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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:36:11 UTC

Update Date

2022-11-23 22:29:17 UTC

HMDB ID

HMDB0249748

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N2-(1-Carboxyethyl)-2'-deoxyguanosine

Description

N2-(1-Carboxyethyl)-2'-deoxyguanosine belongs to the class of organic compounds known as purine 2'-deoxyribonucleosides. Purine 2'-deoxyribonucleosides are compounds consisting of a purine linked to a ribose which lacks a hydroxyl group at position 2. Based on a literature review a significant number of articles have been published on N2-(1-Carboxyethyl)-2'-deoxyguanosine. This compound has been identified in human blood as reported by (PMID: 31557052 ). N2-(1-carboxyethyl)-2'-deoxyguanosine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N2-(1-Carboxyethyl)-2'-deoxyguanosine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0249748
     RDKit          3D
n2-(1-Carboxyethyl)-2'-deoxyguanosine
 41 43  0  0  0  0  0  0  0  0999 V2000
    4.7327    1.3177    0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4247    0.6208    0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3915    0.0947   -1.1220 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2340   -0.5941   -1.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750   -0.7643   -0.7322 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1107   -1.4276   -1.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0674   -1.9265   -2.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0997   -2.5217   -2.6730 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7811   -2.4002   -1.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0470   -1.7283   -0.6157 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4933   -1.4332    0.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9605   -0.1766    1.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2466    0.6333    1.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0317    1.9730    1.2674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1305   -0.0092    0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5816    0.3511    0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7151    1.7108    0.3871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8839   -1.3570    0.7028 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1565   -1.7386   -3.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1015   -2.1999   -4.4818 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152   -1.0724   -2.8169 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3465    1.6361    0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5898    1.9284   -0.6261 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624    2.2924    1.5409 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5463    0.9638   -0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6366    2.4170    0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9929    1.1232    1.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2504   -0.1851    0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1952    0.2232   -1.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7867   -2.7991   -1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1805   -2.2987    1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3335    0.4337    0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4425   -0.3580    2.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6501    0.4286    2.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8083    2.4773    1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7880    0.3209   -0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1771   -0.2031   -0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8945    0.1485    1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8120    1.8029   -0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0238   -0.9421   -3.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4909    3.2384    1.7281 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
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
  7 19  1  0
 19 20  2  0
 19 21  1  0
  2 22  1  0
 22 23  2  0
 22 24  1  0
 21  4  1  0
 10  6  1  0
 18 11  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 21 40  1  0
 24 41  1  0
M  END

  Mrv1652309112108362D          

 24 26  0  0  0  0            999 V2000
    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865   -0.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -1.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643   -2.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -2.0486    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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  7 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249748

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(NC1=NC2=C(N=CN2C2CC(O)C(CO)O2)C(=O)N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H17N5O6/c1-5(12(22)23)15-13-16-10-9(11(21)17-13)14-4-18(10)8-2-6(20)7(3-19)24-8/h4-8,19-20H,2-3H2,1H3,(H,22,23)(H2,15,16,17,21)

> <INCHI_KEY>
MXNKUBJIXVVNPY-UHFFFAOYSA-N

> <FORMULA>
C13H17N5O6

> <MOLECULAR_WEIGHT>
339.308

> <EXACT_MASS>
339.117883287

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
31.910720430841796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-6,9-dihydro-1H-purin-2-yl}amino)propanoic acid

> <ALOGPS_LOGP>
-1.92

> <JCHEM_LOGP>
-1.481223183333333

> <ALOGPS_LOGS>
-1.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.027203063771662

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.221789051111767

> <JCHEM_PKA_STRONGEST_BASIC>
0.4684430806945351

> <JCHEM_POLAR_SURFACE_AREA>
158.29999999999998

> <JCHEM_REFRACTIVITY>
78.46350000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl}amino)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249748
     RDKit          3D
n2-(1-Carboxyethyl)-2'-deoxyguanosine
 41 43  0  0  0  0  0  0  0  0999 V2000
    4.7327    1.3177    0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4247    0.6208    0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3915    0.0947   -1.1220 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2340   -0.5941   -1.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750   -0.7643   -0.7322 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1107   -1.4276   -1.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0674   -1.9265   -2.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0997   -2.5217   -2.6730 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7811   -2.4002   -1.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0470   -1.7283   -0.6157 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4933   -1.4332    0.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9605   -0.1766    1.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2466    0.6333    1.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0317    1.9730    1.2674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1305   -0.0092    0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5816    0.3511    0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7151    1.7108    0.3871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8839   -1.3570    0.7028 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1565   -1.7386   -3.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1015   -2.1999   -4.4818 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152   -1.0724   -2.8169 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3465    1.6361    0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5898    1.9284   -0.6261 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624    2.2924    1.5409 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5463    0.9638   -0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6366    2.4170    0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9929    1.1232    1.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2504   -0.1851    0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1952    0.2232   -1.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7867   -2.7991   -1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1805   -2.2987    1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3335    0.4337    0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4425   -0.3580    2.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6501    0.4286    2.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8083    2.4773    1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7880    0.3209   -0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1771   -0.2031   -0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8945    0.1485    1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8120    1.8029   -0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0238   -0.9421   -3.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4909    3.2384    1.7281 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
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
  7 19  1  0
 19 20  2  0
 19 21  1  0
  2 22  1  0
 22 23  2  0
 22 24  1  0
 21  4  1  0
 10  6  1  0
 18 11  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 21 40  1  0
 24 41  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       6.531   3.613   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.531   2.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.865   1.303   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       9.199   2.073   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       7.865  -0.237   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       5.198   1.303   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       2.530   1.303   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.530   5.923   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       3.864   3.613   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0      -0.268   4.089   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -0.268   1.597   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -0.744   0.132   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.161  -1.114   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.744  -2.359   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.208  -1.884   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.208  -0.344   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.454  -2.789   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.293  -4.320   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -0.268  -3.824   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    2    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   16                                                  
CONECT   10    9   11   14                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    7                                                       
CONECT   14   10   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15    9   17                                                  
CONECT   17   16   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   17                                                       
CONECT   22   20   23                                                       
CONECT   23   22                                                            
CONECT   24   19                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0249748
HETATM    1  C1  UNL     1       4.733   1.318   0.523  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.425   0.621   0.245  1.00  0.00           C  
HETATM    3  N1  UNL     1       3.392   0.095  -1.122  1.00  0.00           N  
HETATM    4  C3  UNL     1       2.234  -0.594  -1.561  1.00  0.00           C  
HETATM    5  N2  UNL     1       1.175  -0.764  -0.732  1.00  0.00           N  
HETATM    6  C4  UNL     1       0.111  -1.428  -1.216  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.067  -1.926  -2.497  1.00  0.00           C  
HETATM    8  N3  UNL     1      -1.100  -2.522  -2.673  1.00  0.00           N  
HETATM    9  C6  UNL     1      -1.781  -2.400  -1.522  1.00  0.00           C  
HETATM   10  N4  UNL     1      -1.047  -1.728  -0.616  1.00  0.00           N  
HETATM   11  C7  UNL     1      -1.493  -1.433   0.718  1.00  0.00           C  
HETATM   12  C8  UNL     1      -0.960  -0.177   1.303  1.00  0.00           C  
HETATM   13  C9  UNL     1      -2.247   0.633   1.526  1.00  0.00           C  
HETATM   14  O1  UNL     1      -2.032   1.973   1.267  1.00  0.00           O  
HETATM   15  C10 UNL     1      -3.131  -0.009   0.450  1.00  0.00           C  
HETATM   16  C11 UNL     1      -4.582   0.351   0.665  1.00  0.00           C  
HETATM   17  O2  UNL     1      -4.715   1.711   0.387  1.00  0.00           O  
HETATM   18  O3  UNL     1      -2.884  -1.357   0.703  1.00  0.00           O  
HETATM   19  C12 UNL     1       1.156  -1.739  -3.315  1.00  0.00           C  
HETATM   20  O4  UNL     1       1.101  -2.200  -4.482  1.00  0.00           O  
HETATM   21  N5  UNL     1       2.215  -1.072  -2.817  1.00  0.00           N  
HETATM   22  C13 UNL     1       2.346   1.636   0.339  1.00  0.00           C  
HETATM   23  O5  UNL     1       1.590   1.928  -0.626  1.00  0.00           O  
HETATM   24  O6  UNL     1       2.162   2.292   1.541  1.00  0.00           O  
HETATM   25  H1  UNL     1       5.546   0.964  -0.143  1.00  0.00           H  
HETATM   26  H2  UNL     1       4.637   2.417   0.407  1.00  0.00           H  
HETATM   27  H3  UNL     1       4.993   1.123   1.584  1.00  0.00           H  
HETATM   28  H4  UNL     1       3.250  -0.185   0.987  1.00  0.00           H  
HETATM   29  H5  UNL     1       4.195   0.223  -1.753  1.00  0.00           H  
HETATM   30  H6  UNL     1      -2.787  -2.799  -1.368  1.00  0.00           H  
HETATM   31  H7  UNL     1      -1.180  -2.299   1.373  1.00  0.00           H  
HETATM   32  H8  UNL     1      -0.333   0.434   0.657  1.00  0.00           H  
HETATM   33  H9  UNL     1      -0.443  -0.358   2.276  1.00  0.00           H  
HETATM   34  H10 UNL     1      -2.650   0.429   2.534  1.00  0.00           H  
HETATM   35  H11 UNL     1      -2.808   2.477   1.598  1.00  0.00           H  
HETATM   36  H12 UNL     1      -2.788   0.321  -0.531  1.00  0.00           H  
HETATM   37  H13 UNL     1      -5.177  -0.203  -0.088  1.00  0.00           H  
HETATM   38  H14 UNL     1      -4.894   0.149   1.703  1.00  0.00           H  
HETATM   39  H15 UNL     1      -4.812   1.803  -0.595  1.00  0.00           H  
HETATM   40  H16 UNL     1       3.024  -0.942  -3.449  1.00  0.00           H  
HETATM   41  H17 UNL     1       2.491   3.238   1.728  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   22   28
CONECT    3    4   29
CONECT    4    5    5   21
CONECT    5    6
CONECT    6    7    7   10
CONECT    7    8   19
CONECT    8    9    9
CONECT    9   10   30
CONECT   10   11
CONECT   11   12   18   31
CONECT   12   13   32   33
CONECT   13   14   15   34
CONECT   14   35
CONECT   15   16   18   36
CONECT   16   17   37   38
CONECT   17   39
CONECT   19   20   20   21
CONECT   21   40
CONECT   22   23   23   24
CONECT   24   41
END

HMDB0249748
     RDKit          3D
n2-(1-Carboxyethyl)-2'-deoxyguanosine
 41 43  0  0  0  0  0  0  0  0999 V2000
    4.7327    1.3177    0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4247    0.6208    0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3915    0.0947   -1.1220 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2340   -0.5941   -1.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750   -0.7643   -0.7322 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1107   -1.4276   -1.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0674   -1.9265   -2.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0997   -2.5217   -2.6730 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7811   -2.4002   -1.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0470   -1.7283   -0.6157 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4933   -1.4332    0.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9605   -0.1766    1.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2466    0.6333    1.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0317    1.9730    1.2674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1305   -0.0092    0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5816    0.3511    0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7151    1.7108    0.3871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8839   -1.3570    0.7028 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1565   -1.7386   -3.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1015   -2.1999   -4.4818 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152   -1.0724   -2.8169 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3465    1.6361    0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5898    1.9284   -0.6261 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624    2.2924    1.5409 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5463    0.9638   -0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6366    2.4170    0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9929    1.1232    1.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2504   -0.1851    0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1952    0.2232   -1.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7867   -2.7991   -1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1805   -2.2987    1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3335    0.4337    0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4425   -0.3580    2.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6501    0.4286    2.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8083    2.4773    1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7880    0.3209   -0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1771   -0.2031   -0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8945    0.1485    1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8120    1.8029   -0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0238   -0.9421   -3.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4909    3.2384    1.7281 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
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
  7 19  1  0
 19 20  2  0
 19 21  1  0
  2 22  1  0
 22 23  2  0
 22 24  1  0
 21  4  1  0
 10  6  1  0
 18 11  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 21 40  1  0
 24 41  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-({6-hydroxy-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,9-dihydro-2H-purin-2-ylidene}amino)propanoate	HMDB

Chemical Formula

C₁₃H₁₇N₅O₆

Average Molecular Weight

339.308

Monoisotopic Molecular Weight

339.117883287

IUPAC Name

2-({9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-6,9-dihydro-1H-purin-2-yl}amino)propanoic acid

Traditional Name

2-({9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl}amino)propanoic acid

CAS Registry Number

Not Available

SMILES

CC(NC1=NC2=C(N=CN2C2CC(O)C(CO)O2)C(=O)N1)C(O)=O

InChI Identifier

InChI=1S/C13H17N5O6/c1-5(12(22)23)15-13-16-10-9(11(21)17-13)14-4-18(10)8-2-6(20)7(3-19)24-8/h4-8,19-20H,2-3H2,1H3,(H,22,23)(H2,15,16,17,21)

InChI Key

MXNKUBJIXVVNPY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine 2'-deoxyribonucleosides. Purine 2'-deoxyribonucleosides are compounds consisting of a purine linked to a ribose which lacks a hydroxyl group at position 2.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleosides

Sub Class

Purine 2'-deoxyribonucleosides

Direct Parent

Purine 2'-deoxyribonucleosides

Alternative Parents

Substituents

Purine 2'-deoxyribonucleoside
Alanine or derivatives
Alpha-amino acid or derivatives
Imidazopyrimidine
Purine
Hydroxypyrimidine
N-substituted imidazole
Pyrimidine
Azole
Imidazole
Heteroaromatic compound
Oxolane
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Primary alcohol
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

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	-1.9	ALOGPS
logP	-1.5	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	3.22	ChemAxon
pKa (Strongest Basic)	0.47	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	158.3 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	78.46 m³·mol⁻¹	ChemAxon
Polarizability	31.91 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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
DeepCCS	[M+H]+	175.626	30932474
DeepCCS	[M-H]-	173.268	30932474
DeepCCS	[M-2H]-	206.762	30932474
DeepCCS	[M+Na]+	182.551	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
n2-(1-Carboxyethyl)-2'-deoxyguanosine	CC(NC1=NC2=C(N=CN2C2CC(O)C(CO)O2)C(=O)N1)C(O)=O	4018.3	Standard polar	33892256
n2-(1-Carboxyethyl)-2'-deoxyguanosine	CC(NC1=NC2=C(N=CN2C2CC(O)C(CO)O2)C(=O)N1)C(O)=O	2389.2	Standard non polar	33892256
n2-(1-Carboxyethyl)-2'-deoxyguanosine	CC(NC1=NC2=C(N=CN2C2CC(O)C(CO)O2)C(=O)N1)C(O)=O	3503.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
n2-(1-Carboxyethyl)-2'-deoxyguanosine,4TMS,isomer #1	CC(C(=O)O[Si](C)(C)C)N(C1=NC2=C(N=CN2C2CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)O2)C(=O)[NH]1)[Si](C)(C)C	2925.9	Semi standard non polar	33892256
n2-(1-Carboxyethyl)-2'-deoxyguanosine,4TMS,isomer #1	CC(C(=O)O[Si](C)(C)C)N(C1=NC2=C(N=CN2C2CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)O2)C(=O)[NH]1)[Si](C)(C)C	3151.4	Standard non polar	33892256
n2-(1-Carboxyethyl)-2'-deoxyguanosine,4TMS,isomer #1	CC(C(=O)O[Si](C)(C)C)N(C1=NC2=C(N=CN2C2CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)O2)C(=O)[NH]1)[Si](C)(C)C	3855.0	Standard polar	33892256
n2-(1-Carboxyethyl)-2'-deoxyguanosine,4TMS,isomer #2	CC(NC1=NC2=C(N=CN2C2CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)O2)C(=O)N1[Si](C)(C)C)C(=O)O[Si](C)(C)C	3003.9	Semi standard non polar	33892256
n2-(1-Carboxyethyl)-2'-deoxyguanosine,4TMS,isomer #2	CC(NC1=NC2=C(N=CN2C2CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)O2)C(=O)N1[Si](C)(C)C)C(=O)O[Si](C)(C)C	3097.1	Standard non polar	33892256
n2-(1-Carboxyethyl)-2'-deoxyguanosine,4TMS,isomer #2	CC(NC1=NC2=C(N=CN2C2CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)O2)C(=O)N1[Si](C)(C)C)C(=O)O[Si](C)(C)C	3959.7	Standard polar	33892256
n2-(1-Carboxyethyl)-2'-deoxyguanosine,4TMS,isomer #3	CC(C(=O)O)N(C1=NC2=C(N=CN2C2CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)O2)C(=O)N1[Si](C)(C)C)[Si](C)(C)C	3014.2	Semi standard non polar	33892256
n2-(1-Carboxyethyl)-2'-deoxyguanosine,4TMS,isomer #3	CC(C(=O)O)N(C1=NC2=C(N=CN2C2CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)O2)C(=O)N1[Si](C)(C)C)[Si](C)(C)C	3221.8	Standard non polar	33892256
n2-(1-Carboxyethyl)-2'-deoxyguanosine,4TMS,isomer #3	CC(C(=O)O)N(C1=NC2=C(N=CN2C2CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)O2)C(=O)N1[Si](C)(C)C)[Si](C)(C)C	3996.5	Standard polar	33892256
n2-(1-Carboxyethyl)-2'-deoxyguanosine,4TMS,isomer #4	CC(C(=O)O[Si](C)(C)C)N(C1=NC2=C(N=CN2C2CC(O[Si](C)(C)C)C(CO)O2)C(=O)N1[Si](C)(C)C)[Si](C)(C)C	3030.9	Semi standard non polar	33892256
n2-(1-Carboxyethyl)-2'-deoxyguanosine,4TMS,isomer #4	CC(C(=O)O[Si](C)(C)C)N(C1=NC2=C(N=CN2C2CC(O[Si](C)(C)C)C(CO)O2)C(=O)N1[Si](C)(C)C)[Si](C)(C)C	3240.2	Standard non polar	33892256
n2-(1-Carboxyethyl)-2'-deoxyguanosine,4TMS,isomer #4	CC(C(=O)O[Si](C)(C)C)N(C1=NC2=C(N=CN2C2CC(O[Si](C)(C)C)C(CO)O2)C(=O)N1[Si](C)(C)C)[Si](C)(C)C	3947.6	Standard polar	33892256
n2-(1-Carboxyethyl)-2'-deoxyguanosine,4TMS,isomer #5	CC(C(=O)O[Si](C)(C)C)N(C1=NC2=C(N=CN2C2CC(O)C(CO[Si](C)(C)C)O2)C(=O)N1[Si](C)(C)C)[Si](C)(C)C	3014.6	Semi standard non polar	33892256
n2-(1-Carboxyethyl)-2'-deoxyguanosine,4TMS,isomer #5	CC(C(=O)O[Si](C)(C)C)N(C1=NC2=C(N=CN2C2CC(O)C(CO[Si](C)(C)C)O2)C(=O)N1[Si](C)(C)C)[Si](C)(C)C	3262.0	Standard non polar	33892256
n2-(1-Carboxyethyl)-2'-deoxyguanosine,4TMS,isomer #5	CC(C(=O)O[Si](C)(C)C)N(C1=NC2=C(N=CN2C2CC(O)C(CO[Si](C)(C)C)O2)C(=O)N1[Si](C)(C)C)[Si](C)(C)C	3997.0	Standard polar	33892256
n2-(1-Carboxyethyl)-2'-deoxyguanosine,5TMS,isomer #1	CC(C(=O)O[Si](C)(C)C)N(C1=NC2=C(N=CN2C2CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)O2)C(=O)N1[Si](C)(C)C)[Si](C)(C)C	3025.5	Semi standard non polar	33892256
n2-(1-Carboxyethyl)-2'-deoxyguanosine,5TMS,isomer #1	CC(C(=O)O[Si](C)(C)C)N(C1=NC2=C(N=CN2C2CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)O2)C(=O)N1[Si](C)(C)C)[Si](C)(C)C	3231.1	Standard non polar	33892256
n2-(1-Carboxyethyl)-2'-deoxyguanosine,5TMS,isomer #1	CC(C(=O)O[Si](C)(C)C)N(C1=NC2=C(N=CN2C2CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)O2)C(=O)N1[Si](C)(C)C)[Si](C)(C)C	3579.7	Standard polar	33892256
n2-(1-Carboxyethyl)-2'-deoxyguanosine,4TBDMS,isomer #1	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C1=NC2=C(N=CN2C2CC(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]1)[Si](C)(C)C(C)(C)C	3643.5	Semi standard non polar	33892256
n2-(1-Carboxyethyl)-2'-deoxyguanosine,4TBDMS,isomer #1	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C1=NC2=C(N=CN2C2CC(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]1)[Si](C)(C)C(C)(C)C	3981.2	Standard non polar	33892256
n2-(1-Carboxyethyl)-2'-deoxyguanosine,4TBDMS,isomer #1	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C1=NC2=C(N=CN2C2CC(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]1)[Si](C)(C)C(C)(C)C	4046.1	Standard polar	33892256
n2-(1-Carboxyethyl)-2'-deoxyguanosine,4TBDMS,isomer #2	CC(NC1=NC2=C(N=CN2C2CC(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O2)C(=O)N1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3801.5	Semi standard non polar	33892256
n2-(1-Carboxyethyl)-2'-deoxyguanosine,4TBDMS,isomer #2	CC(NC1=NC2=C(N=CN2C2CC(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O2)C(=O)N1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3918.6	Standard non polar	33892256
n2-(1-Carboxyethyl)-2'-deoxyguanosine,4TBDMS,isomer #2	CC(NC1=NC2=C(N=CN2C2CC(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O2)C(=O)N1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4099.9	Standard polar	33892256
n2-(1-Carboxyethyl)-2'-deoxyguanosine,4TBDMS,isomer #3	CC(C(=O)O)N(C1=NC2=C(N=CN2C2CC(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O2)C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3802.1	Semi standard non polar	33892256
n2-(1-Carboxyethyl)-2'-deoxyguanosine,4TBDMS,isomer #3	CC(C(=O)O)N(C1=NC2=C(N=CN2C2CC(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O2)C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4001.5	Standard non polar	33892256
n2-(1-Carboxyethyl)-2'-deoxyguanosine,4TBDMS,isomer #3	CC(C(=O)O)N(C1=NC2=C(N=CN2C2CC(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O2)C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4120.6	Standard polar	33892256
n2-(1-Carboxyethyl)-2'-deoxyguanosine,4TBDMS,isomer #4	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C1=NC2=C(N=CN2C2CC(O[Si](C)(C)C(C)(C)C)C(CO)O2)C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3762.9	Semi standard non polar	33892256
n2-(1-Carboxyethyl)-2'-deoxyguanosine,4TBDMS,isomer #4	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C1=NC2=C(N=CN2C2CC(O[Si](C)(C)C(C)(C)C)C(CO)O2)C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4033.0	Standard non polar	33892256
n2-(1-Carboxyethyl)-2'-deoxyguanosine,4TBDMS,isomer #4	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C1=NC2=C(N=CN2C2CC(O[Si](C)(C)C(C)(C)C)C(CO)O2)C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4053.3	Standard polar	33892256
n2-(1-Carboxyethyl)-2'-deoxyguanosine,4TBDMS,isomer #5	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C1=NC2=C(N=CN2C2CC(O)C(CO[Si](C)(C)C(C)(C)C)O2)C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3760.6	Semi standard non polar	33892256
n2-(1-Carboxyethyl)-2'-deoxyguanosine,4TBDMS,isomer #5	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C1=NC2=C(N=CN2C2CC(O)C(CO[Si](C)(C)C(C)(C)C)O2)C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4071.1	Standard non polar	33892256
n2-(1-Carboxyethyl)-2'-deoxyguanosine,4TBDMS,isomer #5	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C1=NC2=C(N=CN2C2CC(O)C(CO[Si](C)(C)C(C)(C)C)O2)C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4100.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N2-(1-Carboxyethyl)-2'-deoxyguanosine GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-9064000000-99cd18a9e7d0e85fa2ff	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N2-(1-Carboxyethyl)-2'-deoxyguanosine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N2-(1-Carboxyethyl)-2'-deoxyguanosine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N2-(1-Carboxyethyl)-2'-deoxyguanosine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N2-(1-Carboxyethyl)-2'-deoxyguanosine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N2-(1-Carboxyethyl)-2'-deoxyguanosine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N2-(1-Carboxyethyl)-2'-deoxyguanosine GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N2-(1-Carboxyethyl)-2'-deoxyguanosine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N2-(1-Carboxyethyl)-2'-deoxyguanosine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N2-(1-Carboxyethyl)-2'-deoxyguanosine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N2-(1-Carboxyethyl)-2'-deoxyguanosine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N2-(1-Carboxyethyl)-2'-deoxyguanosine GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N2-(1-Carboxyethyl)-2'-deoxyguanosine GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N2-(1-Carboxyethyl)-2'-deoxyguanosine GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N2-(1-Carboxyethyl)-2'-deoxyguanosine GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N2-(1-Carboxyethyl)-2'-deoxyguanosine GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N2-(1-Carboxyethyl)-2'-deoxyguanosine GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N2-(1-Carboxyethyl)-2'-deoxyguanosine GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N2-(1-Carboxyethyl)-2'-deoxyguanosine GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N2-(1-Carboxyethyl)-2'-deoxyguanosine GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N2-(1-Carboxyethyl)-2'-deoxyguanosine GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N2-(1-Carboxyethyl)-2'-deoxyguanosine GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N2-(1-Carboxyethyl)-2'-deoxyguanosine GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N2-(1-Carboxyethyl)-2'-deoxyguanosine GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N2-(1-Carboxyethyl)-2'-deoxyguanosine GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N2-(1-Carboxyethyl)-2'-deoxyguanosine 10V, Positive-QTOF	splash10-00di-0191000000-d11629fe19b60c75ef72	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N2-(1-Carboxyethyl)-2'-deoxyguanosine 20V, Positive-QTOF	splash10-0fk9-0590000000-7643e78094d9ac8293f8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N2-(1-Carboxyethyl)-2'-deoxyguanosine 40V, Positive-QTOF	splash10-0fmi-0970000000-7cc85cfd89cc852ba5f2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N2-(1-Carboxyethyl)-2'-deoxyguanosine 10V, Negative-QTOF	splash10-009i-0379000000-dfac74fa723b0173f4cd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N2-(1-Carboxyethyl)-2'-deoxyguanosine 20V, Negative-QTOF	splash10-004j-1950000000-c44a62afebefa625588e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N2-(1-Carboxyethyl)-2'-deoxyguanosine 40V, Negative-QTOF	splash10-002b-0920000000-b6f4988337c59a7fa27c	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

156963285

PDB ID

Not Available

ChEBI ID

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for N2-(1-Carboxyethyl)-2'-deoxyguanosine (HMDB0249748)

MOL for HMDB0249748 (N2-(1-Carboxyethyl)-2'-deoxyguanosine)

3D MOL for HMDB0249748 (N2-(1-Carboxyethyl)-2'-deoxyguanosine)

3D SDF for HMDB0249748 (N2-(1-Carboxyethyl)-2'-deoxyguanosine)

3D-SDF for HMDB0249748 (N2-(1-Carboxyethyl)-2'-deoxyguanosine)

PDB for HMDB0249748 (N2-(1-Carboxyethyl)-2'-deoxyguanosine)

3D PDB for HMDB0249748 (N2-(1-Carboxyethyl)-2'-deoxyguanosine)

SMILES for HMDB0249748 (N2-(1-Carboxyethyl)-2'-deoxyguanosine)

INCHI for HMDB0249748 (N2-(1-Carboxyethyl)-2'-deoxyguanosine)

Structure for HMDB0249748 (N2-(1-Carboxyethyl)-2'-deoxyguanosine)

3D Structure for HMDB0249748 (N2-(1-Carboxyethyl)-2'-deoxyguanosine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra