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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:52:26 UTC

Update Date

2021-09-26 22:57:37 UTC

HMDB ID

HMDB0247746

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Abeado

Description

MDL 73811, also known as abeado, belongs to the class of organic compounds known as 5'-deoxyribonucleosides. These are nucleosides in which the oxygen atom at the 5'position of the ribose moiety has been replaced by another atom. The nucleobases here are limited to purine, pyrimidine, and pyridine derivatives. Based on a literature review a small amount of articles have been published on MDL 73811. This compound has been identified in human blood as reported by (PMID: 31557052 ). Abeado is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Abeado 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

HMDB0247746
     RDKit          3D
Abeado
 48 50  0  0  0  0  0  0  0  0999 V2000
   -2.4670    0.8727    0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4496   -0.5262    0.0850 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2299   -1.3052    1.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6780   -1.0875    0.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3390   -0.2594    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8184   -0.1118    0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4273   -0.4074   -1.0802 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1098   -1.0250    0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2081   -0.6996   -1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0388   -1.3075   -0.7116 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7519   -0.3139   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1667   -0.5701   -0.1205 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8113   -1.6948   -0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1404   -1.5211   -0.3852 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3974   -0.2841    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5613    0.4216    0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8550   -0.1341    0.0969 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4290    1.7031    0.6418 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2341    2.2928    0.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1145    1.5924    0.5715 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1607    0.3286    0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3604    0.9983   -0.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264    1.6106   -1.4134 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0984    0.6750   -1.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5724    0.6294   -2.7724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4822    1.2361    0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7438    1.5427   -0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1529    1.0292    1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8596   -1.0943    2.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0329   -2.3930    0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2798   -1.6916    1.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7972    0.3600   -0.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0308    0.9667    0.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3116   -0.7424    0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7527   -0.2062   -1.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2828    0.1968   -1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5892   -0.7603    1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1184   -2.1711    0.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5972   -1.2418   -1.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847   -0.3519    1.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3638   -2.6490   -0.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2292   -0.4647   -0.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4417   -0.2030    0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1645    3.3265    1.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0183    1.6984    0.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1659    2.5919   -1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6474    1.4526   -1.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6186   -0.3081   -3.0818 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  3
  5  6  1  0
  6  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 11 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24  9  1  0
 21 12  1  0
 21 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
 11 40  1  0
 13 41  1  0
 17 42  1  0
 17 43  1  0
 19 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
M  END


  Mrv1652309112102522D          

 25 27  0  0  0  0            999 V2000
   -1.0106    3.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643    3.1395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4317    3.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3455    4.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5918    4.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5056    5.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7519    5.9365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505    2.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865    1.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.0091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    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   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115    1.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.8736    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
  4  3  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 11 24  1  0  0  0  0
 10 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247746

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(CC=CCN)CC1OC(C(O)C1O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C15H23N7O3/c1-21(5-3-2-4-16)6-9-11(23)12(24)15(25-9)22-8-20-10-13(17)18-7-19-14(10)22/h2-3,7-9,11-12,15,23-24H,4-6,16H2,1H3,(H2,17,18,19)

> <INCHI_KEY>
YWJCZGDVJQLZET-UHFFFAOYSA-N

> <FORMULA>
C15H23N7O3

> <MOLECULAR_WEIGHT>
349.395

> <EXACT_MASS>
349.186237629

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
36.683335577375075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(6-amino-9H-purin-9-yl)-5-{[(4-aminobut-2-en-1-yl)(methyl)amino]methyl}oxolane-3,4-diol

> <ALOGPS_LOGP>
-0.62

> <JCHEM_LOGP>
-1.6519854726666658

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
14.002606769971496

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.468213620930811

> <JCHEM_PKA_STRONGEST_BASIC>
9.656399444342131

> <JCHEM_POLAR_SURFACE_AREA>
148.56999999999996

> <JCHEM_REFRACTIVITY>
93.19080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(4-aminobut-2-en-1-yl)(methyl)amino]methyl}-5-(6-aminopurin-9-yl)oxolane-3,4-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247746
     RDKit          3D
Abeado
 48 50  0  0  0  0  0  0  0  0999 V2000
   -2.4670    0.8727    0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4496   -0.5262    0.0850 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2299   -1.3052    1.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6780   -1.0875    0.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3390   -0.2594    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8184   -0.1118    0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4273   -0.4074   -1.0802 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1098   -1.0250    0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2081   -0.6996   -1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0388   -1.3075   -0.7116 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7519   -0.3139   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1667   -0.5701   -0.1205 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8113   -1.6948   -0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1404   -1.5211   -0.3852 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3974   -0.2841    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5613    0.4216    0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8550   -0.1341    0.0969 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4290    1.7031    0.6418 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2341    2.2928    0.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1145    1.5924    0.5715 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1607    0.3286    0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3604    0.9983   -0.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264    1.6106   -1.4134 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0984    0.6750   -1.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5724    0.6294   -2.7724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4822    1.2361    0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7438    1.5427   -0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1529    1.0292    1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8596   -1.0943    2.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0329   -2.3930    0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2798   -1.6916    1.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7972    0.3600   -0.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0308    0.9667    0.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3116   -0.7424    0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7527   -0.2062   -1.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2828    0.1968   -1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5892   -0.7603    1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1184   -2.1711    0.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5972   -1.2418   -1.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847   -0.3519    1.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3638   -2.6490   -0.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2292   -0.4647   -0.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4417   -0.2030    0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1645    3.3265    1.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0183    1.6984    0.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1659    2.5919   -1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6474    1.4526   -1.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6186   -0.3081   -3.0818 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  3
  5  6  1  0
  6  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 11 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24  9  1  0
 21 12  1  0
 21 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
 11 40  1  0
 13 41  1  0
 17 42  1  0
 17 43  1  0
 19 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  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      -1.886   6.487   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -3.293   5.860   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -4.539   6.766   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.378   8.297   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.971   8.923   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.810  10.455   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -1.404  11.081   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -3.454   4.329   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.208   3.424   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.744   3.899   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.161   2.654   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.208   1.884   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       2.530   0.237   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       3.864  -2.073   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       2.530  -4.383   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0       1.701   2.654   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -0.268   5.364   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    2    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9   11   25                                                  
CONECT   11   10   12   24                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12    9                                                       
CONECT   14   12   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   14   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17   23                                                  
CONECT   23   22                                                            
CONECT   24   11                                                            
CONECT   25   10                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0247746
HETATM    1  C1  UNL     1      -2.467   0.873   0.400  1.00  0.00           C  
HETATM    2  N1  UNL     1      -2.450  -0.526   0.085  1.00  0.00           N  
HETATM    3  C2  UNL     1      -3.230  -1.305   1.007  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.678  -1.088   0.956  1.00  0.00           C  
HETATM    5  C4  UNL     1      -5.339  -0.259   0.189  1.00  0.00           C  
HETATM    6  C5  UNL     1      -6.818  -0.112   0.212  1.00  0.00           C  
HETATM    7  N2  UNL     1      -7.427  -0.407  -1.080  1.00  0.00           N  
HETATM    8  C6  UNL     1      -1.110  -1.025   0.082  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.208  -0.700  -1.022  1.00  0.00           C  
HETATM   10  O1  UNL     1       1.039  -1.307  -0.712  1.00  0.00           O  
HETATM   11  C8  UNL     1       1.752  -0.314  -0.055  1.00  0.00           C  
HETATM   12  N3  UNL     1       3.167  -0.570  -0.121  1.00  0.00           N  
HETATM   13  C9  UNL     1       3.811  -1.695  -0.461  1.00  0.00           C  
HETATM   14  N4  UNL     1       5.140  -1.521  -0.385  1.00  0.00           N  
HETATM   15  C10 UNL     1       5.397  -0.284   0.003  1.00  0.00           C  
HETATM   16  C11 UNL     1       6.561   0.422   0.244  1.00  0.00           C  
HETATM   17  N5  UNL     1       7.855  -0.134   0.097  1.00  0.00           N  
HETATM   18  N6  UNL     1       6.429   1.703   0.642  1.00  0.00           N  
HETATM   19  C12 UNL     1       5.234   2.293   0.807  1.00  0.00           C  
HETATM   20  N7  UNL     1       4.114   1.592   0.571  1.00  0.00           N  
HETATM   21  C13 UNL     1       4.161   0.329   0.176  1.00  0.00           C  
HETATM   22  C14 UNL     1       1.360   0.998  -0.616  1.00  0.00           C  
HETATM   23  O2  UNL     1       2.326   1.611  -1.413  1.00  0.00           O  
HETATM   24  C15 UNL     1       0.098   0.675  -1.419  1.00  0.00           C  
HETATM   25  O3  UNL     1       0.572   0.629  -2.772  1.00  0.00           O  
HETATM   26  H1  UNL     1      -1.482   1.236   0.822  1.00  0.00           H  
HETATM   27  H2  UNL     1      -2.744   1.543  -0.411  1.00  0.00           H  
HETATM   28  H3  UNL     1      -3.153   1.029   1.297  1.00  0.00           H  
HETATM   29  H4  UNL     1      -2.860  -1.094   2.051  1.00  0.00           H  
HETATM   30  H5  UNL     1      -3.033  -2.393   0.843  1.00  0.00           H  
HETATM   31  H6  UNL     1      -5.280  -1.692   1.641  1.00  0.00           H  
HETATM   32  H7  UNL     1      -4.797   0.360  -0.513  1.00  0.00           H  
HETATM   33  H8  UNL     1      -7.031   0.967   0.471  1.00  0.00           H  
HETATM   34  H9  UNL     1      -7.312  -0.742   0.968  1.00  0.00           H  
HETATM   35  H10 UNL     1      -6.753  -0.206  -1.853  1.00  0.00           H  
HETATM   36  H11 UNL     1      -8.283   0.197  -1.148  1.00  0.00           H  
HETATM   37  H12 UNL     1      -0.589  -0.760   1.064  1.00  0.00           H  
HETATM   38  H13 UNL     1      -1.118  -2.171   0.157  1.00  0.00           H  
HETATM   39  H14 UNL     1      -0.597  -1.242  -1.951  1.00  0.00           H  
HETATM   40  H15 UNL     1       1.385  -0.352   1.023  1.00  0.00           H  
HETATM   41  H16 UNL     1       3.364  -2.649  -0.766  1.00  0.00           H  
HETATM   42  H17 UNL     1       8.229  -0.465  -0.796  1.00  0.00           H  
HETATM   43  H18 UNL     1       8.442  -0.203   0.956  1.00  0.00           H  
HETATM   44  H19 UNL     1       5.165   3.327   1.127  1.00  0.00           H  
HETATM   45  H20 UNL     1       1.018   1.698   0.182  1.00  0.00           H  
HETATM   46  H21 UNL     1       2.166   2.592  -1.445  1.00  0.00           H  
HETATM   47  H22 UNL     1      -0.647   1.453  -1.326  1.00  0.00           H  
HETATM   48  H23 UNL     1       0.619  -0.308  -3.082  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    8
CONECT    3    4   29   30
CONECT    4    5    5   31
CONECT    5    6   32
CONECT    6    7   33   34
CONECT    7   35   36
CONECT    8    9   37   38
CONECT    9   10   24   39
CONECT   10   11
CONECT   11   12   22   40
CONECT   12   13   21
CONECT   13   14   14   41
CONECT   14   15
CONECT   15   16   16   21
CONECT   16   17   18
CONECT   17   42   43
CONECT   18   19   19
CONECT   19   20   44
CONECT   20   21   21
CONECT   22   23   24   45
CONECT   23   46
CONECT   24   25   47
CONECT   25   48
END

HMDB0247746
     RDKit          3D
Abeado
 48 50  0  0  0  0  0  0  0  0999 V2000
   -2.4670    0.8727    0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4496   -0.5262    0.0850 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2299   -1.3052    1.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6780   -1.0875    0.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3390   -0.2594    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8184   -0.1118    0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4273   -0.4074   -1.0802 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1098   -1.0250    0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2081   -0.6996   -1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0388   -1.3075   -0.7116 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7519   -0.3139   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1667   -0.5701   -0.1205 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8113   -1.6948   -0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1404   -1.5211   -0.3852 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3974   -0.2841    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5613    0.4216    0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8550   -0.1341    0.0969 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4290    1.7031    0.6418 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2341    2.2928    0.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1145    1.5924    0.5715 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1607    0.3286    0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3604    0.9983   -0.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264    1.6106   -1.4134 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0984    0.6750   -1.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5724    0.6294   -2.7724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4822    1.2361    0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7438    1.5427   -0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1529    1.0292    1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8596   -1.0943    2.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0329   -2.3930    0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2798   -1.6916    1.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7972    0.3600   -0.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0308    0.9667    0.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3116   -0.7424    0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7527   -0.2062   -1.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2828    0.1968   -1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5892   -0.7603    1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1184   -2.1711    0.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5972   -1.2418   -1.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847   -0.3519    1.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3638   -2.6490   -0.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2292   -0.4647   -0.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4417   -0.2030    0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1645    3.3265    1.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0183    1.6984    0.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1659    2.5919   -1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6474    1.4526   -1.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6186   -0.3081   -3.0818 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  3
  5  6  1  0
  6  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 11 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24  9  1  0
 21 12  1  0
 21 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
 11 40  1  0
 13 41  1  0
 17 42  1  0
 17 43  1  0
 19 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
AbeAdo	MeSH
5'-((-4-Amino-2-butenyl)methylamino)-5'-deoxyadenosine	MeSH
5'-(((Z)-4-Amino-2-butenyl)methylamino)-5'-deoxyadenosine	MeSH

Chemical Formula

C₁₅H₂₃N₇O₃

Average Molecular Weight

349.395

Monoisotopic Molecular Weight

349.186237629

IUPAC Name

2-(6-amino-9H-purin-9-yl)-5-{[(4-aminobut-2-en-1-yl)(methyl)amino]methyl}oxolane-3,4-diol

Traditional Name

2-{[(4-aminobut-2-en-1-yl)(methyl)amino]methyl}-5-(6-aminopurin-9-yl)oxolane-3,4-diol

CAS Registry Number

Not Available

SMILES

CN(CC=CCN)CC1OC(C(O)C1O)N1C=NC2=C1N=CN=C2N

InChI Identifier

InChI=1S/C15H23N7O3/c1-21(5-3-2-4-16)6-9-11(23)12(24)15(25-9)22-8-20-10-13(17)18-7-19-14(10)22/h2-3,7-9,11-12,15,23-24H,4-6,16H2,1H3,(H2,17,18,19)

InChI Key

YWJCZGDVJQLZET-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 5'-deoxyribonucleosides. These are nucleosides in which the oxygen atom at the 5'position of the ribose moiety has been replaced by another atom. The nucleobases here are limited to purine, pyrimidine, and pyridine derivatives.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

5'-deoxyribonucleosides

Sub Class

Not Available

Direct Parent

5'-deoxyribonucleosides

Alternative Parents

Substituents

5'-deoxyribonucleoside
Glycosyl compound
N-glycosyl compound
6-aminopurine
Pentose monosaccharide
Imidazopyrimidine
Purine
Aminopyrimidine
Monosaccharide
N-substituted imidazole
Pyrimidine
Imidolactam
Oxolane
Azole
Heteroaromatic compound
Imidazole
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
1,2-diol
Organoheterocyclic compound
Azacycle
Oxacycle
Amine
Primary aliphatic amine
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Organic oxygen compound
Organooxygen compound
Primary amine
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)

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	-0.62	ALOGPS
logP	-1.7	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	12.47	ChemAxon
pKa (Strongest Basic)	9.66	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	148.57 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	93.19 m³·mol⁻¹	ChemAxon
Polarizability	36.68 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	168.325	30932474
DeepCCS	[M-H]-	165.956	30932474
DeepCCS	[M-2H]-	199.882	30932474
DeepCCS	[M+Na]+	176.173	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Abeado	CN(CC=CCN)CC1OC(C(O)C1O)N1C=NC2=C1N=CN=C2N	3572.8	Standard polar	33892256
Abeado	CN(CC=CCN)CC1OC(C(O)C1O)N1C=NC2=C1N=CN=C2N	2273.9	Standard non polar	33892256
Abeado	CN(CC=CCN)CC1OC(C(O)C1O)N1C=NC2=C1N=CN=C2N	3233.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Abeado,3TMS,isomer #1	CN(CC=CCN[Si](C)(C)C)CC1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3184.1	Semi standard non polar	33892256
Abeado,3TMS,isomer #1	CN(CC=CCN[Si](C)(C)C)CC1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3160.1	Standard non polar	33892256
Abeado,3TMS,isomer #1	CN(CC=CCN[Si](C)(C)C)CC1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4778.2	Standard polar	33892256
Abeado,3TMS,isomer #10	CN(CC=CCN[Si](C)(C)C)CC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O	3281.0	Semi standard non polar	33892256
Abeado,3TMS,isomer #10	CN(CC=CCN[Si](C)(C)C)CC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O	3425.0	Standard non polar	33892256
Abeado,3TMS,isomer #10	CN(CC=CCN[Si](C)(C)C)CC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O	4707.7	Standard polar	33892256
Abeado,3TMS,isomer #2	CN(CC=CCN)CC1OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3141.7	Semi standard non polar	33892256
Abeado,3TMS,isomer #2	CN(CC=CCN)CC1OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3154.6	Standard non polar	33892256
Abeado,3TMS,isomer #2	CN(CC=CCN)CC1OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4914.5	Standard polar	33892256
Abeado,3TMS,isomer #3	CN(CC=CCN[Si](C)(C)C)CC1OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O	3240.3	Semi standard non polar	33892256
Abeado,3TMS,isomer #3	CN(CC=CCN[Si](C)(C)C)CC1OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O	3261.0	Standard non polar	33892256
Abeado,3TMS,isomer #3	CN(CC=CCN[Si](C)(C)C)CC1OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O	4879.9	Standard polar	33892256
Abeado,3TMS,isomer #4	CN(CC=CCN([Si](C)(C)C)[Si](C)(C)C)CC1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C)C1O	3285.3	Semi standard non polar	33892256
Abeado,3TMS,isomer #4	CN(CC=CCN([Si](C)(C)C)[Si](C)(C)C)CC1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C)C1O	3378.2	Standard non polar	33892256
Abeado,3TMS,isomer #4	CN(CC=CCN([Si](C)(C)C)[Si](C)(C)C)CC1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C)C1O	5005.3	Standard polar	33892256
Abeado,3TMS,isomer #5	CN(CC=CCN)CC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O	3146.2	Semi standard non polar	33892256
Abeado,3TMS,isomer #5	CN(CC=CCN)CC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O	3301.7	Standard non polar	33892256
Abeado,3TMS,isomer #5	CN(CC=CCN)CC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O	4814.6	Standard polar	33892256
Abeado,3TMS,isomer #6	CN(CC=CCN[Si](C)(C)C)CC1OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C	3245.2	Semi standard non polar	33892256
Abeado,3TMS,isomer #6	CN(CC=CCN[Si](C)(C)C)CC1OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C	3262.0	Standard non polar	33892256
Abeado,3TMS,isomer #6	CN(CC=CCN[Si](C)(C)C)CC1OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C	4854.9	Standard polar	33892256
Abeado,3TMS,isomer #7	CN(CC=CCN([Si](C)(C)C)[Si](C)(C)C)CC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O[Si](C)(C)C	3285.2	Semi standard non polar	33892256
Abeado,3TMS,isomer #7	CN(CC=CCN([Si](C)(C)C)[Si](C)(C)C)CC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O[Si](C)(C)C	3376.0	Standard non polar	33892256
Abeado,3TMS,isomer #7	CN(CC=CCN([Si](C)(C)C)[Si](C)(C)C)CC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O[Si](C)(C)C	4986.3	Standard polar	33892256
Abeado,3TMS,isomer #8	CN(CC=CCN)CC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C	3156.7	Semi standard non polar	33892256
Abeado,3TMS,isomer #8	CN(CC=CCN)CC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C	3296.2	Standard non polar	33892256
Abeado,3TMS,isomer #8	CN(CC=CCN)CC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C	4794.8	Standard polar	33892256
Abeado,3TMS,isomer #9	CN(CC=CCN([Si](C)(C)C)[Si](C)(C)C)CC1OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)C(O)C1O	3356.5	Semi standard non polar	33892256
Abeado,3TMS,isomer #9	CN(CC=CCN([Si](C)(C)C)[Si](C)(C)C)CC1OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)C(O)C1O	3486.8	Standard non polar	33892256
Abeado,3TMS,isomer #9	CN(CC=CCN([Si](C)(C)C)[Si](C)(C)C)CC1OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)C(O)C1O	5051.1	Standard polar	33892256
Abeado,4TMS,isomer #1	CN(CC=CCN[Si](C)(C)C)CC1OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3215.8	Semi standard non polar	33892256
Abeado,4TMS,isomer #1	CN(CC=CCN[Si](C)(C)C)CC1OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3204.9	Standard non polar	33892256
Abeado,4TMS,isomer #1	CN(CC=CCN[Si](C)(C)C)CC1OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4396.9	Standard polar	33892256
Abeado,4TMS,isomer #2	CN(CC=CCN([Si](C)(C)C)[Si](C)(C)C)CC1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3274.1	Semi standard non polar	33892256
Abeado,4TMS,isomer #2	CN(CC=CCN([Si](C)(C)C)[Si](C)(C)C)CC1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3319.1	Standard non polar	33892256
Abeado,4TMS,isomer #2	CN(CC=CCN([Si](C)(C)C)[Si](C)(C)C)CC1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4657.8	Standard polar	33892256
Abeado,4TMS,isomer #3	CN(CC=CCN)CC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3156.4	Semi standard non polar	33892256
Abeado,4TMS,isomer #3	CN(CC=CCN)CC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3210.8	Standard non polar	33892256
Abeado,4TMS,isomer #3	CN(CC=CCN)CC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4436.7	Standard polar	33892256
Abeado,4TMS,isomer #4	CN(CC=CCN([Si](C)(C)C)[Si](C)(C)C)CC1OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O	3332.4	Semi standard non polar	33892256
Abeado,4TMS,isomer #4	CN(CC=CCN([Si](C)(C)C)[Si](C)(C)C)CC1OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O	3417.3	Standard non polar	33892256
Abeado,4TMS,isomer #4	CN(CC=CCN([Si](C)(C)C)[Si](C)(C)C)CC1OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O	4675.1	Standard polar	33892256
Abeado,4TMS,isomer #5	CN(CC=CCN[Si](C)(C)C)CC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O	3242.0	Semi standard non polar	33892256
Abeado,4TMS,isomer #5	CN(CC=CCN[Si](C)(C)C)CC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O	3339.2	Standard non polar	33892256
Abeado,4TMS,isomer #5	CN(CC=CCN[Si](C)(C)C)CC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O	4304.7	Standard polar	33892256
Abeado,4TMS,isomer #6	CN(CC=CCN([Si](C)(C)C)[Si](C)(C)C)CC1OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C	3333.8	Semi standard non polar	33892256
Abeado,4TMS,isomer #6	CN(CC=CCN([Si](C)(C)C)[Si](C)(C)C)CC1OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C	3417.5	Standard non polar	33892256
Abeado,4TMS,isomer #6	CN(CC=CCN([Si](C)(C)C)[Si](C)(C)C)CC1OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C	4650.6	Standard polar	33892256
Abeado,4TMS,isomer #7	CN(CC=CCN[Si](C)(C)C)CC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C	3244.6	Semi standard non polar	33892256
Abeado,4TMS,isomer #7	CN(CC=CCN[Si](C)(C)C)CC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C	3331.3	Standard non polar	33892256
Abeado,4TMS,isomer #7	CN(CC=CCN[Si](C)(C)C)CC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C	4277.5	Standard polar	33892256
Abeado,4TMS,isomer #8	CN(CC=CCN([Si](C)(C)C)[Si](C)(C)C)CC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O	3385.0	Semi standard non polar	33892256
Abeado,4TMS,isomer #8	CN(CC=CCN([Si](C)(C)C)[Si](C)(C)C)CC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O	3567.3	Standard non polar	33892256
Abeado,4TMS,isomer #8	CN(CC=CCN([Si](C)(C)C)[Si](C)(C)C)CC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O	4487.2	Standard polar	33892256
Abeado,5TMS,isomer #1	CN(CC=CCN([Si](C)(C)C)[Si](C)(C)C)CC1OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3338.2	Semi standard non polar	33892256
Abeado,5TMS,isomer #1	CN(CC=CCN([Si](C)(C)C)[Si](C)(C)C)CC1OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3362.5	Standard non polar	33892256
Abeado,5TMS,isomer #1	CN(CC=CCN([Si](C)(C)C)[Si](C)(C)C)CC1OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4265.8	Standard polar	33892256
Abeado,5TMS,isomer #2	CN(CC=CCN[Si](C)(C)C)CC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3240.6	Semi standard non polar	33892256
Abeado,5TMS,isomer #2	CN(CC=CCN[Si](C)(C)C)CC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3234.7	Standard non polar	33892256
Abeado,5TMS,isomer #2	CN(CC=CCN[Si](C)(C)C)CC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3891.8	Standard polar	33892256
Abeado,5TMS,isomer #3	CN(CC=CCN([Si](C)(C)C)[Si](C)(C)C)CC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O	3383.3	Semi standard non polar	33892256
Abeado,5TMS,isomer #3	CN(CC=CCN([Si](C)(C)C)[Si](C)(C)C)CC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O	3471.0	Standard non polar	33892256
Abeado,5TMS,isomer #3	CN(CC=CCN([Si](C)(C)C)[Si](C)(C)C)CC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O	4155.3	Standard polar	33892256
Abeado,5TMS,isomer #4	CN(CC=CCN([Si](C)(C)C)[Si](C)(C)C)CC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C	3381.9	Semi standard non polar	33892256
Abeado,5TMS,isomer #4	CN(CC=CCN([Si](C)(C)C)[Si](C)(C)C)CC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C	3460.4	Standard non polar	33892256
Abeado,5TMS,isomer #4	CN(CC=CCN([Si](C)(C)C)[Si](C)(C)C)CC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C	4129.1	Standard polar	33892256
Abeado,6TMS,isomer #1	CN(CC=CCN([Si](C)(C)C)[Si](C)(C)C)CC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3405.4	Semi standard non polar	33892256
Abeado,6TMS,isomer #1	CN(CC=CCN([Si](C)(C)C)[Si](C)(C)C)CC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3362.2	Standard non polar	33892256
Abeado,6TMS,isomer #1	CN(CC=CCN([Si](C)(C)C)[Si](C)(C)C)CC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3779.2	Standard polar	33892256
Abeado,3TBDMS,isomer #1	CN(CC=CCN[Si](C)(C)C(C)(C)C)CC1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3738.1	Semi standard non polar	33892256
Abeado,3TBDMS,isomer #1	CN(CC=CCN[Si](C)(C)C(C)(C)C)CC1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3778.2	Standard non polar	33892256
Abeado,3TBDMS,isomer #1	CN(CC=CCN[Si](C)(C)C(C)(C)C)CC1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4773.0	Standard polar	33892256
Abeado,3TBDMS,isomer #10	CN(CC=CCN[Si](C)(C)C(C)(C)C)CC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O	3789.6	Semi standard non polar	33892256
Abeado,3TBDMS,isomer #10	CN(CC=CCN[Si](C)(C)C(C)(C)C)CC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O	3995.9	Standard non polar	33892256
Abeado,3TBDMS,isomer #10	CN(CC=CCN[Si](C)(C)C(C)(C)C)CC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O	4623.8	Standard polar	33892256
Abeado,3TBDMS,isomer #2	CN(CC=CCN)CC1OC(N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3666.0	Semi standard non polar	33892256
Abeado,3TBDMS,isomer #2	CN(CC=CCN)CC1OC(N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3787.3	Standard non polar	33892256
Abeado,3TBDMS,isomer #2	CN(CC=CCN)CC1OC(N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4867.0	Standard polar	33892256
Abeado,3TBDMS,isomer #3	CN(CC=CCN[Si](C)(C)C(C)(C)C)CC1OC(N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O	3753.4	Semi standard non polar	33892256
Abeado,3TBDMS,isomer #3	CN(CC=CCN[Si](C)(C)C(C)(C)C)CC1OC(N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O	3889.5	Standard non polar	33892256
Abeado,3TBDMS,isomer #3	CN(CC=CCN[Si](C)(C)C(C)(C)C)CC1OC(N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O	4819.3	Standard polar	33892256
Abeado,3TBDMS,isomer #4	CN(CC=CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O	3855.2	Semi standard non polar	33892256
Abeado,3TBDMS,isomer #4	CN(CC=CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O	3934.8	Standard non polar	33892256
Abeado,3TBDMS,isomer #4	CN(CC=CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O	4936.5	Standard polar	33892256
Abeado,3TBDMS,isomer #5	CN(CC=CCN)CC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O	3647.0	Semi standard non polar	33892256
Abeado,3TBDMS,isomer #5	CN(CC=CCN)CC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O	3900.8	Standard non polar	33892256
Abeado,3TBDMS,isomer #5	CN(CC=CCN)CC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O	4723.7	Standard polar	33892256
Abeado,3TBDMS,isomer #6	CN(CC=CCN[Si](C)(C)C(C)(C)C)CC1OC(N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C	3755.5	Semi standard non polar	33892256
Abeado,3TBDMS,isomer #6	CN(CC=CCN[Si](C)(C)C(C)(C)C)CC1OC(N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C	3889.6	Standard non polar	33892256
Abeado,3TBDMS,isomer #6	CN(CC=CCN[Si](C)(C)C(C)(C)C)CC1OC(N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C	4794.8	Standard polar	33892256
Abeado,3TBDMS,isomer #7	CN(CC=CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C	3860.0	Semi standard non polar	33892256
Abeado,3TBDMS,isomer #7	CN(CC=CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C	3932.6	Standard non polar	33892256
Abeado,3TBDMS,isomer #7	CN(CC=CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C	4918.9	Standard polar	33892256
Abeado,3TBDMS,isomer #8	CN(CC=CCN)CC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C	3649.3	Semi standard non polar	33892256
Abeado,3TBDMS,isomer #8	CN(CC=CCN)CC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C	3898.2	Standard non polar	33892256
Abeado,3TBDMS,isomer #8	CN(CC=CCN)CC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C	4705.5	Standard polar	33892256
Abeado,3TBDMS,isomer #9	CN(CC=CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC1OC(N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O	3899.9	Semi standard non polar	33892256
Abeado,3TBDMS,isomer #9	CN(CC=CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC1OC(N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O	4029.6	Standard non polar	33892256
Abeado,3TBDMS,isomer #9	CN(CC=CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC1OC(N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O	4958.4	Standard polar	33892256
Abeado,4TBDMS,isomer #1	CN(CC=CCN[Si](C)(C)C(C)(C)C)CC1OC(N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3897.0	Semi standard non polar	33892256
Abeado,4TBDMS,isomer #1	CN(CC=CCN[Si](C)(C)C(C)(C)C)CC1OC(N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3982.3	Standard non polar	33892256
Abeado,4TBDMS,isomer #1	CN(CC=CCN[Si](C)(C)C(C)(C)C)CC1OC(N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4496.7	Standard polar	33892256
Abeado,4TBDMS,isomer #2	CN(CC=CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4015.1	Semi standard non polar	33892256
Abeado,4TBDMS,isomer #2	CN(CC=CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4023.8	Standard non polar	33892256
Abeado,4TBDMS,isomer #2	CN(CC=CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4687.3	Standard polar	33892256
Abeado,4TBDMS,isomer #3	CN(CC=CCN)CC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3795.0	Semi standard non polar	33892256
Abeado,4TBDMS,isomer #3	CN(CC=CCN)CC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3977.0	Standard non polar	33892256
Abeado,4TBDMS,isomer #3	CN(CC=CCN)CC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4477.4	Standard polar	33892256
Abeado,4TBDMS,isomer #4	CN(CC=CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC1OC(N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O	4028.2	Semi standard non polar	33892256
Abeado,4TBDMS,isomer #4	CN(CC=CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC1OC(N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O	4142.9	Standard non polar	33892256
Abeado,4TBDMS,isomer #4	CN(CC=CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC1OC(N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O	4680.1	Standard polar	33892256
Abeado,4TBDMS,isomer #5	CN(CC=CCN[Si](C)(C)C(C)(C)C)CC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O	3892.3	Semi standard non polar	33892256
Abeado,4TBDMS,isomer #5	CN(CC=CCN[Si](C)(C)C(C)(C)C)CC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O	4106.4	Standard non polar	33892256
Abeado,4TBDMS,isomer #5	CN(CC=CCN[Si](C)(C)C(C)(C)C)CC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O	4378.6	Standard polar	33892256
Abeado,4TBDMS,isomer #6	CN(CC=CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC1OC(N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C	4030.5	Semi standard non polar	33892256
Abeado,4TBDMS,isomer #6	CN(CC=CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC1OC(N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C	4140.6	Standard non polar	33892256
Abeado,4TBDMS,isomer #6	CN(CC=CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC1OC(N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C	4658.5	Standard polar	33892256
Abeado,4TBDMS,isomer #7	CN(CC=CCN[Si](C)(C)C(C)(C)C)CC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C	3890.8	Semi standard non polar	33892256
Abeado,4TBDMS,isomer #7	CN(CC=CCN[Si](C)(C)C(C)(C)C)CC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C	4101.1	Standard non polar	33892256
Abeado,4TBDMS,isomer #7	CN(CC=CCN[Si](C)(C)C(C)(C)C)CC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C	4356.0	Standard polar	33892256
Abeado,4TBDMS,isomer #8	CN(CC=CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O	4094.3	Semi standard non polar	33892256
Abeado,4TBDMS,isomer #8	CN(CC=CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O	4246.5	Standard non polar	33892256
Abeado,4TBDMS,isomer #8	CN(CC=CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O	4483.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Abeado GC-MS (Non-derivatized) - 70eV, Positive	splash10-08gl-9800000000-33584fe154cfce9ee1ff	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Abeado GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Abeado GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Abeado GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Abeado GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Abeado GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Abeado GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Abeado GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Abeado GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Abeado GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Abeado GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Abeado GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Abeado GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Abeado GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Abeado GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Abeado GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Abeado GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Abeado GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Abeado GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Abeado GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Abeado GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Abeado GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Abeado GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Abeado GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Abeado GC-MS (TBDMS_2_7) - 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 - Abeado 10V, Positive-QTOF	splash10-0udi-0309000000-90c566971d2a5ae4d87a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Abeado 20V, Positive-QTOF	splash10-000i-0911000000-dcea05f0807ae07fbfef	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Abeado 40V, Positive-QTOF	splash10-0079-6900000000-703bcad4776d4dc2e40f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Abeado 10V, Negative-QTOF	splash10-0002-0109000000-7cccece7161b80d31b55	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Abeado 20V, Negative-QTOF	splash10-001i-0912000000-a55cbad2d2ee8da43d66	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Abeado 40V, Negative-QTOF	splash10-0a4i-2900000000-5fdb11627db2de92bc74	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 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	¹³C NMR Spectrum (1D, 300 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, 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	¹H NMR Spectrum (1D, 600 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	¹³C NMR Spectrum (1D, 700 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, 800 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, 900 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

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

28679531

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

462073

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 Abeado (HMDB0247746)

MOL for HMDB0247746 (Abeado)

3D MOL for HMDB0247746 (Abeado)

3D SDF for HMDB0247746 (Abeado)

3D-SDF for HMDB0247746 (Abeado)

PDB for HMDB0247746 (Abeado)

3D PDB for HMDB0247746 (Abeado)

SMILES for HMDB0247746 (Abeado)

INCHI for HMDB0247746 (Abeado)

Structure for HMDB0247746 (Abeado)

3D Structure for HMDB0247746 (Abeado)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra