MiMeDB: Showing metabocard for N6-Carbamoyl-L-threonyladenosine (MMDBc0000484)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-12-10 18:38:49 UTC

Update Date

2024-04-30 19:32:35 UTC

Metabolite ID

MMDBc0000484

Metabolite Identification

Common Name

N6-Carbamoyl-L-threonyladenosine

Description

N6-Carbamoyl-L-threonyladenosine is a member of the class of compounds known as purine nucleosides. Purine nucleosides are compounds composed of a purine base attached to a ribosyl or deoxyribosyl moiety. N6-Carbamoyl-L-threonyladenosine is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Within the cell, N6-carbamoyl-L-threonyladenosine is primarily located in the cytoplasm. It can also be found in the extracellular space. N6-Carbamoyl-L-threonyladenosine is a minor constituent found in human and bovine milk (PMID: 7702711 ).

Structure

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

            
  Mrv1652311301722122D          

 29 31  0  0  0  0            999 V2000
 2498.9214 2501.6466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2498.2064 2502.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.4916 2501.6466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2497.4916 2500.8211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2496.7769 2500.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.0580 2500.8232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2496.7769 2499.5820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2496.7769 2502.0583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2496.0621 2501.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.7769 2502.8837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.2064 2502.8837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.2049 2500.4078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2498.2049 2499.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.9201 2499.1693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2498.9199 2500.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.9052 2499.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.4202 2500.6623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2499.6356 2500.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.6356 2499.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.4202 2499.3274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.6751 2498.5429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2500.1902 2497.8754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2500.6751 2497.2080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2501.4597 2497.4629    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2501.4597 2498.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1272 2496.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.3651 2497.8754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2500.4202 2496.4234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8809 2497.3136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  1  0  0  0
  3  8  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
  8  9  1  0  0  0  0
  8 10  1  1  0  0  0
 12 13  2  0  0  0  0
 15 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15  1  1  0  0  0  0
 18 19  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 16 20  1  0  0  0  0
 19 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 22  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 21 20  1  6  0  0  0
 24 26  1  6  0  0  0
 22 27  1  1  0  0  0
 23 28  1  1  0  0  0
 26 29  1  0  0  0  0
 18 15  2  0  0  0  0
 14 19  2  0  0  0  0
M  END

HMDB0041623
     RDKit          3D
N6-Carbamoyl-L-threonyladenosine
 50 52  0  0  0  0  0  0  0  0999 V2000
    5.3588   -1.4938    0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4316   -0.4612    0.7513 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0600    0.0444    1.8806 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1815    0.6230   -0.3030 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4463    1.2046   -0.7045 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2932    1.9670    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5238    2.4695   -0.4749 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0599    2.2481    1.2898 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539    1.6614    0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7733    2.8088    0.4186 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8726    1.5414    0.2998 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1230    0.4061   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5761   -0.6822   -0.6596 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7778   -1.6953   -0.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5564   -1.6780   -0.7305 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1022   -0.6044   -0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2647    0.4307    0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0470    1.3531    0.8090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3137    0.9115    0.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3551   -0.3030    0.2670 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5288   -1.1359    0.0938 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3749   -0.6993   -0.8927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6866   -0.8954   -0.4565 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6615   -0.0362   -1.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3557    1.2897   -1.0374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5669   -0.3842    0.9858 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6577   -0.7269    1.7521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2951   -1.1019    1.4081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6152   -2.3905    1.7756 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5857   -2.3040    0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8704   -1.8597   -0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2750   -0.9362   -0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5038   -0.9330    1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6737   -0.3436    2.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7414    0.0671   -1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7641    1.0299   -1.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8911    3.4112   -0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0077    1.8231   -1.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3353    2.3905    0.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015   -2.5642   -1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1579    1.4716    1.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2321   -2.1952   -0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9588   -1.9564   -0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6740   -0.2422   -0.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6981   -0.3744   -2.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9721    1.6925   -0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4007    0.6985    0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8121    0.0400    2.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7518   -0.5370    2.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5422   -3.0498    1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  4  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 17 12  1  0
 28 21  1  0
 20 16  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  1
  3 34  1  0
  4 35  1  6
  5 36  1  0
  7 37  1  0
  7 38  1  0
 11 39  1  0
 14 40  1  0
 19 41  1  0
 21 42  1  6
 23 43  1  1
 24 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  6
 27 48  1  0
 28 49  1  1
 29 50  1  0
M  END

            
  Mrv1652311301722122D          

 29 31  0  0  0  0            999 V2000
 2498.9214 2501.6466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2498.2064 2502.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.4916 2501.6466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2497.4916 2500.8211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2496.7769 2500.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.0580 2500.8232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2496.7769 2499.5820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2496.7769 2502.0583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2496.0621 2501.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.7769 2502.8837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.2064 2502.8837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.2049 2500.4078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2498.2049 2499.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.9201 2499.1693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2498.9199 2500.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.9052 2499.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.4202 2500.6623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2499.6356 2500.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.6356 2499.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.4202 2499.3274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.6751 2498.5429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2500.1902 2497.8754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2500.6751 2497.2080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2501.4597 2497.4629    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2501.4597 2498.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1272 2496.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.3651 2497.8754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2500.4202 2496.4234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8809 2497.3136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  1  0  0  0
  3  8  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
  8  9  1  0  0  0  0
  8 10  1  1  0  0  0
 12 13  2  0  0  0  0
 15 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15  1  1  0  0  0  0
 18 19  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 16 20  1  0  0  0  0
 19 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 22  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 21 20  1  6  0  0  0
 24 26  1  6  0  0  0
 22 27  1  1  0  0  0
 23 28  1  1  0  0  0
 26 29  1  0  0  0  0
 18 15  2  0  0  0  0
 14 19  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000484

> <DATABASE_NAME>
MIME

> <SMILES>
C[C@@H](O)[C@H](NC(N)=O)C(=O)NC1=C2N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C15H21N7O7/c1-5(24)7(20-15(16)28)13(27)21-11-8-12(18-3-17-11)22(4-19-8)14-10(26)9(25)6(2-23)29-14/h3-7,9-10,14,23-26H,2H2,1H3,(H3,16,20,28)(H,17,18,21,27)/t5-,6-,7+,9-,10-,14-/m1/s1

> <INCHI_KEY>
GYCVHQYQICRFAX-CKTDUXNWSA-N

> <FORMULA>
C15H21N7O7

> <MOLECULAR_WEIGHT>
411.375

> <EXACT_MASS>
411.150246044

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
38.91615334641898

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R)-2-(carbamoylamino)-N-{9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}-3-hydroxybutanamide

> <ALOGPS_LOGP>
-2.05

> <JCHEM_LOGP>
-3.524727023333333

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.42014870929313

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.62549823173877

> <JCHEM_PKA_STRONGEST_BASIC>
0.3886783328957404

> <JCHEM_POLAR_SURFACE_AREA>
217.96999999999997

> <JCHEM_REFRACTIVITY>
95.29479999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R)-2-(carbamoylamino)-N-{9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl}-3-hydroxybutanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041623
     RDKit          3D
N6-Carbamoyl-L-threonyladenosine
 50 52  0  0  0  0  0  0  0  0999 V2000
    5.3588   -1.4938    0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4316   -0.4612    0.7513 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0600    0.0444    1.8806 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1815    0.6230   -0.3030 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4463    1.2046   -0.7045 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2932    1.9670    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5238    2.4695   -0.4749 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0599    2.2481    1.2898 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539    1.6614    0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7733    2.8088    0.4186 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8726    1.5414    0.2998 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1230    0.4061   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5761   -0.6822   -0.6596 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7778   -1.6953   -0.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5564   -1.6780   -0.7305 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1022   -0.6044   -0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2647    0.4307    0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0470    1.3531    0.8090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3137    0.9115    0.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3551   -0.3030    0.2670 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5288   -1.1359    0.0938 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3749   -0.6993   -0.8927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6866   -0.8954   -0.4565 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6615   -0.0362   -1.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3557    1.2897   -1.0374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5669   -0.3842    0.9858 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6577   -0.7269    1.7521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2951   -1.1019    1.4081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6152   -2.3905    1.7756 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5857   -2.3040    0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8704   -1.8597   -0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2750   -0.9362   -0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5038   -0.9330    1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6737   -0.3436    2.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7414    0.0671   -1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7641    1.0299   -1.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8911    3.4112   -0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0077    1.8231   -1.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3353    2.3905    0.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015   -2.5642   -1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1579    1.4716    1.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2321   -2.1952   -0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9588   -1.9564   -0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6740   -0.2422   -0.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6981   -0.3744   -2.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9721    1.6925   -0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4007    0.6985    0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8121    0.0400    2.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7518   -0.5370    2.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5422   -3.0498    1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  4  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 17 12  1  0
 28 21  1  0
 20 16  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  1
  3 34  1  0
  4 35  1  6
  5 36  1  0
  7 37  1  0
  7 38  1  0
 11 39  1  0
 14 40  1  0
 19 41  1  0
 21 42  1  6
 23 43  1  1
 24 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  6
 27 48  1  0
 28 49  1  1
 29 50  1  0
M  END

HEADER    PROTEIN                                 30-NOV-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-NOV-17         0                                  
HETATM    1  N   UNK     0    4664.6534669.740   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0    4663.3194670.509   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    4661.9844669.740   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0    4661.9844668.199   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0    4660.6504667.427   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0    4659.3084668.203   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0    4660.6504665.886   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0    4660.6504670.509   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    4659.3164669.740   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0    4660.6504672.050   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0    4663.3194672.050   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0    4663.3164667.428   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0    4663.3164665.887   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0    4664.6514665.116   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0    4664.6504668.199   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    4668.3564666.657   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0    4667.4514667.903   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0    4665.9864667.427   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    4665.9864665.887   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0    4667.4514665.411   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0    4667.9274663.947   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    4667.0224662.701   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    4667.9274661.455   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    4669.3914661.931   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0    4669.3914663.471   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0    4670.6374661.026   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0    4665.4824662.701   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0    4667.4514659.990   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0    4672.0444661.652   0.000  0.00  0.00           O+0
CONECT    1    2   15                                                       
CONECT    2    1    3   11                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    3    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    2                                                            
CONECT   12   13   15                                                       
CONECT   13   12   14                                                       
CONECT   14   13   19                                                       
CONECT   15   12    1   18                                                  
CONECT   16   17   20                                                       
CONECT   17   16   18                                                       
CONECT   18   19   17   15                                                  
CONECT   19   18   20   14                                                  
CONECT   20   16   19   21                                                  
CONECT   21   22   25   20                                                  
CONECT   22   23   21   27                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   21                                                       
CONECT   26   24   29                                                       
CONECT   27   22                                                            
CONECT   28   23                                                            
CONECT   29   26                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0041623
HETATM    1  C1  UNL     1       5.359  -1.494   0.132  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.432  -0.461   0.751  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.060   0.044   1.881  1.00  0.00           O  
HETATM    4  C3  UNL     1       4.181   0.623  -0.303  1.00  0.00           C  
HETATM    5  N1  UNL     1       5.446   1.205  -0.704  1.00  0.00           N  
HETATM    6  C4  UNL     1       6.293   1.967   0.099  1.00  0.00           C  
HETATM    7  N2  UNL     1       7.524   2.470  -0.475  1.00  0.00           N  
HETATM    8  O2  UNL     1       6.060   2.248   1.290  1.00  0.00           O  
HETATM    9  C5  UNL     1       3.254   1.661   0.143  1.00  0.00           C  
HETATM   10  O3  UNL     1       3.773   2.809   0.419  1.00  0.00           O  
HETATM   11  N3  UNL     1       1.873   1.541   0.300  1.00  0.00           N  
HETATM   12  C6  UNL     1       1.123   0.406  -0.055  1.00  0.00           C  
HETATM   13  N4  UNL     1       1.576  -0.682  -0.660  1.00  0.00           N  
HETATM   14  C7  UNL     1       0.778  -1.695  -0.991  1.00  0.00           C  
HETATM   15  N5  UNL     1      -0.556  -1.678  -0.731  1.00  0.00           N  
HETATM   16  C8  UNL     1      -1.102  -0.604  -0.115  1.00  0.00           C  
HETATM   17  C9  UNL     1      -0.265   0.431   0.220  1.00  0.00           C  
HETATM   18  N6  UNL     1      -1.047   1.353   0.809  1.00  0.00           N  
HETATM   19  C10 UNL     1      -2.314   0.912   0.839  1.00  0.00           C  
HETATM   20  N7  UNL     1      -2.355  -0.303   0.267  1.00  0.00           N  
HETATM   21  C11 UNL     1      -3.529  -1.136   0.094  1.00  0.00           C  
HETATM   22  O4  UNL     1      -4.375  -0.699  -0.893  1.00  0.00           O  
HETATM   23  C12 UNL     1      -5.687  -0.895  -0.457  1.00  0.00           C  
HETATM   24  C13 UNL     1      -6.662  -0.036  -1.209  1.00  0.00           C  
HETATM   25  O5  UNL     1      -6.356   1.290  -1.037  1.00  0.00           O  
HETATM   26  C14 UNL     1      -5.567  -0.384   0.986  1.00  0.00           C  
HETATM   27  O6  UNL     1      -6.658  -0.727   1.752  1.00  0.00           O  
HETATM   28  C15 UNL     1      -4.295  -1.102   1.408  1.00  0.00           C  
HETATM   29  O7  UNL     1      -4.615  -2.391   1.776  1.00  0.00           O  
HETATM   30  H1  UNL     1       5.586  -2.304   0.850  1.00  0.00           H  
HETATM   31  H2  UNL     1       4.870  -1.860  -0.797  1.00  0.00           H  
HETATM   32  H3  UNL     1       6.275  -0.936  -0.191  1.00  0.00           H  
HETATM   33  H4  UNL     1       3.504  -0.933   1.075  1.00  0.00           H  
HETATM   34  H5  UNL     1       4.674  -0.344   2.719  1.00  0.00           H  
HETATM   35  H6  UNL     1       3.741   0.067  -1.191  1.00  0.00           H  
HETATM   36  H7  UNL     1       5.764   1.030  -1.726  1.00  0.00           H  
HETATM   37  H8  UNL     1       7.891   3.411  -0.243  1.00  0.00           H  
HETATM   38  H9  UNL     1       8.008   1.823  -1.130  1.00  0.00           H  
HETATM   39  H10 UNL     1       1.335   2.391   0.649  1.00  0.00           H  
HETATM   40  H11 UNL     1       1.202  -2.564  -1.485  1.00  0.00           H  
HETATM   41  H12 UNL     1      -3.158   1.472   1.267  1.00  0.00           H  
HETATM   42  H13 UNL     1      -3.232  -2.195  -0.132  1.00  0.00           H  
HETATM   43  H14 UNL     1      -5.959  -1.956  -0.436  1.00  0.00           H  
HETATM   44  H15 UNL     1      -7.674  -0.242  -0.777  1.00  0.00           H  
HETATM   45  H16 UNL     1      -6.698  -0.374  -2.257  1.00  0.00           H  
HETATM   46  H17 UNL     1      -6.972   1.693  -0.370  1.00  0.00           H  
HETATM   47  H18 UNL     1      -5.401   0.698   0.905  1.00  0.00           H  
HETATM   48  H19 UNL     1      -6.812   0.040   2.392  1.00  0.00           H  
HETATM   49  H20 UNL     1      -3.752  -0.537   2.192  1.00  0.00           H  
HETATM   50  H21 UNL     1      -4.542  -3.050   1.031  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    4   33
CONECT    3   34
CONECT    4    5    9   35
CONECT    5    6   36
CONECT    6    7    8    8
CONECT    7   37   38
CONECT    9   10   10   11
CONECT   11   12   39
CONECT   12   13   13   17
CONECT   13   14
CONECT   14   15   15   40
CONECT   15   16
CONECT   16   17   17   20
CONECT   17   18
CONECT   18   19   19
CONECT   19   20   41
CONECT   20   21
CONECT   21   22   28   42
CONECT   22   23
CONECT   23   24   26   43
CONECT   24   25   44   45
CONECT   25   46
CONECT   26   27   28   47
CONECT   27   48
CONECT   28   29   49
CONECT   29   50
END

HMDB0041623
     RDKit          3D
N6-Carbamoyl-L-threonyladenosine
 50 52  0  0  0  0  0  0  0  0999 V2000
    5.3588   -1.4938    0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4316   -0.4612    0.7513 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0600    0.0444    1.8806 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1815    0.6230   -0.3030 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4463    1.2046   -0.7045 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2932    1.9670    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5238    2.4695   -0.4749 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0599    2.2481    1.2898 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539    1.6614    0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7733    2.8088    0.4186 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8726    1.5414    0.2998 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1230    0.4061   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5761   -0.6822   -0.6596 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7778   -1.6953   -0.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5564   -1.6780   -0.7305 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1022   -0.6044   -0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2647    0.4307    0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0470    1.3531    0.8090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3137    0.9115    0.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3551   -0.3030    0.2670 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5288   -1.1359    0.0938 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3749   -0.6993   -0.8927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6866   -0.8954   -0.4565 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6615   -0.0362   -1.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3557    1.2897   -1.0374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5669   -0.3842    0.9858 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6577   -0.7269    1.7521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2951   -1.1019    1.4081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6152   -2.3905    1.7756 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5857   -2.3040    0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8704   -1.8597   -0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2750   -0.9362   -0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5038   -0.9330    1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6737   -0.3436    2.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7414    0.0671   -1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7641    1.0299   -1.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8911    3.4112   -0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0077    1.8231   -1.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3353    2.3905    0.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015   -2.5642   -1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1579    1.4716    1.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2321   -2.1952   -0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9588   -1.9564   -0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6740   -0.2422   -0.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6981   -0.3744   -2.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9721    1.6925   -0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4007    0.6985    0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8121    0.0400    2.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7518   -0.5370    2.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5422   -3.0498    1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  4  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 17 12  1  0
 28 21  1  0
 20 16  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  1
  3 34  1  0
  4 35  1  6
  5 36  1  0
  7 37  1  0
  7 38  1  0
 11 39  1  0
 14 40  1  0
 19 41  1  0
 21 42  1  6
 23 43  1  1
 24 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  6
 27 48  1  0
 28 49  1  1
 29 50  1  0
M  END

Synonyms

Value	Source
N6-Carbamoylthreonyladenosine	HMDB
(2S,3R)-N-{9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}-3-hydroxy-2-[(C-hydroxycarbonimidoyl)amino]butanimidate	HMDB

Molecular Formula

C₁₅H₂₁N₇O₇

Average Mass

411.375

Monoisotopic Mass

411.150246044

IUPAC Name

(2S,3R)-2-(carbamoylamino)-N-{9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}-3-hydroxybutanamide

Traditional Name

(2S,3R)-2-(carbamoylamino)-N-{9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl}-3-hydroxybutanamide

CAS Registry Number

Not Available

SMILES

C[C@@H](O)[C@H](NC(N)=O)C(=O)NC1=C2N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=NC=N1

InChI Identifier

InChI=1S/C15H21N7O7/c1-5(24)7(20-15(16)28)13(27)21-11-8-12(18-3-17-11)22(4-19-8)14-10(26)9(25)6(2-23)29-14/h3-7,9-10,14,23-26H,2H2,1H3,(H3,16,20,28)(H,17,18,21,27)/t5-,6-,7+,9-,10-,14-/m1/s1

InChI Key

GYCVHQYQICRFAX-CKTDUXNWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleosides

Sub Class

Not Available

Direct Parent

Purine nucleosides

Alternative Parents

Substituents

Purine nucleoside
N-carbamoyl-alpha-amino acid or derivatives
Alpha-amino acid amide
Glycosyl compound
N-glycosyl compound
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Pentose monosaccharide
Imidazopyrimidine
Purine
N-arylamide
Fatty amide
Fatty acyl
Monosaccharide
N-substituted imidazole
Pyrimidine
Imidolactam
Azole
Tetrahydrofuran
Imidazole
Heteroaromatic compound
Urea
Secondary carboxylic acid amide
Secondary alcohol
Carbonic acid derivative
Carboxamide group
Organoheterocyclic compound
Carboxylic acid derivative
Azacycle
Oxacycle
Hydrocarbon derivative
Organic oxygen compound
Organopnictogen compound
Organic oxide
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Alcohol
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	5.23 g/L	ALOGPS
logP	-2	ALOGPS
logP	-3.5	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	10.63	ChemAxon
pKa (Strongest Basic)	0.39	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	217.97 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	95.29 m³·mol⁻¹	ChemAxon
Polarizability	38.92 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
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 GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_4_50) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ("N6-Carbamoyl-L-threonyladenosine,4TBDMS,#50" TMS) - 70eV, Positive	Not Available	2021-10-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03ec-0295100000-dd0a7f68fed335d54e87	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0790000000-76fe4703eef1e5251d56	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-1940000000-f810a5bdef52a50d9a89	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00mo-7189200000-98389b90df31ce724bdb	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002g-4193000000-b93c6a0a2b4aeaaf5f6c	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9450000000-2e740dcee3f05df70f94	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0059800000-898681b995fa652d206c	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0192000000-f3fe7df861c514bcc4be	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03e9-2590000000-ff29117d97486cfd3ac0	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03xr-0009400000-e1ea4bd3335c59980439	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01p5-2039000000-b1ed05fa3b95df27311e	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-3960000000-79b7a9cecade3806a55c	2021-09-23	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

Cytoplasm
Extracellular

Biospecimen Locations

Breast Milk
Feces
Placenta

Tissue Locations

Placenta

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

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	Proteobacteria	1	Human stool; Human ; Human feces	Indirect association between microbiota composition and metabolites measured in host biospecimen

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Units	Age	Sex	Health Condition	Data Source	Reference
Human Breast milk	Detected and Quantified	0.40	0.23	uM	Adult (>18 years old)	Female	Normal	HMDB	7702711
Human Placenta	Detected but not Quantified				Not Specified	Not Specified	Normal	HMDB	34986597
Human Feces	Detected but not Quantified				Adult (>18 years old)	Both	Normal	HMDB	27543620
Human Feces	Detected but not Quantified				Adult (>18 years old)	Both	Normal	HMDB	25037050
Human Feces	Detected but not Quantified				Adult (>18 years old)	Both	Normal	HMDB	29808030

External Links

HMDB ID

HMDB0041623

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021785

KNApSAcK ID

Not Available

Chemspider ID

74854310

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

92021849

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Schlimme E, Schneehagen K: Ribonucleosides in human milk. Concentration profiles of these minor constituents as a function of the nursing time. Z Naturforsch C J Biosci. 1995 Jan-Feb;50(1-2):105-13. doi: 10.1515/znc-1995-1-216. [PubMed:7702711 ]
Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]

Showing metabocard for N6-Carbamoyl-L-threonyladenosine (MMDBc0000484)

MOL for #<Metabolite:0x00007fd12dd76850>

3D MOL for #<Metabolite:0x00007fd12dd76850>

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PDB for #<Metabolite:0x00007fd12dd76850>

3D PDB for #<Metabolite:0x00007fd12dd76850>

SMILES for #<Metabolite:0x00007fd12dd76850>

INCHI for #<Metabolite:0x00007fd12dd76850>

Structure for #<Metabolite:0x00007fd12dd76850>

3D Structure for #<Metabolite:0x00007fd12dd76850>