	Synthesis of a primer	RHEA	34755880
MMDBr0016527	4-O-[(2R)-glycerylphospho]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl di-trans,octa-cis-undecaprenyl diphosphate	4-O-[di(2R)-glycerylphospho]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl di-trans,octa-cis-undecaprenyl diphosphate	Teichoic acid glycerol-phosphate transferase	Transfer of Teichoic acid glycerol-phosphate	RHEA	34755880
MMDBr0024455	CDP-glycerol	Hydrogen Ion	Teichoic acid poly(glycerol phosphate) polymerase	Nucleic acid synthesis and/or repair	RHEA	34755880

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Firmicutes	3	Human feces; Human

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

HMDB0059599

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB030719

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C00513

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

439249

PDB ID

Not Available

ChEBI ID

17885

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. doi: 10.1016/0092-8674(95)90409-3. [PubMed:7834746 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. doi: 10.1194/jlr.R600022-JLR200. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. doi: 10.1194/jlr.R700005-JLR200. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.

Showing metabocard for CDP-glycerol (MMDBc0048975)

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