MiMeDB: Showing metabocard for Ct 6 A (MMDBc0001283)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-14 19:33:58 UTC

Update Date

2025-10-07 16:04:27 UTC

Metabolite ID

MMDBc0001283

Metabolite Identification

Common Name

Ct 6 A

Description

Ct 6 A is a metabolite belonging to the class of organic compounds. There is little literature available on Ct 6 A, indicating a gap in research regarding its biological significance and potential applications.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305142121332D          

 34 37  0  0  1  0            999 V2000
    5.9634    4.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4785    3.7767    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0992   -1.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6580    3.8630    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -1.2640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3687   -0.5966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2455    4.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1060    3.2499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820   -2.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8140    3.0231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -2.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5811    5.3311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4385    4.4059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1429    4.5304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282   -1.8239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9536    3.0928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986   -1.3931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432    0.1385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3004    0.6542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  1  0  0  0
  7  5  1  6  0  0  0
  9  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 13 10  1  0  0  0  0
 14  7  1  0  0  0  0
 16  3  2  0  0  0  0
 16 11  1  0  0  0  0
 17  3  1  0  0  0  0
 17 12  2  0  0  0  0
 18  4  2  0  0  0  0
 18  8  1  0  0  0  0
 19  7  1  0  0  0  0
 19 15  2  0  0  0  0
 20 11  1  0  0  0  0
 20 15  1  0  0  0  0
 21  4  1  0  0  0  0
 21 12  1  0  0  0  0
 13 21  1  1  0  0  0
 22  2  1  0  0  0  0
  5 23  1  6  0  0  0
  9 24  1  6  0  0  0
 10 25  1  6  0  0  0
 26 14  2  0  0  0  0
 27  6  1  0  0  0  0
 27 13  1  0  0  0  0
 28 14  1  0  0  0  0
 28 15  1  0  0  0  0
  5 29  1  6  0  0  0
  6 30  1  6  0  0  0
  7 31  1  1  0  0  0
  9 32  1  1  0  0  0
 10 33  1  1  0  0  0
 13 34  1  6  0  0  0
M  END


  Mrv1652305142121332D          

 34 37  0  0  1  0            999 V2000
    5.9634    4.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4785    3.7767    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0992   -1.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6580    3.8630    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -1.2640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3687   -0.5966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2455    4.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1060    3.2499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820   -2.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8140    3.0231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -2.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5811    5.3311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4385    4.4059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1429    4.5304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282   -1.8239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9536    3.0928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986   -1.3931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432    0.1385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3004    0.6542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  1  0  0  0
  7  5  1  6  0  0  0
  9  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 13 10  1  0  0  0  0
 14  7  1  0  0  0  0
 16  3  2  0  0  0  0
 16 11  1  0  0  0  0
 17  3  1  0  0  0  0
 17 12  2  0  0  0  0
 18  4  2  0  0  0  0
 18  8  1  0  0  0  0
 19  7  1  0  0  0  0
 19 15  2  0  0  0  0
 20 11  1  0  0  0  0
 20 15  1  0  0  0  0
 21  4  1  0  0  0  0
 21 12  1  0  0  0  0
 13 21  1  1  0  0  0
 22  2  1  0  0  0  0
  5 23  1  6  0  0  0
  9 24  1  6  0  0  0
 10 25  1  6  0  0  0
 26 14  2  0  0  0  0
 27  6  1  0  0  0  0
 27 13  1  0  0  0  0
 28 14  1  0  0  0  0
 28 15  1  0  0  0  0
  5 29  1  6  0  0  0
  6 30  1  6  0  0  0
  7 31  1  1  0  0  0
  9 32  1  1  0  0  0
 10 33  1  1  0  0  0
 13 34  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0001283

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](C)(O)[C@]1([H])N=C(NC2=C3N=CN(C3=NC=N2)[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@@]2([H])O)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H18N6O7/c1-5(23)7-14(26)28-15(19-7)20-11-8-12(17-3-16-11)21(4-18-8)13-10(25)9(24)6(2-22)27-13/h3-7,9-10,13,22-25H,2H2,1H3,(H,16,17,19,20)/t5-,6-,7+,9-,10-,13-/m1/s1

> <INCHI_KEY>
NIMLOKNRDJCYPO-DWVDDHQFSA-N

> <FORMULA>
C15H18N6O7

> <MOLECULAR_WEIGHT>
394.344

> <EXACT_MASS>
394.123696944

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
37.51870299787496

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-2-({9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}amino)-4-[(1R)-1-hydroxyethyl]-4,5-dihydro-1,3-oxazol-5-one

> <ALOGPS_LOGP>
-1.60

> <JCHEM_LOGP>
-1.764008272333333

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.621242147605983

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.974283471841076

> <JCHEM_PKA_STRONGEST_BASIC>
0.796079614752094

> <JCHEM_POLAR_SURFACE_AREA>
184.43999999999997

> <JCHEM_REFRACTIVITY>
90.50209999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-2-({9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl}amino)-4-[(1R)-1-hydroxyethyl]-4H-1,3-oxazol-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 14-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-21         0                                  
HETATM    1  C   UNK     0      11.132   8.296   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.061  -2.789   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.226   7.050   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.185  -1.884   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.695   7.211   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.650  -2.359   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.555  -1.114   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.925   8.545   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.258   6.693   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       6.258   3.613   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0       4.924   1.303   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       7.664   6.066   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       4.924   5.923   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0       2.126   1.597   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0      -0.900  -4.320   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      10.853   5.643   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.126  -3.824   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.095  -1.114   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       8.551   9.951   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.185  -0.344   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       6.419   8.224   0.000  0.00  0.00           O+0
HETATM   29  H   UNK     0       9.600   8.457   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.426  -3.405   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       9.247   5.773   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       3.171  -2.600   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.254   0.259   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.561   1.221   0.000  0.00  0.00           H+0
CONECT    1    5                                                            
CONECT    2    6   22                                                       
CONECT    3   16   17                                                       
CONECT    4   18   21                                                       
CONECT    5    1    7   23   29                                             
CONECT    6    2    9   27   30                                             
CONECT    7    5   14   19   31                                             
CONECT    8   11   12   18                                                  
CONECT    9    6   10   24   32                                             
CONECT   10    9   13   25   33                                             
CONECT   11    8   16   20                                                  
CONECT   12    8   17   21                                                  
CONECT   13   10   21   27   34                                             
CONECT   14    7   26   28                                                  
CONECT   15   19   20   28                                                  
CONECT   16    3   11                                                       
CONECT   17    3   12                                                       
CONECT   18    4    8                                                       
CONECT   19    7   15                                                       
CONECT   20   11   15                                                       
CONECT   21    4   12   13                                                  
CONECT   22    2                                                            
CONECT   23    5                                                            
CONECT   24    9                                                            
CONECT   25   10                                                            
CONECT   26   14                                                            
CONECT   27    6   13                                                       
CONECT   28   14   15                                                       
CONECT   29    5                                                            
CONECT   30    6                                                            
CONECT   31    7                                                            
CONECT   32    9                                                            
CONECT   33   10                                                            
CONECT   34   13                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

Synonyms

Value	Source
CT(6)a	ChEBI
Cyclic N(6)-(L-threonylcarbamoyl)adenosine	ChEBI
Cyclic threonylcarbamoyladenosine	ChEBI
Cyclic t(6)a	ChEBI

Molecular Formula

C₁₅H₁₈N₆O₇

Average Mass

394.344

Monoisotopic Mass

394.123696944

IUPAC Name

(4S)-2-({9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}amino)-4-[(1R)-1-hydroxyethyl]-4,5-dihydro-1,3-oxazol-5-one

Traditional Name

(4S)-2-({9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl}amino)-4-[(1R)-1-hydroxyethyl]-4H-1,3-oxazol-5-one

CAS Registry Number

Not Available

SMILES

[H][C@](C)(O)[C@]1([H])N=C(NC2=C3N=CN(C3=NC=N2)[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@@]2([H])O)OC1=O

InChI Identifier

InChI=1S/C15H18N6O7/c1-5(23)7-14(26)28-15(19-7)20-11-8-12(17-3-16-11)21(4-18-8)13-10(25)9(24)6(2-22)27-13/h3-7,9-10,13,22-25H,2H2,1H3,(H,16,17,19,20)/t5-,6-,7+,9-,10-,13-/m1/s1

InChI Key

NIMLOKNRDJCYPO-DWVDDHQFSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleosides

Sub Class

Not Available

Direct Parent

Purine nucleosides

Alternative Parents

Substituents

Purine nucleoside
Glycosyl compound
N-glycosyl compound
6-aminopurine
Alpha-amino acid or derivatives
Pentose monosaccharide
Imidazopyrimidine
Purine
Aminopyrimidine
Monosaccharide
N-substituted imidazole
Imidolactam
Pyrimidine
Imidazole
Oxazoline
Azole
Heteroaromatic compound
Tetrahydrofuran
Isourea
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Oxacycle
Organic 1,3-dipolar compound
Azacycle
Propargyl-type 1,3-dipolar organic compound
Organoheterocyclic compound
Organic oxide
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Carbonyl group
Alcohol
Primary alcohol
Organopnictogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

adenosines (CHEBI:71559 )
L-threonine derivative (CHEBI:71559 )
gamma-lactone (CHEBI:71559 )
oxazolidinone (CHEBI:71559 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	6.92 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-1.8	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	11.97	ChemAxon
pKa (Strongest Basic)	0.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	184.44 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	90.5 m³·mol⁻¹	ChemAxon
Polarizability	37.52 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-09	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-23	275.0
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	227.8
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	106.4
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	301.6
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	307.6
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	198.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	1339.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	581.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	738.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	123.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	294.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	140.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	58.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	257.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	341.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	56.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	179.1
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	949.0
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	611.9

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	Ct 6 A_TMS_1	C[C@@H](O[Si](C)(C)C)[C@@H]1N=C(NC2=NC=NC3=C2N=CN3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)OC1=O	standard non polar	2025-10-23	1703.95
Gas Chromatography	Ct 6 A_TMS_2	C[C@@H](O)[C@@H]1N=C(NC2=NC=NC3=C2N=CN3[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]2O)OC1=O	standard non polar	2025-10-23	2882.07
Gas Chromatography	Ct 6 A_TMS_3	C[C@@H](O)[C@@H]1N=C(NC2=NC=NC3=C2N=CN3[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]2O)OC1=O	standard non polar	2025-10-23	1437.36
Gas Chromatography	Ct 6 A_TMS_4	C[C@@H](O)[C@@H]1N=C(NC2=NC=NC3=C2N=CN3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O[Si](C)(C)C)OC1=O	standard non polar	2025-10-23	1875.36
Gas Chromatography	Ct 6 A_TMS_5	C[C@@H](O)[C@@H]1N=C(N(C2=NC=NC3=C2N=CN3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[Si](C)(C)C)OC1=O	standard non polar	2025-10-23	3126.93
Gas Chromatography	Ct 6 A_TMS_6	C[C@@H](O[Si](C)(C)C)[C@@H]1N=C(NC2=NC=NC3=C2N=CN3[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]2O)OC1=O	standard non polar	2025-10-23	861.923
Gas Chromatography	Ct 6 A_TMS_7	C[C@@H](O[Si](C)(C)C)[C@@H]1N=C(NC2=NC=NC3=C2N=CN3[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]2O)OC1=O	standard non polar	2025-10-23	2197.26
Gas Chromatography	Ct 6 A_TMS_8	C[C@@H](O[Si](C)(C)C)[C@@H]1N=C(NC2=NC=NC3=C2N=CN3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O[Si](C)(C)C)OC1=O	standard non polar	2025-10-23	1694.39
Gas Chromatography	Ct 6 A_TMS_9	C[C@@H](O[Si](C)(C)C)[C@@H]1N=C(N(C2=NC=NC3=C2N=CN3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[Si](C)(C)C)OC1=O	standard non polar	2025-10-23	2090.57
Gas Chromatography	Ct 6 A_TMS_10	C[C@@H](O)[C@@H]1N=C(NC2=NC=NC3=C2N=CN3[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)OC1=O	standard non polar	2025-10-23	2497.65
Gas Chromatography	Ct 6 A_TMS_11	C[C@@H](O)[C@@H]1N=C(NC2=NC=NC3=C2N=CN3[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)OC1=O	standard non polar	2025-10-23	917.59
Gas Chromatography	Ct 6 A_TMS_12	C[C@@H](O)[C@@H]1N=C(N(C2=NC=NC3=C2N=CN3[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]2O)[Si](C)(C)C)OC1=O	standard non polar	2025-10-23	2204.31
Gas Chromatography	Ct 6 A_TMS_13	C[C@@H](O)[C@@H]1N=C(NC2=NC=NC3=C2N=CN3[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)OC1=O	standard non polar	2025-10-23	2069.19
Gas Chromatography	Ct 6 A_TMS_14	C[C@@H](O)[C@@H]1N=C(N(C2=NC=NC3=C2N=CN3[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]2O)[Si](C)(C)C)OC1=O	standard non polar	2025-10-23	2129.36
Gas Chromatography	Ct 6 A_TMS_15	C[C@@H](O)[C@@H]1N=C(N(C2=NC=NC3=C2N=CN3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O[Si](C)(C)C)[Si](C)(C)C)OC1=O	standard non polar	2025-10-23	2396.44
Gas Chromatography	Ct 6 A_TMS_16	C[C@@H](O[Si](C)(C)C)[C@@H]1N=C(NC2=NC=NC3=C2N=CN3[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)OC1=O	standard non polar	2025-10-23	2161.97
Gas Chromatography	Ct 6 A_TMS_17	C[C@@H](O[Si](C)(C)C)[C@@H]1N=C(NC2=NC=NC3=C2N=CN3[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)OC1=O	standard non polar	2025-10-23	2277.52
Gas Chromatography	Ct 6 A_TMS_18	C[C@@H](O[Si](C)(C)C)[C@@H]1N=C(N(C2=NC=NC3=C2N=CN3[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]2O)[Si](C)(C)C)OC1=O	standard non polar	2025-10-23	1341.41
Gas Chromatography	Ct 6 A_TMS_19	C[C@@H](O[Si](C)(C)C)[C@@H]1N=C(NC2=NC=NC3=C2N=CN3[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)OC1=O	standard non polar	2025-10-23	2018.86
Gas Chromatography	Ct 6 A_TMS_20	C[C@@H](O[Si](C)(C)C)[C@@H]1N=C(N(C2=NC=NC3=C2N=CN3[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]2O)[Si](C)(C)C)OC1=O	standard non polar	2025-10-23	2392.45
Gas Chromatography	Ct 6 A_TMS_21	C[C@@H](O[Si](C)(C)C)[C@@H]1N=C(N(C2=NC=NC3=C2N=CN3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O[Si](C)(C)C)[Si](C)(C)C)OC1=O	standard non polar	2025-10-23	1520.15
Gas Chromatography	Ct 6 A_TMS_22	C[C@@H](O)[C@@H]1N=C(NC2=NC=NC3=C2N=CN3[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)OC1=O	standard non polar	2025-10-23	1779.61
Gas Chromatography	Ct 6 A_TMS_23	C[C@@H](O)[C@@H]1N=C(N(C2=NC=NC3=C2N=CN3[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)[Si](C)(C)C)OC1=O	standard non polar	2025-10-23	969.284
Gas Chromatography	Ct 6 A_TMS_24	C[C@@H](O)[C@@H]1N=C(N(C2=NC=NC3=C2N=CN3[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)[Si](C)(C)C)OC1=O	standard non polar	2025-10-23	1698.45
Gas Chromatography	Ct 6 A_TMS_25	C[C@@H](O)[C@@H]1N=C(N(C2=NC=NC3=C2N=CN3[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[Si](C)(C)C)OC1=O	standard non polar	2025-10-23	1586.22
Gas Chromatography	Ct 6 A_TMS_26	C[C@@H](O[Si](C)(C)C)[C@@H]1N=C(NC2=NC=NC3=C2N=CN3[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)OC1=O	standard non polar	2025-10-23	1734.92
Gas Chromatography	Ct 6 A_TMS_27	C[C@@H](O[Si](C)(C)C)[C@@H]1N=C(N(C2=NC=NC3=C2N=CN3[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)[Si](C)(C)C)OC1=O	standard non polar	2025-10-23	2501.12
Gas Chromatography	Ct 6 A_TMS_28	C[C@@H](O[Si](C)(C)C)[C@@H]1N=C(N(C2=NC=NC3=C2N=CN3[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)[Si](C)(C)C)OC1=O	standard non polar	2025-10-23	1943.75
Gas Chromatography	Ct 6 A_TMS_29	C[C@@H](O[Si](C)(C)C)[C@@H]1N=C(N(C2=NC=NC3=C2N=CN3[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[Si](C)(C)C)OC1=O	standard non polar	2025-10-23	1872.6
Gas Chromatography	Ct 6 A_TMS_30	C[C@@H](O)[C@@H]1N=C(N(C2=NC=NC3=C2N=CN3[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[Si](C)(C)C)OC1=O	standard non polar	2025-10-23	1726.21
Gas Chromatography	Ct 6 A_TMS_31	C[C@@H](O[Si](C)(C)C)[C@@H]1N=C(N(C2=NC=NC3=C2N=CN3[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[Si](C)(C)C)OC1=O	standard non polar	2025-10-23	1118.82
Gas Chromatography	Ct 6 A_TMS_1	C[C@@H](O[Si](C)(C)C)[C@@H]1N=C(NC2=NC=NC3=C2N=CN3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)OC1=O	standard polar	2025-10-23	2546.11
Gas Chromatography	Ct 6 A_TMS_2	C[C@@H](O)[C@@H]1N=C(NC2=NC=NC3=C2N=CN3[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]2O)OC1=O	standard polar	2025-10-23	2688.2
Gas Chromatography	Ct 6 A_TMS_3	C[C@@H](O)[C@@H]1N=C(NC2=NC=NC3=C2N=CN3[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]2O)OC1=O	standard polar	2025-10-23	1173.01
Gas Chromatography	Ct 6 A_TMS_4	C[C@@H](O)[C@@H]1N=C(NC2=NC=NC3=C2N=CN3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O[Si](C)(C)C)OC1=O	standard polar	2025-10-23	1699.82
Gas Chromatography	Ct 6 A_TMS_5	C[C@@H](O)[C@@H]1N=C(N(C2=NC=NC3=C2N=CN3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[Si](C)(C)C)OC1=O	standard polar	2025-10-23	2254.12
Gas Chromatography	Ct 6 A_TMS_6	C[C@@H](O[Si](C)(C)C)[C@@H]1N=C(NC2=NC=NC3=C2N=CN3[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]2O)OC1=O	standard polar	2025-10-23	1635.09
Gas Chromatography	Ct 6 A_TMS_7	C[C@@H](O[Si](C)(C)C)[C@@H]1N=C(NC2=NC=NC3=C2N=CN3[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]2O)OC1=O	standard polar	2025-10-23	1713.41
Gas Chromatography	Ct 6 A_TMS_8	C[C@@H](O[Si](C)(C)C)[C@@H]1N=C(NC2=NC=NC3=C2N=CN3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O[Si](C)(C)C)OC1=O	standard polar	2025-10-23	1392.2
Gas Chromatography	Ct 6 A_TMS_9	C[C@@H](O[Si](C)(C)C)[C@@H]1N=C(N(C2=NC=NC3=C2N=CN3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[Si](C)(C)C)OC1=O	standard polar	2025-10-23	1286.54
Gas Chromatography	Ct 6 A_TMS_10	C[C@@H](O)[C@@H]1N=C(NC2=NC=NC3=C2N=CN3[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)OC1=O	standard polar	2025-10-23	2532.05
Gas Chromatography	Ct 6 A_TMS_11	C[C@@H](O)[C@@H]1N=C(NC2=NC=NC3=C2N=CN3[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)OC1=O	standard polar	2025-10-23	1485.17
Gas Chromatography	Ct 6 A_TMS_12	C[C@@H](O)[C@@H]1N=C(N(C2=NC=NC3=C2N=CN3[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]2O)[Si](C)(C)C)OC1=O	standard polar	2025-10-23	2925.49
Gas Chromatography	Ct 6 A_TMS_13	C[C@@H](O)[C@@H]1N=C(NC2=NC=NC3=C2N=CN3[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)OC1=O	standard polar	2025-10-23	2006.89
Gas Chromatography	Ct 6 A_TMS_14	C[C@@H](O)[C@@H]1N=C(N(C2=NC=NC3=C2N=CN3[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]2O)[Si](C)(C)C)OC1=O	standard polar	2025-10-23	1519.95
Gas Chromatography	Ct 6 A_TMS_15	C[C@@H](O)[C@@H]1N=C(N(C2=NC=NC3=C2N=CN3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O[Si](C)(C)C)[Si](C)(C)C)OC1=O	standard polar	2025-10-23	2271.15
Gas Chromatography	Ct 6 A_TMS_16	C[C@@H](O[Si](C)(C)C)[C@@H]1N=C(NC2=NC=NC3=C2N=CN3[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)OC1=O	standard polar	2025-10-23	1499.65
Gas Chromatography	Ct 6 A_TMS_17	C[C@@H](O[Si](C)(C)C)[C@@H]1N=C(NC2=NC=NC3=C2N=CN3[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)OC1=O	standard polar	2025-10-23	2239.14
Gas Chromatography	Ct 6 A_TMS_18	C[C@@H](O[Si](C)(C)C)[C@@H]1N=C(N(C2=NC=NC3=C2N=CN3[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]2O)[Si](C)(C)C)OC1=O	standard polar	2025-10-23	2173.73
Gas Chromatography	Ct 6 A_TMS_19	C[C@@H](O[Si](C)(C)C)[C@@H]1N=C(NC2=NC=NC3=C2N=CN3[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)OC1=O	standard polar	2025-10-23	1179.32
Gas Chromatography	Ct 6 A_TMS_20	C[C@@H](O[Si](C)(C)C)[C@@H]1N=C(N(C2=NC=NC3=C2N=CN3[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]2O)[Si](C)(C)C)OC1=O	standard polar	2025-10-23	2374.57
Gas Chromatography	Ct 6 A_TMS_21	C[C@@H](O[Si](C)(C)C)[C@@H]1N=C(N(C2=NC=NC3=C2N=CN3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O[Si](C)(C)C)[Si](C)(C)C)OC1=O	standard polar	2025-10-23	1619.26
Gas Chromatography	Ct 6 A_TMS_22	C[C@@H](O)[C@@H]1N=C(NC2=NC=NC3=C2N=CN3[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)OC1=O	standard polar	2025-10-23	1552.03
Gas Chromatography	Ct 6 A_TMS_23	C[C@@H](O)[C@@H]1N=C(N(C2=NC=NC3=C2N=CN3[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)[Si](C)(C)C)OC1=O	standard polar	2025-10-23	2273.28
Gas Chromatography	Ct 6 A_TMS_24	C[C@@H](O)[C@@H]1N=C(N(C2=NC=NC3=C2N=CN3[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)[Si](C)(C)C)OC1=O	standard polar	2025-10-23	910.171
Gas Chromatography	Ct 6 A_TMS_25	C[C@@H](O)[C@@H]1N=C(N(C2=NC=NC3=C2N=CN3[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[Si](C)(C)C)OC1=O	standard polar	2025-10-23	1912.59
Gas Chromatography	Ct 6 A_TMS_26	C[C@@H](O[Si](C)(C)C)[C@@H]1N=C(NC2=NC=NC3=C2N=CN3[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)OC1=O	standard polar	2025-10-23	1001.9
Gas Chromatography	Ct 6 A_TMS_27	C[C@@H](O[Si](C)(C)C)[C@@H]1N=C(N(C2=NC=NC3=C2N=CN3[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)[Si](C)(C)C)OC1=O	standard polar	2025-10-23	3117.83
Gas Chromatography	Ct 6 A_TMS_28	C[C@@H](O[Si](C)(C)C)[C@@H]1N=C(N(C2=NC=NC3=C2N=CN3[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)[Si](C)(C)C)OC1=O	standard polar	2025-10-23	2194.93
Gas Chromatography	Ct 6 A_TMS_29	C[C@@H](O[Si](C)(C)C)[C@@H]1N=C(N(C2=NC=NC3=C2N=CN3[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[Si](C)(C)C)OC1=O	standard polar	2025-10-23	1260.18
Gas Chromatography	Ct 6 A_TMS_30	C[C@@H](O)[C@@H]1N=C(N(C2=NC=NC3=C2N=CN3[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[Si](C)(C)C)OC1=O	standard polar	2025-10-23	451.987
Gas Chromatography	Ct 6 A_TMS_31	C[C@@H](O[Si](C)(C)C)[C@@H]1N=C(N(C2=NC=NC3=C2N=CN3[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[Si](C)(C)C)OC1=O	standard polar	2025-10-23	1977.07

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

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

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria/Eubacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal	Metabolic reconstruction

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28533655

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

66577129

PDB ID

Not Available

ChEBI ID

71559

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Ct 6 A (MMDBc0001283)

MOL for #<Metabolite:0x00007f9acd63fdc0>

3D MOL for #<Metabolite:0x00007f9acd63fdc0>

3D SDF for #<Metabolite:0x00007f9acd63fdc0>

3D-SDF for #<Metabolite:0x00007f9acd63fdc0>

PDB for #<Metabolite:0x00007f9acd63fdc0>

3D PDB for #<Metabolite:0x00007f9acd63fdc0>

SMILES for #<Metabolite:0x00007f9acd63fdc0>

INCHI for #<Metabolite:0x00007f9acd63fdc0>

Structure for #<Metabolite:0x00007f9acd63fdc0>

3D Structure for #<Metabolite:0x00007f9acd63fdc0>