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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-07-25 00:11:58 UTC

Update Date

2021-09-14 15:19:04 UTC

HMDB ID

HMDB0013031

Secondary Accession Numbers

HMDB13031

Metabolite Identification

Common Name

O2'-4a-cyclic-tetrahydrobiopterin

Description

O2'-4a-cyclic-tetrahydrobiopterin belongs to the class of organic compounds known as pterins and derivatives. These are polycyclic aromatic compounds containing a pterin moiety, which consist of a pteridine ring bearing a ketone and an amine group to form 2-aminopteridin-4(3H)-one. Based on a literature review very few articles have been published on O2'-4a-cyclic-tetrahydrobiopterin.

Structure

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

HMDB0013031
     RDKit          3D
O2'-4a-cyclic-tetrahydrobiopterin
 30 32  0  0  0  0  0  0  0  0999 V2000
   -2.3887    2.1112    0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5399    1.0987   -0.1656 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3220    0.9942    0.5042 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6351    0.3026   -0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1122   -0.4643   -1.2193 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1518   -1.2609   -0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7134   -2.0843    0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906   -1.6422    1.2174 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3557   -0.6747    0.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6107   -0.6768    0.7534 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4543    0.2661    0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8565    0.2399    0.3039 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9295    1.1338   -0.6836 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5405    1.2308   -0.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197    2.0990   -1.7458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2480   -0.2629   -0.1961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8070   -0.5856    1.0154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1677    1.5757    1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9089    2.7763   -0.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7786    2.7625    1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3373    1.3882   -1.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4310   -0.9666   -1.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5576   -1.9356   -1.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6139   -3.1585    0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5175   -2.0848    1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7564   -2.0216    2.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4752    0.8827   -0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2703   -0.4401    0.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9811   -0.2066   -1.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7796   -0.3961    0.9923 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
  6 16  1  0
 16 17  1  0
 16  2  1  0
  9  4  1  0
 14  4  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  6
  5 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
 12 27  1  0
 12 28  1  0
 16 29  1  6
 17 30  1  0
M  END


  Mrv1652303102016492D          

 17 19  0  0  1  0            999 V2000
   12.6043  -16.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9200  -17.6088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7450  -17.6088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3283  -18.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1035  -18.2751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3366  -19.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9200  -19.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7450  -19.6005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3283  -19.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0428  -19.4297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7573  -19.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4718  -19.4297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7573  -18.1922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0428  -17.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0428  -16.9547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3366  -18.1922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5744  -17.8764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  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  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0013031

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@H]1OC23NC(CNC2=NC(N)=NC3=O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N5O3/c1-3-5(15)4-2-11-6-9(14-4,17-3)7(16)13-8(10)12-6/h3-5,14-15H,2H2,1H3,(H3,10,11,12,13,16)/t3-,4?,5+,9?/m1/s1

> <INCHI_KEY>
JZTDUNXDDUJXRZ-UPYOWCHBSA-N

> <FORMULA>
C9H13N5O3

> <MOLECULAR_WEIGHT>
239.2312

> <EXACT_MASS>
239.101839307

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
22.177499364697425

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10R,11R)-4-amino-10-hydroxy-11-methyl-12-oxa-3,5,7,13-tetraazatricyclo[7.3.1.0^{1,6}]trideca-3,5-dien-2-one

> <ALOGPS_LOGP>
-1.67

> <JCHEM_LOGP>
-1.9725548943333333

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.23189706545675

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.568547752460386

> <JCHEM_PKA_STRONGEST_BASIC>
3.0128319424798145

> <JCHEM_POLAR_SURFACE_AREA>
121.33

> <JCHEM_REFRACTIVITY>
55.0852

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10R,11R)-4-amino-10-hydroxy-11-methyl-12-oxa-3,5,7,13-tetraazatricyclo[7.3.1.0^{1,6}]trideca-3,5-dien-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0013031
     RDKit          3D
O2'-4a-cyclic-tetrahydrobiopterin
 30 32  0  0  0  0  0  0  0  0999 V2000
   -2.3887    2.1112    0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5399    1.0987   -0.1656 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3220    0.9942    0.5042 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6351    0.3026   -0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1122   -0.4643   -1.2193 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1518   -1.2609   -0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7134   -2.0843    0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906   -1.6422    1.2174 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3557   -0.6747    0.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6107   -0.6768    0.7534 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4543    0.2661    0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8565    0.2399    0.3039 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9295    1.1338   -0.6836 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5405    1.2308   -0.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197    2.0990   -1.7458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2480   -0.2629   -0.1961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8070   -0.5856    1.0154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1677    1.5757    1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9089    2.7763   -0.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7786    2.7625    1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3373    1.3882   -1.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4310   -0.9666   -1.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5576   -1.9356   -1.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6139   -3.1585    0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5175   -2.0848    1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7564   -2.0216    2.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4752    0.8827   -0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2703   -0.4401    0.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9811   -0.2066   -1.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7796   -0.3961    0.9923 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
  6 16  1  0
 16 17  1  0
 16  2  1  0
  9  4  1  0
 14  4  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  6
  5 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
 12 27  1  0
 12 28  1  0
 16 29  1  6
 17 30  1  0
M  END

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0      23.528 -31.447   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.117 -32.870   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      25.657 -32.870   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      26.746 -33.959   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      24.460 -34.114   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      23.028 -35.499   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      24.117 -36.588   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      25.657 -36.588   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      26.746 -35.499   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      28.080 -36.269   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      29.414 -35.499   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      30.747 -36.269   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0      29.414 -33.959   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      28.080 -33.189   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      28.080 -31.649   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      23.028 -33.959   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      21.606 -33.369   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9   14                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   16                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    4    8   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14    4   13   15                                                  
CONECT   15   14                                                            
CONECT   16    2    6   17                                                  
CONECT   17   16                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   38    0
END

COMPND    HMDB0013031
HETATM    1  C1  UNL     1      -2.389   2.111   0.547  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.540   1.099  -0.166  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.322   0.994   0.504  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.635   0.303  -0.285  1.00  0.00           C  
HETATM    5  N1  UNL     1      -0.112  -0.464  -1.219  1.00  0.00           N  
HETATM    6  C4  UNL     1      -1.152  -1.261  -0.598  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.713  -2.084   0.566  1.00  0.00           C  
HETATM    8  N2  UNL     1       0.491  -1.642   1.217  1.00  0.00           N  
HETATM    9  C6  UNL     1       1.356  -0.675   0.592  1.00  0.00           C  
HETATM   10  N3  UNL     1       2.611  -0.677   0.753  1.00  0.00           N  
HETATM   11  C7  UNL     1       3.454   0.266   0.095  1.00  0.00           C  
HETATM   12  N4  UNL     1       4.856   0.240   0.304  1.00  0.00           N  
HETATM   13  N5  UNL     1       2.929   1.134  -0.684  1.00  0.00           N  
HETATM   14  C8  UNL     1       1.540   1.231  -0.952  1.00  0.00           C  
HETATM   15  O2  UNL     1       1.120   2.099  -1.746  1.00  0.00           O  
HETATM   16  C9  UNL     1      -2.248  -0.263  -0.196  1.00  0.00           C  
HETATM   17  O3  UNL     1      -2.807  -0.586   1.015  1.00  0.00           O  
HETATM   18  H1  UNL     1      -3.168   1.576   1.157  1.00  0.00           H  
HETATM   19  H2  UNL     1      -2.909   2.776  -0.168  1.00  0.00           H  
HETATM   20  H3  UNL     1      -1.779   2.762   1.209  1.00  0.00           H  
HETATM   21  H4  UNL     1      -1.337   1.388  -1.215  1.00  0.00           H  
HETATM   22  H5  UNL     1       0.431  -0.967  -1.931  1.00  0.00           H  
HETATM   23  H6  UNL     1      -1.558  -1.936  -1.386  1.00  0.00           H  
HETATM   24  H7  UNL     1      -0.614  -3.159   0.273  1.00  0.00           H  
HETATM   25  H8  UNL     1      -1.517  -2.085   1.356  1.00  0.00           H  
HETATM   26  H9  UNL     1       0.756  -2.022   2.155  1.00  0.00           H  
HETATM   27  H10 UNL     1       5.475   0.883  -0.220  1.00  0.00           H  
HETATM   28  H11 UNL     1       5.270  -0.440   0.998  1.00  0.00           H  
HETATM   29  H12 UNL     1      -2.981  -0.207  -1.005  1.00  0.00           H  
HETATM   30  H13 UNL     1      -3.780  -0.396   0.992  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   16   21
CONECT    3    4
CONECT    4    5    9   14
CONECT    5    6   22
CONECT    6    7   16   23
CONECT    7    8   24   25
CONECT    8    9   26
CONECT    9   10   10
CONECT   10   11
CONECT   11   12   13   13
CONECT   12   27   28
CONECT   13   14
CONECT   14   15   15
CONECT   16   17   29
CONECT   17   30
END

HMDB0013031
     RDKit          3D
O2'-4a-cyclic-tetrahydrobiopterin
 30 32  0  0  0  0  0  0  0  0999 V2000
   -2.3887    2.1112    0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5399    1.0987   -0.1656 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3220    0.9942    0.5042 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6351    0.3026   -0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1122   -0.4643   -1.2193 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1518   -1.2609   -0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7134   -2.0843    0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906   -1.6422    1.2174 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3557   -0.6747    0.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6107   -0.6768    0.7534 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4543    0.2661    0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8565    0.2399    0.3039 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9295    1.1338   -0.6836 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5405    1.2308   -0.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197    2.0990   -1.7458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2480   -0.2629   -0.1961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8070   -0.5856    1.0154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1677    1.5757    1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9089    2.7763   -0.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7786    2.7625    1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3373    1.3882   -1.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4310   -0.9666   -1.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5576   -1.9356   -1.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6139   -3.1585    0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5175   -2.0848    1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7564   -2.0216    2.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4752    0.8827   -0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2703   -0.4401    0.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9811   -0.2066   -1.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7796   -0.3961    0.9923 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
  6 16  1  0
 16 17  1  0
 16  2  1  0
  9  4  1  0
 14  4  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  6
  5 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
 12 27  1  0
 12 28  1  0
 16 29  1  6
 17 30  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4a-Cyc-BH(,4)	HMDB
4a-Cyclic-tetrahydrobiopterin	HMDB

Chemical Formula

C₉H₁₃N₅O₃

Average Molecular Weight

239.2312

Monoisotopic Molecular Weight

239.101839307

IUPAC Name

(10R,11R)-4-amino-10-hydroxy-11-methyl-12-oxa-3,5,7,13-tetraazatricyclo[7.3.1.0^{1,6}]trideca-3,5-dien-2-one

Traditional Name

(10R,11R)-4-amino-10-hydroxy-11-methyl-12-oxa-3,5,7,13-tetraazatricyclo[7.3.1.0^{1,6}]trideca-3,5-dien-2-one

CAS Registry Number

Not Available

SMILES

C[C@H]1OC23NC(CNC2=NC(N)=NC3=O)[C@H]1O

InChI Identifier

InChI=1S/C9H13N5O3/c1-3-5(15)4-2-11-6-9(14-4,17-3)7(16)13-8(10)12-6/h3-5,14-15H,2H2,1H3,(H3,10,11,12,13,16)/t3-,4?,5+,9?/m1/s1

InChI Key

JZTDUNXDDUJXRZ-UPYOWCHBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pterins and derivatives. These are polycyclic aromatic compounds containing a pterin moiety, which consist of a pteridine ring bearing a ketone and an amine group to form 2-aminopteridin-4(3H)-one.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pteridines and derivatives

Sub Class

Pterins and derivatives

Direct Parent

Pterins and derivatives

Alternative Parents

Substituents

Pterin
Alpha-amino acid or derivatives
Pyrimidone
1,3-oxazinane
Hydropyrimidine
1,4,5,6-tetrahydropyrimidine
Oxazinane
Imidolactam
Pyrimidine
Amino acid or derivatives
Guanidine
N-acylimine
Secondary alcohol
Amidine
Carboxylic acid amidine
Carboxylic acid derivative
Secondary aliphatic amine
Oxacycle
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Secondary amine
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Amine
Organopnictogen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0013031)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

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
Water Solubility	6.17 g/L	ALOGPS
logP	-1.7	ALOGPS
logP	-2	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	13.57	ChemAxon
pKa (Strongest Basic)	3.01	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	121.33 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	55.09 m³·mol⁻¹	ChemAxon
Polarizability	22.18 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
DarkChem	[M+H]+	152.062	31661259
DarkChem	[M-H]-	148.492	31661259
DeepCCS	[M-2H]-	182.373	30932474
DeepCCS	[M+Na]+	157.017	30932474
AllCCS	[M+H]+	153.9	32859911
AllCCS	[M+H-H2O]+	150.1	32859911
AllCCS	[M+NH4]+	157.5	32859911
AllCCS	[M+Na]+	158.5	32859911
AllCCS	[M-H]-	153.6	32859911
AllCCS	[M+Na-2H]-	153.1	32859911
AllCCS	[M+HCOO]-	152.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
O2'-4a-cyclic-tetrahydrobiopterin	C[C@H]1OC23NC(CNC2=NC(N)=NC3=O)[C@H]1O	3955.9	Standard polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin	C[C@H]1OC23NC(CNC2=NC(N)=NC3=O)[C@H]1O	2193.7	Standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin	C[C@H]1OC23NC(CNC2=NC(N)=NC3=O)[C@H]1O	2568.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
O2'-4a-cyclic-tetrahydrobiopterin,1TMS,isomer #1	C[C@H]1OC23NC(CNC2=NC(N)=NC3=O)[C@H]1O[Si](C)(C)C	2441.9	Semi standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,1TMS,isomer #2	C[C@H]1OC23NC(CNC2=NC(N[Si](C)(C)C)=NC3=O)[C@H]1O	2534.4	Semi standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,1TMS,isomer #3	C[C@H]1OC23C(=O)N=C(N)N=C2NCC([C@H]1O)N3[Si](C)(C)C	2421.9	Semi standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,1TMS,isomer #4	C[C@H]1OC23NC(CN([Si](C)(C)C)C2=NC(N)=NC3=O)[C@H]1O	2385.3	Semi standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,2TMS,isomer #1	C[C@H]1OC23NC(CNC2=NC(N[Si](C)(C)C)=NC3=O)[C@H]1O[Si](C)(C)C	2463.1	Semi standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,2TMS,isomer #1	C[C@H]1OC23NC(CNC2=NC(N[Si](C)(C)C)=NC3=O)[C@H]1O[Si](C)(C)C	2251.3	Standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,2TMS,isomer #1	C[C@H]1OC23NC(CNC2=NC(N[Si](C)(C)C)=NC3=O)[C@H]1O[Si](C)(C)C	4834.3	Standard polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,2TMS,isomer #2	C[C@H]1OC23C(=O)N=C(N)N=C2NCC([C@H]1O[Si](C)(C)C)N3[Si](C)(C)C	2401.7	Semi standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,2TMS,isomer #2	C[C@H]1OC23C(=O)N=C(N)N=C2NCC([C@H]1O[Si](C)(C)C)N3[Si](C)(C)C	2276.9	Standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,2TMS,isomer #2	C[C@H]1OC23C(=O)N=C(N)N=C2NCC([C@H]1O[Si](C)(C)C)N3[Si](C)(C)C	4466.3	Standard polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,2TMS,isomer #3	C[C@H]1OC23NC(CN([Si](C)(C)C)C2=NC(N)=NC3=O)[C@H]1O[Si](C)(C)C	2361.3	Semi standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,2TMS,isomer #3	C[C@H]1OC23NC(CN([Si](C)(C)C)C2=NC(N)=NC3=O)[C@H]1O[Si](C)(C)C	2187.4	Standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,2TMS,isomer #3	C[C@H]1OC23NC(CN([Si](C)(C)C)C2=NC(N)=NC3=O)[C@H]1O[Si](C)(C)C	4399.0	Standard polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,2TMS,isomer #4	C[C@H]1OC23C(=O)N=C(N[Si](C)(C)C)N=C2NCC([C@H]1O)N3[Si](C)(C)C	2407.5	Semi standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,2TMS,isomer #4	C[C@H]1OC23C(=O)N=C(N[Si](C)(C)C)N=C2NCC([C@H]1O)N3[Si](C)(C)C	2339.5	Standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,2TMS,isomer #4	C[C@H]1OC23C(=O)N=C(N[Si](C)(C)C)N=C2NCC([C@H]1O)N3[Si](C)(C)C	4645.7	Standard polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,2TMS,isomer #5	C[C@H]1OC23NC(CN([Si](C)(C)C)C2=NC(N[Si](C)(C)C)=NC3=O)[C@H]1O	2383.4	Semi standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,2TMS,isomer #5	C[C@H]1OC23NC(CN([Si](C)(C)C)C2=NC(N[Si](C)(C)C)=NC3=O)[C@H]1O	2271.2	Standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,2TMS,isomer #5	C[C@H]1OC23NC(CN([Si](C)(C)C)C2=NC(N[Si](C)(C)C)=NC3=O)[C@H]1O	4805.4	Standard polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,2TMS,isomer #6	C[C@H]1OC23NC(CNC2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC3=O)[C@H]1O	2496.5	Semi standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,2TMS,isomer #6	C[C@H]1OC23NC(CNC2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC3=O)[C@H]1O	2360.3	Standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,2TMS,isomer #6	C[C@H]1OC23NC(CNC2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC3=O)[C@H]1O	4696.8	Standard polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,2TMS,isomer #7	C[C@H]1OC23C(=O)N=C(N)N=C2N([Si](C)(C)C)CC([C@H]1O)N3[Si](C)(C)C	2298.5	Semi standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,2TMS,isomer #7	C[C@H]1OC23C(=O)N=C(N)N=C2N([Si](C)(C)C)CC([C@H]1O)N3[Si](C)(C)C	2290.4	Standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,2TMS,isomer #7	C[C@H]1OC23C(=O)N=C(N)N=C2N([Si](C)(C)C)CC([C@H]1O)N3[Si](C)(C)C	4247.8	Standard polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,3TMS,isomer #1	C[C@H]1OC23C(=O)N=C(N[Si](C)(C)C)N=C2NCC([C@H]1O[Si](C)(C)C)N3[Si](C)(C)C	2389.6	Semi standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,3TMS,isomer #1	C[C@H]1OC23C(=O)N=C(N[Si](C)(C)C)N=C2NCC([C@H]1O[Si](C)(C)C)N3[Si](C)(C)C	2408.3	Standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,3TMS,isomer #1	C[C@H]1OC23C(=O)N=C(N[Si](C)(C)C)N=C2NCC([C@H]1O[Si](C)(C)C)N3[Si](C)(C)C	4630.7	Standard polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,3TMS,isomer #2	C[C@H]1OC23NC(CN([Si](C)(C)C)C2=NC(N[Si](C)(C)C)=NC3=O)[C@H]1O[Si](C)(C)C	2372.2	Semi standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,3TMS,isomer #2	C[C@H]1OC23NC(CN([Si](C)(C)C)C2=NC(N[Si](C)(C)C)=NC3=O)[C@H]1O[Si](C)(C)C	2312.0	Standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,3TMS,isomer #2	C[C@H]1OC23NC(CN([Si](C)(C)C)C2=NC(N[Si](C)(C)C)=NC3=O)[C@H]1O[Si](C)(C)C	4756.9	Standard polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,3TMS,isomer #3	C[C@H]1OC23NC(CNC2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC3=O)[C@H]1O[Si](C)(C)C	2440.0	Semi standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,3TMS,isomer #3	C[C@H]1OC23NC(CNC2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC3=O)[C@H]1O[Si](C)(C)C	2366.3	Standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,3TMS,isomer #3	C[C@H]1OC23NC(CNC2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC3=O)[C@H]1O[Si](C)(C)C	4733.2	Standard polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,3TMS,isomer #4	C[C@H]1OC23C(=O)N=C(N)N=C2N([Si](C)(C)C)CC([C@H]1O[Si](C)(C)C)N3[Si](C)(C)C	2312.5	Semi standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,3TMS,isomer #4	C[C@H]1OC23C(=O)N=C(N)N=C2N([Si](C)(C)C)CC([C@H]1O[Si](C)(C)C)N3[Si](C)(C)C	2306.2	Standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,3TMS,isomer #4	C[C@H]1OC23C(=O)N=C(N)N=C2N([Si](C)(C)C)CC([C@H]1O[Si](C)(C)C)N3[Si](C)(C)C	4200.5	Standard polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,3TMS,isomer #5	C[C@H]1OC23C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C2NCC([C@H]1O)N3[Si](C)(C)C	2424.7	Semi standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,3TMS,isomer #5	C[C@H]1OC23C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C2NCC([C@H]1O)N3[Si](C)(C)C	2479.8	Standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,3TMS,isomer #5	C[C@H]1OC23C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C2NCC([C@H]1O)N3[Si](C)(C)C	4405.5	Standard polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,3TMS,isomer #6	C[C@H]1OC23C(=O)N=C(N[Si](C)(C)C)N=C2N([Si](C)(C)C)CC([C@H]1O)N3[Si](C)(C)C	2347.0	Semi standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,3TMS,isomer #6	C[C@H]1OC23C(=O)N=C(N[Si](C)(C)C)N=C2N([Si](C)(C)C)CC([C@H]1O)N3[Si](C)(C)C	2394.8	Standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,3TMS,isomer #6	C[C@H]1OC23C(=O)N=C(N[Si](C)(C)C)N=C2N([Si](C)(C)C)CC([C@H]1O)N3[Si](C)(C)C	4267.7	Standard polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,3TMS,isomer #7	C[C@H]1OC23NC(CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC3=O)[C@H]1O	2335.6	Semi standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,3TMS,isomer #7	C[C@H]1OC23NC(CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC3=O)[C@H]1O	2404.7	Standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,3TMS,isomer #7	C[C@H]1OC23NC(CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC3=O)[C@H]1O	4619.7	Standard polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,4TMS,isomer #1	C[C@H]1OC23C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C2NCC([C@H]1O[Si](C)(C)C)N3[Si](C)(C)C	2459.9	Semi standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,4TMS,isomer #1	C[C@H]1OC23C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C2NCC([C@H]1O[Si](C)(C)C)N3[Si](C)(C)C	2489.1	Standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,4TMS,isomer #1	C[C@H]1OC23C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C2NCC([C@H]1O[Si](C)(C)C)N3[Si](C)(C)C	4324.5	Standard polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,4TMS,isomer #2	C[C@H]1OC23C(=O)N=C(N[Si](C)(C)C)N=C2N([Si](C)(C)C)CC([C@H]1O[Si](C)(C)C)N3[Si](C)(C)C	2375.7	Semi standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,4TMS,isomer #2	C[C@H]1OC23C(=O)N=C(N[Si](C)(C)C)N=C2N([Si](C)(C)C)CC([C@H]1O[Si](C)(C)C)N3[Si](C)(C)C	2410.2	Standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,4TMS,isomer #2	C[C@H]1OC23C(=O)N=C(N[Si](C)(C)C)N=C2N([Si](C)(C)C)CC([C@H]1O[Si](C)(C)C)N3[Si](C)(C)C	4161.5	Standard polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,4TMS,isomer #3	C[C@H]1OC23NC(CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC3=O)[C@H]1O[Si](C)(C)C	2398.2	Semi standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,4TMS,isomer #3	C[C@H]1OC23NC(CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC3=O)[C@H]1O[Si](C)(C)C	2400.0	Standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,4TMS,isomer #3	C[C@H]1OC23NC(CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC3=O)[C@H]1O[Si](C)(C)C	4531.7	Standard polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,4TMS,isomer #4	C[C@H]1OC23C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C2N([Si](C)(C)C)CC([C@H]1O)N3[Si](C)(C)C	2387.9	Semi standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,4TMS,isomer #4	C[C@H]1OC23C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C2N([Si](C)(C)C)CC([C@H]1O)N3[Si](C)(C)C	2480.9	Standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,4TMS,isomer #4	C[C@H]1OC23C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C2N([Si](C)(C)C)CC([C@H]1O)N3[Si](C)(C)C	3942.0	Standard polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,5TMS,isomer #1	C[C@H]1OC23C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C2N([Si](C)(C)C)CC([C@H]1O[Si](C)(C)C)N3[Si](C)(C)C	2456.7	Semi standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,5TMS,isomer #1	C[C@H]1OC23C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C2N([Si](C)(C)C)CC([C@H]1O[Si](C)(C)C)N3[Si](C)(C)C	2479.4	Standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,5TMS,isomer #1	C[C@H]1OC23C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C2N([Si](C)(C)C)CC([C@H]1O[Si](C)(C)C)N3[Si](C)(C)C	3798.3	Standard polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,1TBDMS,isomer #1	C[C@H]1OC23NC(CNC2=NC(N)=NC3=O)[C@H]1O[Si](C)(C)C(C)(C)C	2591.7	Semi standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,1TBDMS,isomer #2	C[C@H]1OC23NC(CNC2=NC(N[Si](C)(C)C(C)(C)C)=NC3=O)[C@H]1O	2698.5	Semi standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,1TBDMS,isomer #3	C[C@H]1OC23C(=O)N=C(N)N=C2NCC([C@H]1O)N3[Si](C)(C)C(C)(C)C	2628.1	Semi standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,1TBDMS,isomer #4	C[C@H]1OC23NC(CN([Si](C)(C)C(C)(C)C)C2=NC(N)=NC3=O)[C@H]1O	2555.4	Semi standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,2TBDMS,isomer #1	C[C@H]1OC23NC(CNC2=NC(N[Si](C)(C)C(C)(C)C)=NC3=O)[C@H]1O[Si](C)(C)C(C)(C)C	2755.4	Semi standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,2TBDMS,isomer #1	C[C@H]1OC23NC(CNC2=NC(N[Si](C)(C)C(C)(C)C)=NC3=O)[C@H]1O[Si](C)(C)C(C)(C)C	2754.0	Standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,2TBDMS,isomer #1	C[C@H]1OC23NC(CNC2=NC(N[Si](C)(C)C(C)(C)C)=NC3=O)[C@H]1O[Si](C)(C)C(C)(C)C	5150.7	Standard polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,2TBDMS,isomer #2	C[C@H]1OC23C(=O)N=C(N)N=C2NCC([C@H]1O[Si](C)(C)C(C)(C)C)N3[Si](C)(C)C(C)(C)C	2755.1	Semi standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,2TBDMS,isomer #2	C[C@H]1OC23C(=O)N=C(N)N=C2NCC([C@H]1O[Si](C)(C)C(C)(C)C)N3[Si](C)(C)C(C)(C)C	2760.0	Standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,2TBDMS,isomer #2	C[C@H]1OC23C(=O)N=C(N)N=C2NCC([C@H]1O[Si](C)(C)C(C)(C)C)N3[Si](C)(C)C(C)(C)C	4667.3	Standard polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,2TBDMS,isomer #3	C[C@H]1OC23NC(CN([Si](C)(C)C(C)(C)C)C2=NC(N)=NC3=O)[C@H]1O[Si](C)(C)C(C)(C)C	2696.3	Semi standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,2TBDMS,isomer #3	C[C@H]1OC23NC(CN([Si](C)(C)C(C)(C)C)C2=NC(N)=NC3=O)[C@H]1O[Si](C)(C)C(C)(C)C	2664.9	Standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,2TBDMS,isomer #3	C[C@H]1OC23NC(CN([Si](C)(C)C(C)(C)C)C2=NC(N)=NC3=O)[C@H]1O[Si](C)(C)C(C)(C)C	4602.1	Standard polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,2TBDMS,isomer #4	C[C@H]1OC23C(=O)N=C(N[Si](C)(C)C(C)(C)C)N=C2NCC([C@H]1O)N3[Si](C)(C)C(C)(C)C	2778.3	Semi standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,2TBDMS,isomer #4	C[C@H]1OC23C(=O)N=C(N[Si](C)(C)C(C)(C)C)N=C2NCC([C@H]1O)N3[Si](C)(C)C(C)(C)C	2796.9	Standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,2TBDMS,isomer #4	C[C@H]1OC23C(=O)N=C(N[Si](C)(C)C(C)(C)C)N=C2NCC([C@H]1O)N3[Si](C)(C)C(C)(C)C	4837.8	Standard polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,2TBDMS,isomer #5	C[C@H]1OC23NC(CN([Si](C)(C)C(C)(C)C)C2=NC(N[Si](C)(C)C(C)(C)C)=NC3=O)[C@H]1O	2704.5	Semi standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,2TBDMS,isomer #5	C[C@H]1OC23NC(CN([Si](C)(C)C(C)(C)C)C2=NC(N[Si](C)(C)C(C)(C)C)=NC3=O)[C@H]1O	2714.3	Standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,2TBDMS,isomer #5	C[C@H]1OC23NC(CN([Si](C)(C)C(C)(C)C)C2=NC(N[Si](C)(C)C(C)(C)C)=NC3=O)[C@H]1O	5014.5	Standard polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,2TBDMS,isomer #6	C[C@H]1OC23NC(CNC2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC3=O)[C@H]1O	2803.8	Semi standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,2TBDMS,isomer #6	C[C@H]1OC23NC(CNC2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC3=O)[C@H]1O	2763.5	Standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,2TBDMS,isomer #6	C[C@H]1OC23NC(CNC2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC3=O)[C@H]1O	4952.9	Standard polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,2TBDMS,isomer #7	C[C@H]1OC23C(=O)N=C(N)N=C2N([Si](C)(C)C(C)(C)C)CC([C@H]1O)N3[Si](C)(C)C(C)(C)C	2712.5	Semi standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,2TBDMS,isomer #7	C[C@H]1OC23C(=O)N=C(N)N=C2N([Si](C)(C)C(C)(C)C)CC([C@H]1O)N3[Si](C)(C)C(C)(C)C	2721.2	Standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,2TBDMS,isomer #7	C[C@H]1OC23C(=O)N=C(N)N=C2N([Si](C)(C)C(C)(C)C)CC([C@H]1O)N3[Si](C)(C)C(C)(C)C	4444.8	Standard polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,3TBDMS,isomer #1	C[C@H]1OC23C(=O)N=C(N[Si](C)(C)C(C)(C)C)N=C2NCC([C@H]1O[Si](C)(C)C(C)(C)C)N3[Si](C)(C)C(C)(C)C	2915.8	Semi standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,3TBDMS,isomer #1	C[C@H]1OC23C(=O)N=C(N[Si](C)(C)C(C)(C)C)N=C2NCC([C@H]1O[Si](C)(C)C(C)(C)C)N3[Si](C)(C)C(C)(C)C	3045.3	Standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,3TBDMS,isomer #1	C[C@H]1OC23C(=O)N=C(N[Si](C)(C)C(C)(C)C)N=C2NCC([C@H]1O[Si](C)(C)C(C)(C)C)N3[Si](C)(C)C(C)(C)C	4825.7	Standard polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,3TBDMS,isomer #2	C[C@H]1OC23NC(CN([Si](C)(C)C(C)(C)C)C2=NC(N[Si](C)(C)C(C)(C)C)=NC3=O)[C@H]1O[Si](C)(C)C(C)(C)C	2857.7	Semi standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,3TBDMS,isomer #2	C[C@H]1OC23NC(CN([Si](C)(C)C(C)(C)C)C2=NC(N[Si](C)(C)C(C)(C)C)=NC3=O)[C@H]1O[Si](C)(C)C(C)(C)C	2922.5	Standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,3TBDMS,isomer #2	C[C@H]1OC23NC(CN([Si](C)(C)C(C)(C)C)C2=NC(N[Si](C)(C)C(C)(C)C)=NC3=O)[C@H]1O[Si](C)(C)C(C)(C)C	5000.7	Standard polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,3TBDMS,isomer #3	C[C@H]1OC23NC(CNC2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC3=O)[C@H]1O[Si](C)(C)C(C)(C)C	2906.1	Semi standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,3TBDMS,isomer #3	C[C@H]1OC23NC(CNC2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC3=O)[C@H]1O[Si](C)(C)C(C)(C)C	2968.8	Standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,3TBDMS,isomer #3	C[C@H]1OC23NC(CNC2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC3=O)[C@H]1O[Si](C)(C)C(C)(C)C	5004.8	Standard polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,3TBDMS,isomer #4	C[C@H]1OC23C(=O)N=C(N)N=C2N([Si](C)(C)C(C)(C)C)CC([C@H]1O[Si](C)(C)C(C)(C)C)N3[Si](C)(C)C(C)(C)C	2857.7	Semi standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,3TBDMS,isomer #4	C[C@H]1OC23C(=O)N=C(N)N=C2N([Si](C)(C)C(C)(C)C)CC([C@H]1O[Si](C)(C)C(C)(C)C)N3[Si](C)(C)C(C)(C)C	2942.8	Standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,3TBDMS,isomer #4	C[C@H]1OC23C(=O)N=C(N)N=C2N([Si](C)(C)C(C)(C)C)CC([C@H]1O[Si](C)(C)C(C)(C)C)N3[Si](C)(C)C(C)(C)C	4406.9	Standard polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,3TBDMS,isomer #5	C[C@H]1OC23C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C2NCC([C@H]1O)N3[Si](C)(C)C(C)(C)C	2943.1	Semi standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,3TBDMS,isomer #5	C[C@H]1OC23C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C2NCC([C@H]1O)N3[Si](C)(C)C(C)(C)C	3064.1	Standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,3TBDMS,isomer #5	C[C@H]1OC23C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C2NCC([C@H]1O)N3[Si](C)(C)C(C)(C)C	4497.4	Standard polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,3TBDMS,isomer #6	C[C@H]1OC23C(=O)N=C(N[Si](C)(C)C(C)(C)C)N=C2N([Si](C)(C)C(C)(C)C)CC([C@H]1O)N3[Si](C)(C)C(C)(C)C	2884.8	Semi standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,3TBDMS,isomer #6	C[C@H]1OC23C(=O)N=C(N[Si](C)(C)C(C)(C)C)N=C2N([Si](C)(C)C(C)(C)C)CC([C@H]1O)N3[Si](C)(C)C(C)(C)C	2974.0	Standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,3TBDMS,isomer #6	C[C@H]1OC23C(=O)N=C(N[Si](C)(C)C(C)(C)C)N=C2N([Si](C)(C)C(C)(C)C)CC([C@H]1O)N3[Si](C)(C)C(C)(C)C	4429.1	Standard polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,3TBDMS,isomer #7	C[C@H]1OC23NC(CN([Si](C)(C)C(C)(C)C)C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC3=O)[C@H]1O	2842.2	Semi standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,3TBDMS,isomer #7	C[C@H]1OC23NC(CN([Si](C)(C)C(C)(C)C)C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC3=O)[C@H]1O	2956.1	Standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,3TBDMS,isomer #7	C[C@H]1OC23NC(CN([Si](C)(C)C(C)(C)C)C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC3=O)[C@H]1O	4752.7	Standard polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,4TBDMS,isomer #1	C[C@H]1OC23C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C2NCC([C@H]1O[Si](C)(C)C(C)(C)C)N3[Si](C)(C)C(C)(C)C	3111.3	Semi standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,4TBDMS,isomer #1	C[C@H]1OC23C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C2NCC([C@H]1O[Si](C)(C)C(C)(C)C)N3[Si](C)(C)C(C)(C)C	3221.8	Standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,4TBDMS,isomer #1	C[C@H]1OC23C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C2NCC([C@H]1O[Si](C)(C)C(C)(C)C)N3[Si](C)(C)C(C)(C)C	4412.0	Standard polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,4TBDMS,isomer #2	C[C@H]1OC23C(=O)N=C(N[Si](C)(C)C(C)(C)C)N=C2N([Si](C)(C)C(C)(C)C)CC([C@H]1O[Si](C)(C)C(C)(C)C)N3[Si](C)(C)C(C)(C)C	3059.4	Semi standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,4TBDMS,isomer #2	C[C@H]1OC23C(=O)N=C(N[Si](C)(C)C(C)(C)C)N=C2N([Si](C)(C)C(C)(C)C)CC([C@H]1O[Si](C)(C)C(C)(C)C)N3[Si](C)(C)C(C)(C)C	3132.4	Standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,4TBDMS,isomer #2	C[C@H]1OC23C(=O)N=C(N[Si](C)(C)C(C)(C)C)N=C2N([Si](C)(C)C(C)(C)C)CC([C@H]1O[Si](C)(C)C(C)(C)C)N3[Si](C)(C)C(C)(C)C	4319.5	Standard polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,4TBDMS,isomer #3	C[C@H]1OC23NC(CN([Si](C)(C)C(C)(C)C)C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC3=O)[C@H]1O[Si](C)(C)C(C)(C)C	3034.1	Semi standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,4TBDMS,isomer #3	C[C@H]1OC23NC(CN([Si](C)(C)C(C)(C)C)C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC3=O)[C@H]1O[Si](C)(C)C(C)(C)C	3106.4	Standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,4TBDMS,isomer #3	C[C@H]1OC23NC(CN([Si](C)(C)C(C)(C)C)C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC3=O)[C@H]1O[Si](C)(C)C(C)(C)C	4673.7	Standard polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,4TBDMS,isomer #4	C[C@H]1OC23C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C2N([Si](C)(C)C(C)(C)C)CC([C@H]1O)N3[Si](C)(C)C(C)(C)C	3083.5	Semi standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,4TBDMS,isomer #4	C[C@H]1OC23C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C2N([Si](C)(C)C(C)(C)C)CC([C@H]1O)N3[Si](C)(C)C(C)(C)C	3191.1	Standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,4TBDMS,isomer #4	C[C@H]1OC23C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C2N([Si](C)(C)C(C)(C)C)CC([C@H]1O)N3[Si](C)(C)C(C)(C)C	4062.7	Standard polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,5TBDMS,isomer #1	C[C@H]1OC23C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C2N([Si](C)(C)C(C)(C)C)CC([C@H]1O[Si](C)(C)C(C)(C)C)N3[Si](C)(C)C(C)(C)C	3270.5	Semi standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,5TBDMS,isomer #1	C[C@H]1OC23C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C2N([Si](C)(C)C(C)(C)C)CC([C@H]1O[Si](C)(C)C(C)(C)C)N3[Si](C)(C)C(C)(C)C	3328.4	Standard non polar	33892256
O2'-4a-cyclic-tetrahydrobiopterin,5TBDMS,isomer #1	C[C@H]1OC23C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C2N([Si](C)(C)C(C)(C)C)CC([C@H]1O[Si](C)(C)C(C)(C)C)N3[Si](C)(C)C(C)(C)C	3949.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - O2'-4a-cyclic-tetrahydrobiopterin GC-MS (Non-derivatized) - 70eV, Positive	splash10-06vi-9870000000-63909174c89c69f323d4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O2'-4a-cyclic-tetrahydrobiopterin GC-MS (1 TMS) - 70eV, Positive	splash10-00vl-4090000000-f7ff49ddf2962128efe7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O2'-4a-cyclic-tetrahydrobiopterin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O2'-4a-cyclic-tetrahydrobiopterin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O2'-4a-cyclic-tetrahydrobiopterin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O2'-4a-cyclic-tetrahydrobiopterin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O2'-4a-cyclic-tetrahydrobiopterin GC-MS ("O2'-4a-cyclic-tetrahydrobiopterin,1TMS,#3" TMS) - 70eV, Positive	Not Available	2021-10-14	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 - O2'-4a-cyclic-tetrahydrobiopterin 10V, Positive-QTOF	splash10-0006-0090000000-71b73b9493effa9c9663	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O2'-4a-cyclic-tetrahydrobiopterin 20V, Positive-QTOF	splash10-00dl-0290000000-003d41581695b87d37f4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O2'-4a-cyclic-tetrahydrobiopterin 40V, Positive-QTOF	splash10-0005-9020000000-5ee255a17fd4f06af9de	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O2'-4a-cyclic-tetrahydrobiopterin 10V, Negative-QTOF	splash10-000i-0490000000-5b733583620f80d18d89	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O2'-4a-cyclic-tetrahydrobiopterin 20V, Negative-QTOF	splash10-00dl-4900000000-bda9d5f71873d32be6e6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O2'-4a-cyclic-tetrahydrobiopterin 40V, Negative-QTOF	splash10-0006-9100000000-0d4dad7c43beae0bd097	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O2'-4a-cyclic-tetrahydrobiopterin 10V, Negative-QTOF	splash10-000i-0090000000-9a3838ac5ddc98eb04d1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O2'-4a-cyclic-tetrahydrobiopterin 20V, Negative-QTOF	splash10-000f-0950000000-9281dd5b1bd7473c4440	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O2'-4a-cyclic-tetrahydrobiopterin 40V, Negative-QTOF	splash10-0006-6950000000-d58f3d2902095fccdab2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O2'-4a-cyclic-tetrahydrobiopterin 10V, Positive-QTOF	splash10-0006-0090000000-4a6c2eb22faca2bd9c6b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O2'-4a-cyclic-tetrahydrobiopterin 20V, Positive-QTOF	splash10-0006-0090000000-7b68d81c6a55337218ff	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O2'-4a-cyclic-tetrahydrobiopterin 40V, Positive-QTOF	splash10-006x-1590000000-2d247b65c4b8ca79fdae	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB029257

KNApSAcK ID

Not Available

Chemspider ID

35032562

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53481451

PDB ID

Not Available

ChEBI ID

168788

Food Biomarker Ontology

Not Available

VMH ID

CE5855

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for O2'-4a-cyclic-tetrahydrobiopterin (HMDB0013031)

MOL for HMDB0013031 (O2'-4a-cyclic-tetrahydrobiopterin)

3D MOL for HMDB0013031 (O2'-4a-cyclic-tetrahydrobiopterin)

3D SDF for HMDB0013031 (O2'-4a-cyclic-tetrahydrobiopterin)

3D-SDF for HMDB0013031 (O2'-4a-cyclic-tetrahydrobiopterin)

PDB for HMDB0013031 (O2'-4a-cyclic-tetrahydrobiopterin)

3D PDB for HMDB0013031 (O2'-4a-cyclic-tetrahydrobiopterin)

SMILES for HMDB0013031 (O2'-4a-cyclic-tetrahydrobiopterin)

INCHI for HMDB0013031 (O2'-4a-cyclic-tetrahydrobiopterin)

Structure for HMDB0013031 (O2'-4a-cyclic-tetrahydrobiopterin)

3D Structure for HMDB0013031 (O2'-4a-cyclic-tetrahydrobiopterin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra