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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2020-02-26 21:22:08 UTC

HMDB ID

HMDB0000389

Secondary Accession Numbers

HMDB00389

Metabolite Identification

Common Name

2'-Deoxysepiapterin

Description

2'-Deoxysepiapterin, also known as isosepiapterin, 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. 2'-Deoxysepiapterin has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 2'-deoxysepiapterin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 2'-Deoxysepiapterin.

Structure

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

2'-Deoxysepiapterin.mol
  Mrv0541 02231218292D          

 16 17  0  0  0  0            999 V2000
   -1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
  4 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
  7 12  1  0  0  0  0
  2 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000389

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(=O)C1=NC2=C(NC1)NC(N)=NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H11N5O2/c1-2-5(15)4-3-11-7-6(12-4)8(16)14-9(10)13-7/h2-3H2,1H3,(H4,10,11,13,14,16)

> <INCHI_KEY>
MXQYRFPIGKAGPW-UHFFFAOYSA-N

> <FORMULA>
C9H11N5O2

> <MOLECULAR_WEIGHT>
221.2159

> <EXACT_MASS>
221.091274621

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
21.67085397411988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-6-propanoyl-1,4,7,8-tetrahydropteridin-4-one

> <ALOGPS_LOGP>
-0.39

> <JCHEM_LOGP>
-0.41992956166666645

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.306802597412883

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.932473079447571

> <JCHEM_PKA_STRONGEST_BASIC>
3.1630425968107154

> <JCHEM_POLAR_SURFACE_AREA>
108.93999999999998

> <JCHEM_REFRACTIVITY>
65.9276

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-6-propanoyl-7,8-dihydro-1H-pteridin-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 2'-Deoxysepiapterin.mol                           
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  N   UNK     0      -2.310  -1.334   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -3.080   0.000   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -2.310   1.334   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.540   0.000   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.540  -2.667   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       0.000  -2.667   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.000   2.667   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.620   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.620  -2.667   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      -4.620   0.000   0.000  0.00  0.00           N+0
CONECT    1    2   10                                                       
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    1    5                                                  
CONECT   11    4                                                            
CONECT   12   13   15    7                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12                                                            
CONECT   16    2                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0000389
HETATM    1  C1  UNL     1      -4.597  -1.009  -0.313  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.109  -1.080  -0.168  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.530   0.251  -0.401  1.00  0.00           C  
HETATM    4  O1  UNL     1      -3.288   1.214  -0.671  1.00  0.00           O  
HETATM    5  C4  UNL     1      -1.074   0.465  -0.320  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.334  -0.529  -0.044  1.00  0.00           N  
HETATM    7  C5  UNL     1       1.063  -0.502   0.071  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.668   0.720  -0.136  1.00  0.00           C  
HETATM    9  N2  UNL     1       3.014   0.759  -0.027  1.00  0.00           N  
HETATM   10  C7  UNL     1       3.716  -0.349   0.269  1.00  0.00           C  
HETATM   11  N3  UNL     1       5.132  -0.200   0.361  1.00  0.00           N  
HETATM   12  N4  UNL     1       3.104  -1.531   0.467  1.00  0.00           N  
HETATM   13  C8  UNL     1       1.763  -1.653   0.377  1.00  0.00           C  
HETATM   14  O2  UNL     1       1.179  -2.766   0.562  1.00  0.00           O  
HETATM   15  N5  UNL     1       0.900   1.860  -0.445  1.00  0.00           N  
HETATM   16  C9  UNL     1      -0.530   1.800  -0.556  1.00  0.00           C  
HETATM   17  H1  UNL     1      -4.870  -1.524  -1.271  1.00  0.00           H  
HETATM   18  H2  UNL     1      -4.983   0.030  -0.310  1.00  0.00           H  
HETATM   19  H3  UNL     1      -5.090  -1.540   0.533  1.00  0.00           H  
HETATM   20  H4  UNL     1      -2.653  -1.813  -0.892  1.00  0.00           H  
HETATM   21  H5  UNL     1      -2.827  -1.415   0.859  1.00  0.00           H  
HETATM   22  H6  UNL     1       3.493   1.675  -0.180  1.00  0.00           H  
HETATM   23  H7  UNL     1       5.768  -0.681  -0.312  1.00  0.00           H  
HETATM   24  H8  UNL     1       5.500   0.407   1.126  1.00  0.00           H  
HETATM   25  H9  UNL     1       1.416   2.788  -0.597  1.00  0.00           H  
HETATM   26  H10 UNL     1      -1.009   2.576   0.105  1.00  0.00           H  
HETATM   27  H11 UNL     1      -0.821   2.046  -1.632  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4    4    5
CONECT    5    6    6   16
CONECT    6    7
CONECT    7    8    8   13
CONECT    8    9   15
CONECT    9   10   22
CONECT   10   11   12   12
CONECT   11   23   24
CONECT   12   13
CONECT   13   14   14
CONECT   15   16   25
CONECT   16   26   27
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Amino-7,8-dihydro-6-(1-oxopropyl)-4(1H)-pteridin	HMDB
2-Amino-7,8-dihydro-6-propionyl-4(3H)-pteridinone	HMDB
Deoxysepiapterin	HMDB
Isosepiapterin	HMDB

Chemical Formula

C₉H₁₁N₅O₂

Average Molecular Weight

221.2159

Monoisotopic Molecular Weight

221.091274621

IUPAC Name

2-amino-6-propanoyl-1,4,7,8-tetrahydropteridin-4-one

Traditional Name

2-amino-6-propanoyl-7,8-dihydro-1H-pteridin-4-one

CAS Registry Number

1797-87-1

SMILES

CCC(=O)C1=NC2=C(NC1)NC(N)=NC2=O

InChI Identifier

InChI=1S/C9H11N5O2/c1-2-5(15)4-3-11-7-6(12-4)8(16)14-9(10)13-7/h2-3H2,1H3,(H4,10,11,13,14,16)

InChI Key

MXQYRFPIGKAGPW-UHFFFAOYSA-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
Aminopyrimidine
Pyrimidone
Secondary aliphatic/aromatic amine
Pyrimidine
Heteroaromatic compound
Vinylogous amide
Ketimine
Ketone
Propargyl-type 1,3-dipolar organic compound
Secondary amine
Organic 1,3-dipolar compound
Azacycle
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Amine
Imine
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

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	1 g/L	ALOGPS
logP	-0.39	ALOGPS
logP	-0.42	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	7.93	ChemAxon
pKa (Strongest Basic)	3.16	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	108.94 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	65.93 m³·mol⁻¹	ChemAxon
Polarizability	21.67 Å³	ChemAxon
Number of Rings	2	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]+	151.518	31661259
DarkChem	[M-H]-	149.87	31661259
AllCCS	[M+H]+	148.818	32859911
AllCCS	[M-H]-	150.145	32859911
DeepCCS	[M+H]+	149.602	30932474
DeepCCS	[M-H]-	147.244	30932474
DeepCCS	[M-2H]-	181.021	30932474
DeepCCS	[M+Na]+	156.132	30932474
AllCCS	[M+H]+	148.8	32859911
AllCCS	[M+H-H2O]+	144.9	32859911
AllCCS	[M+NH4]+	152.5	32859911
AllCCS	[M+Na]+	153.6	32859911
AllCCS	[M-H]-	150.1	32859911
AllCCS	[M+Na-2H]-	150.2	32859911
AllCCS	[M+HCOO]-	150.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2'-Deoxysepiapterin	CCC(=O)C1=NC2=C(NC1)NC(N)=NC2=O	3309.9	Standard polar	33892256
2'-Deoxysepiapterin	CCC(=O)C1=NC2=C(NC1)NC(N)=NC2=O	2346.4	Standard non polar	33892256
2'-Deoxysepiapterin	CCC(=O)C1=NC2=C(NC1)NC(N)=NC2=O	2638.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2'-Deoxysepiapterin,1TMS,isomer #1	CC=C(O[Si](C)(C)C)C1=NC2=C(NC1)[NH]C(N)=NC2=O	2391.2	Semi standard non polar	33892256
2'-Deoxysepiapterin,1TMS,isomer #1	CC=C(O[Si](C)(C)C)C1=NC2=C(NC1)[NH]C(N)=NC2=O	2262.0	Standard non polar	33892256
2'-Deoxysepiapterin,1TMS,isomer #1	CC=C(O[Si](C)(C)C)C1=NC2=C(NC1)[NH]C(N)=NC2=O	4387.8	Standard polar	33892256
2'-Deoxysepiapterin,1TMS,isomer #2	CCC(=O)C1=NC2=C(NC1)[NH]C(N[Si](C)(C)C)=NC2=O	2390.8	Semi standard non polar	33892256
2'-Deoxysepiapterin,1TMS,isomer #2	CCC(=O)C1=NC2=C(NC1)[NH]C(N[Si](C)(C)C)=NC2=O	2383.1	Standard non polar	33892256
2'-Deoxysepiapterin,1TMS,isomer #2	CCC(=O)C1=NC2=C(NC1)[NH]C(N[Si](C)(C)C)=NC2=O	4646.2	Standard polar	33892256
2'-Deoxysepiapterin,1TMS,isomer #3	CCC(=O)C1=NC2=C([NH]C(N)=NC2=O)N([Si](C)(C)C)C1	2265.6	Semi standard non polar	33892256
2'-Deoxysepiapterin,1TMS,isomer #3	CCC(=O)C1=NC2=C([NH]C(N)=NC2=O)N([Si](C)(C)C)C1	2279.4	Standard non polar	33892256
2'-Deoxysepiapterin,1TMS,isomer #3	CCC(=O)C1=NC2=C([NH]C(N)=NC2=O)N([Si](C)(C)C)C1	4013.4	Standard polar	33892256
2'-Deoxysepiapterin,1TMS,isomer #4	CCC(=O)C1=NC2=C(NC1)N([Si](C)(C)C)C(N)=NC2=O	2380.6	Semi standard non polar	33892256
2'-Deoxysepiapterin,1TMS,isomer #4	CCC(=O)C1=NC2=C(NC1)N([Si](C)(C)C)C(N)=NC2=O	2265.5	Standard non polar	33892256
2'-Deoxysepiapterin,1TMS,isomer #4	CCC(=O)C1=NC2=C(NC1)N([Si](C)(C)C)C(N)=NC2=O	4249.6	Standard polar	33892256
2'-Deoxysepiapterin,2TMS,isomer #1	CC=C(O[Si](C)(C)C)C1=NC2=C(NC1)[NH]C(N[Si](C)(C)C)=NC2=O	2407.7	Semi standard non polar	33892256
2'-Deoxysepiapterin,2TMS,isomer #1	CC=C(O[Si](C)(C)C)C1=NC2=C(NC1)[NH]C(N[Si](C)(C)C)=NC2=O	2409.6	Standard non polar	33892256
2'-Deoxysepiapterin,2TMS,isomer #1	CC=C(O[Si](C)(C)C)C1=NC2=C(NC1)[NH]C(N[Si](C)(C)C)=NC2=O	4583.8	Standard polar	33892256
2'-Deoxysepiapterin,2TMS,isomer #2	CC=C(O[Si](C)(C)C)C1=NC2=C(NC1)N([Si](C)(C)C)C(N)=NC2=O	2381.4	Semi standard non polar	33892256
2'-Deoxysepiapterin,2TMS,isomer #2	CC=C(O[Si](C)(C)C)C1=NC2=C(NC1)N([Si](C)(C)C)C(N)=NC2=O	2317.0	Standard non polar	33892256
2'-Deoxysepiapterin,2TMS,isomer #2	CC=C(O[Si](C)(C)C)C1=NC2=C(NC1)N([Si](C)(C)C)C(N)=NC2=O	4171.8	Standard polar	33892256
2'-Deoxysepiapterin,2TMS,isomer #3	CC=C(O[Si](C)(C)C)C1=NC2=C([NH]C(N)=NC2=O)N([Si](C)(C)C)C1	2307.6	Semi standard non polar	33892256
2'-Deoxysepiapterin,2TMS,isomer #3	CC=C(O[Si](C)(C)C)C1=NC2=C([NH]C(N)=NC2=O)N([Si](C)(C)C)C1	2362.8	Standard non polar	33892256
2'-Deoxysepiapterin,2TMS,isomer #3	CC=C(O[Si](C)(C)C)C1=NC2=C([NH]C(N)=NC2=O)N([Si](C)(C)C)C1	3935.6	Standard polar	33892256
2'-Deoxysepiapterin,2TMS,isomer #4	CCC(=O)C1=NC2=C(NC1)N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O	2345.6	Semi standard non polar	33892256
2'-Deoxysepiapterin,2TMS,isomer #4	CCC(=O)C1=NC2=C(NC1)N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O	2457.3	Standard non polar	33892256
2'-Deoxysepiapterin,2TMS,isomer #4	CCC(=O)C1=NC2=C(NC1)N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O	4415.6	Standard polar	33892256
2'-Deoxysepiapterin,2TMS,isomer #5	CCC(=O)C1=NC2=C(NC1)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	2361.4	Semi standard non polar	33892256
2'-Deoxysepiapterin,2TMS,isomer #5	CCC(=O)C1=NC2=C(NC1)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	2437.4	Standard non polar	33892256
2'-Deoxysepiapterin,2TMS,isomer #5	CCC(=O)C1=NC2=C(NC1)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	4459.6	Standard polar	33892256
2'-Deoxysepiapterin,2TMS,isomer #6	CCC(=O)C1=NC2=C([NH]C(N[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)C1	2290.6	Semi standard non polar	33892256
2'-Deoxysepiapterin,2TMS,isomer #6	CCC(=O)C1=NC2=C([NH]C(N[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)C1	2468.6	Standard non polar	33892256
2'-Deoxysepiapterin,2TMS,isomer #6	CCC(=O)C1=NC2=C([NH]C(N[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)C1	4224.9	Standard polar	33892256
2'-Deoxysepiapterin,2TMS,isomer #7	CCC(=O)C1=NC2=C(N([Si](C)(C)C)C1)N([Si](C)(C)C)C(N)=NC2=O	2257.7	Semi standard non polar	33892256
2'-Deoxysepiapterin,2TMS,isomer #7	CCC(=O)C1=NC2=C(N([Si](C)(C)C)C1)N([Si](C)(C)C)C(N)=NC2=O	2358.8	Standard non polar	33892256
2'-Deoxysepiapterin,2TMS,isomer #7	CCC(=O)C1=NC2=C(N([Si](C)(C)C)C1)N([Si](C)(C)C)C(N)=NC2=O	3837.3	Standard polar	33892256
2'-Deoxysepiapterin,3TMS,isomer #1	CC=C(O[Si](C)(C)C)C1=NC2=C(NC1)N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O	2379.4	Semi standard non polar	33892256
2'-Deoxysepiapterin,3TMS,isomer #1	CC=C(O[Si](C)(C)C)C1=NC2=C(NC1)N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O	2470.8	Standard non polar	33892256
2'-Deoxysepiapterin,3TMS,isomer #1	CC=C(O[Si](C)(C)C)C1=NC2=C(NC1)N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O	4283.2	Standard polar	33892256
2'-Deoxysepiapterin,3TMS,isomer #2	CC=C(O[Si](C)(C)C)C1=NC2=C(NC1)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	2418.3	Semi standard non polar	33892256
2'-Deoxysepiapterin,3TMS,isomer #2	CC=C(O[Si](C)(C)C)C1=NC2=C(NC1)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	2483.3	Standard non polar	33892256
2'-Deoxysepiapterin,3TMS,isomer #2	CC=C(O[Si](C)(C)C)C1=NC2=C(NC1)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	4295.2	Standard polar	33892256
2'-Deoxysepiapterin,3TMS,isomer #3	CC=C(O[Si](C)(C)C)C1=NC2=C([NH]C(N[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)C1	2365.3	Semi standard non polar	33892256
2'-Deoxysepiapterin,3TMS,isomer #3	CC=C(O[Si](C)(C)C)C1=NC2=C([NH]C(N[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)C1	2470.0	Standard non polar	33892256
2'-Deoxysepiapterin,3TMS,isomer #3	CC=C(O[Si](C)(C)C)C1=NC2=C([NH]C(N[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)C1	4121.7	Standard polar	33892256
2'-Deoxysepiapterin,3TMS,isomer #4	CC=C(O[Si](C)(C)C)C1=NC2=C(N([Si](C)(C)C)C1)N([Si](C)(C)C)C(N)=NC2=O	2305.1	Semi standard non polar	33892256
2'-Deoxysepiapterin,3TMS,isomer #4	CC=C(O[Si](C)(C)C)C1=NC2=C(N([Si](C)(C)C)C1)N([Si](C)(C)C)C(N)=NC2=O	2413.6	Standard non polar	33892256
2'-Deoxysepiapterin,3TMS,isomer #4	CC=C(O[Si](C)(C)C)C1=NC2=C(N([Si](C)(C)C)C1)N([Si](C)(C)C)C(N)=NC2=O	3785.3	Standard polar	33892256
2'-Deoxysepiapterin,3TMS,isomer #5	CCC(=O)C1=NC2=C(NC1)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	2358.3	Semi standard non polar	33892256
2'-Deoxysepiapterin,3TMS,isomer #5	CCC(=O)C1=NC2=C(NC1)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	2519.2	Standard non polar	33892256
2'-Deoxysepiapterin,3TMS,isomer #5	CCC(=O)C1=NC2=C(NC1)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	4105.5	Standard polar	33892256
2'-Deoxysepiapterin,3TMS,isomer #6	CCC(=O)C1=NC2=C(N([Si](C)(C)C)C1)N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O	2301.3	Semi standard non polar	33892256
2'-Deoxysepiapterin,3TMS,isomer #6	CCC(=O)C1=NC2=C(N([Si](C)(C)C)C1)N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O	2546.1	Standard non polar	33892256
2'-Deoxysepiapterin,3TMS,isomer #6	CCC(=O)C1=NC2=C(N([Si](C)(C)C)C1)N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O	3883.3	Standard polar	33892256
2'-Deoxysepiapterin,3TMS,isomer #7	CCC(=O)C1=NC2=C([NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)C1	2290.3	Semi standard non polar	33892256
2'-Deoxysepiapterin,3TMS,isomer #7	CCC(=O)C1=NC2=C([NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)C1	2506.8	Standard non polar	33892256
2'-Deoxysepiapterin,3TMS,isomer #7	CCC(=O)C1=NC2=C([NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)C1	3958.4	Standard polar	33892256
2'-Deoxysepiapterin,4TMS,isomer #1	CC=C(O[Si](C)(C)C)C1=NC2=C(NC1)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	2458.1	Semi standard non polar	33892256
2'-Deoxysepiapterin,4TMS,isomer #1	CC=C(O[Si](C)(C)C)C1=NC2=C(NC1)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	2542.8	Standard non polar	33892256
2'-Deoxysepiapterin,4TMS,isomer #1	CC=C(O[Si](C)(C)C)C1=NC2=C(NC1)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	3989.2	Standard polar	33892256
2'-Deoxysepiapterin,4TMS,isomer #2	CC=C(O[Si](C)(C)C)C1=NC2=C(N([Si](C)(C)C)C1)N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O	2373.8	Semi standard non polar	33892256
2'-Deoxysepiapterin,4TMS,isomer #2	CC=C(O[Si](C)(C)C)C1=NC2=C(N([Si](C)(C)C)C1)N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O	2532.4	Standard non polar	33892256
2'-Deoxysepiapterin,4TMS,isomer #2	CC=C(O[Si](C)(C)C)C1=NC2=C(N([Si](C)(C)C)C1)N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O	3802.3	Standard polar	33892256
2'-Deoxysepiapterin,4TMS,isomer #3	CC=C(O[Si](C)(C)C)C1=NC2=C([NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)C1	2404.8	Semi standard non polar	33892256
2'-Deoxysepiapterin,4TMS,isomer #3	CC=C(O[Si](C)(C)C)C1=NC2=C([NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)C1	2554.8	Standard non polar	33892256
2'-Deoxysepiapterin,4TMS,isomer #3	CC=C(O[Si](C)(C)C)C1=NC2=C([NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)C1	3853.3	Standard polar	33892256
2'-Deoxysepiapterin,4TMS,isomer #4	CCC(=O)C1=NC2=C(N([Si](C)(C)C)C1)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	2349.9	Semi standard non polar	33892256
2'-Deoxysepiapterin,4TMS,isomer #4	CCC(=O)C1=NC2=C(N([Si](C)(C)C)C1)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	2594.6	Standard non polar	33892256
2'-Deoxysepiapterin,4TMS,isomer #4	CCC(=O)C1=NC2=C(N([Si](C)(C)C)C1)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	3567.2	Standard polar	33892256
2'-Deoxysepiapterin,5TMS,isomer #1	CC=C(O[Si](C)(C)C)C1=NC2=C(N([Si](C)(C)C)C1)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	2467.0	Semi standard non polar	33892256
2'-Deoxysepiapterin,5TMS,isomer #1	CC=C(O[Si](C)(C)C)C1=NC2=C(N([Si](C)(C)C)C1)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	2643.2	Standard non polar	33892256
2'-Deoxysepiapterin,5TMS,isomer #1	CC=C(O[Si](C)(C)C)C1=NC2=C(N([Si](C)(C)C)C1)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	3506.6	Standard polar	33892256
2'-Deoxysepiapterin,1TBDMS,isomer #1	CC=C(O[Si](C)(C)C(C)(C)C)C1=NC2=C(NC1)[NH]C(N)=NC2=O	2593.3	Semi standard non polar	33892256
2'-Deoxysepiapterin,1TBDMS,isomer #1	CC=C(O[Si](C)(C)C(C)(C)C)C1=NC2=C(NC1)[NH]C(N)=NC2=O	2492.6	Standard non polar	33892256
2'-Deoxysepiapterin,1TBDMS,isomer #1	CC=C(O[Si](C)(C)C(C)(C)C)C1=NC2=C(NC1)[NH]C(N)=NC2=O	4386.8	Standard polar	33892256
2'-Deoxysepiapterin,1TBDMS,isomer #2	CCC(=O)C1=NC2=C(NC1)[NH]C(N[Si](C)(C)C(C)(C)C)=NC2=O	2601.8	Semi standard non polar	33892256
2'-Deoxysepiapterin,1TBDMS,isomer #2	CCC(=O)C1=NC2=C(NC1)[NH]C(N[Si](C)(C)C(C)(C)C)=NC2=O	2641.8	Standard non polar	33892256
2'-Deoxysepiapterin,1TBDMS,isomer #2	CCC(=O)C1=NC2=C(NC1)[NH]C(N[Si](C)(C)C(C)(C)C)=NC2=O	4658.5	Standard polar	33892256
2'-Deoxysepiapterin,1TBDMS,isomer #3	CCC(=O)C1=NC2=C([NH]C(N)=NC2=O)N([Si](C)(C)C(C)(C)C)C1	2473.7	Semi standard non polar	33892256
2'-Deoxysepiapterin,1TBDMS,isomer #3	CCC(=O)C1=NC2=C([NH]C(N)=NC2=O)N([Si](C)(C)C(C)(C)C)C1	2514.5	Standard non polar	33892256
2'-Deoxysepiapterin,1TBDMS,isomer #3	CCC(=O)C1=NC2=C([NH]C(N)=NC2=O)N([Si](C)(C)C(C)(C)C)C1	4114.7	Standard polar	33892256
2'-Deoxysepiapterin,1TBDMS,isomer #4	CCC(=O)C1=NC2=C(NC1)N([Si](C)(C)C(C)(C)C)C(N)=NC2=O	2567.4	Semi standard non polar	33892256
2'-Deoxysepiapterin,1TBDMS,isomer #4	CCC(=O)C1=NC2=C(NC1)N([Si](C)(C)C(C)(C)C)C(N)=NC2=O	2500.2	Standard non polar	33892256
2'-Deoxysepiapterin,1TBDMS,isomer #4	CCC(=O)C1=NC2=C(NC1)N([Si](C)(C)C(C)(C)C)C(N)=NC2=O	4213.2	Standard polar	33892256
2'-Deoxysepiapterin,2TBDMS,isomer #1	CC=C(O[Si](C)(C)C(C)(C)C)C1=NC2=C(NC1)[NH]C(N[Si](C)(C)C(C)(C)C)=NC2=O	2756.0	Semi standard non polar	33892256
2'-Deoxysepiapterin,2TBDMS,isomer #1	CC=C(O[Si](C)(C)C(C)(C)C)C1=NC2=C(NC1)[NH]C(N[Si](C)(C)C(C)(C)C)=NC2=O	2855.9	Standard non polar	33892256
2'-Deoxysepiapterin,2TBDMS,isomer #1	CC=C(O[Si](C)(C)C(C)(C)C)C1=NC2=C(NC1)[NH]C(N[Si](C)(C)C(C)(C)C)=NC2=O	4550.4	Standard polar	33892256
2'-Deoxysepiapterin,2TBDMS,isomer #2	CC=C(O[Si](C)(C)C(C)(C)C)C1=NC2=C(NC1)N([Si](C)(C)C(C)(C)C)C(N)=NC2=O	2775.3	Semi standard non polar	33892256
2'-Deoxysepiapterin,2TBDMS,isomer #2	CC=C(O[Si](C)(C)C(C)(C)C)C1=NC2=C(NC1)N([Si](C)(C)C(C)(C)C)C(N)=NC2=O	2754.8	Standard non polar	33892256
2'-Deoxysepiapterin,2TBDMS,isomer #2	CC=C(O[Si](C)(C)C(C)(C)C)C1=NC2=C(NC1)N([Si](C)(C)C(C)(C)C)C(N)=NC2=O	4068.7	Standard polar	33892256
2'-Deoxysepiapterin,2TBDMS,isomer #3	CC=C(O[Si](C)(C)C(C)(C)C)C1=NC2=C([NH]C(N)=NC2=O)N([Si](C)(C)C(C)(C)C)C1	2661.2	Semi standard non polar	33892256
2'-Deoxysepiapterin,2TBDMS,isomer #3	CC=C(O[Si](C)(C)C(C)(C)C)C1=NC2=C([NH]C(N)=NC2=O)N([Si](C)(C)C(C)(C)C)C1	2797.2	Standard non polar	33892256
2'-Deoxysepiapterin,2TBDMS,isomer #3	CC=C(O[Si](C)(C)C(C)(C)C)C1=NC2=C([NH]C(N)=NC2=O)N([Si](C)(C)C(C)(C)C)C1	3950.1	Standard polar	33892256
2'-Deoxysepiapterin,2TBDMS,isomer #4	CCC(=O)C1=NC2=C(NC1)N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=NC2=O	2735.9	Semi standard non polar	33892256
2'-Deoxysepiapterin,2TBDMS,isomer #4	CCC(=O)C1=NC2=C(NC1)N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=NC2=O	2906.1	Standard non polar	33892256
2'-Deoxysepiapterin,2TBDMS,isomer #4	CCC(=O)C1=NC2=C(NC1)N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=NC2=O	4262.5	Standard polar	33892256
2'-Deoxysepiapterin,2TBDMS,isomer #5	CCC(=O)C1=NC2=C(NC1)[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O	2703.1	Semi standard non polar	33892256
2'-Deoxysepiapterin,2TBDMS,isomer #5	CCC(=O)C1=NC2=C(NC1)[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O	2887.3	Standard non polar	33892256
2'-Deoxysepiapterin,2TBDMS,isomer #5	CCC(=O)C1=NC2=C(NC1)[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O	4425.1	Standard polar	33892256
2'-Deoxysepiapterin,2TBDMS,isomer #6	CCC(=O)C1=NC2=C([NH]C(N[Si](C)(C)C(C)(C)C)=NC2=O)N([Si](C)(C)C(C)(C)C)C1	2620.8	Semi standard non polar	33892256
2'-Deoxysepiapterin,2TBDMS,isomer #6	CCC(=O)C1=NC2=C([NH]C(N[Si](C)(C)C(C)(C)C)=NC2=O)N([Si](C)(C)C(C)(C)C)C1	2905.0	Standard non polar	33892256
2'-Deoxysepiapterin,2TBDMS,isomer #6	CCC(=O)C1=NC2=C([NH]C(N[Si](C)(C)C(C)(C)C)=NC2=O)N([Si](C)(C)C(C)(C)C)C1	4280.0	Standard polar	33892256
2'-Deoxysepiapterin,2TBDMS,isomer #7	CCC(=O)C1=NC2=C(N([Si](C)(C)C(C)(C)C)C1)N([Si](C)(C)C(C)(C)C)C(N)=NC2=O	2621.6	Semi standard non polar	33892256
2'-Deoxysepiapterin,2TBDMS,isomer #7	CCC(=O)C1=NC2=C(N([Si](C)(C)C(C)(C)C)C1)N([Si](C)(C)C(C)(C)C)C(N)=NC2=O	2808.1	Standard non polar	33892256
2'-Deoxysepiapterin,2TBDMS,isomer #7	CCC(=O)C1=NC2=C(N([Si](C)(C)C(C)(C)C)C1)N([Si](C)(C)C(C)(C)C)C(N)=NC2=O	3837.6	Standard polar	33892256
2'-Deoxysepiapterin,3TBDMS,isomer #1	CC=C(O[Si](C)(C)C(C)(C)C)C1=NC2=C(NC1)N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=NC2=O	2967.3	Semi standard non polar	33892256
2'-Deoxysepiapterin,3TBDMS,isomer #1	CC=C(O[Si](C)(C)C(C)(C)C)C1=NC2=C(NC1)N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=NC2=O	3044.2	Standard non polar	33892256
2'-Deoxysepiapterin,3TBDMS,isomer #1	CC=C(O[Si](C)(C)C(C)(C)C)C1=NC2=C(NC1)N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=NC2=O	4203.8	Standard polar	33892256
2'-Deoxysepiapterin,3TBDMS,isomer #2	CC=C(O[Si](C)(C)C(C)(C)C)C1=NC2=C(NC1)[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O	2914.4	Semi standard non polar	33892256
2'-Deoxysepiapterin,3TBDMS,isomer #2	CC=C(O[Si](C)(C)C(C)(C)C)C1=NC2=C(NC1)[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O	3077.5	Standard non polar	33892256
2'-Deoxysepiapterin,3TBDMS,isomer #2	CC=C(O[Si](C)(C)C(C)(C)C)C1=NC2=C(NC1)[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O	4290.4	Standard polar	33892256
2'-Deoxysepiapterin,3TBDMS,isomer #3	CC=C(O[Si](C)(C)C(C)(C)C)C1=NC2=C([NH]C(N[Si](C)(C)C(C)(C)C)=NC2=O)N([Si](C)(C)C(C)(C)C)C1	2856.9	Semi standard non polar	33892256
2'-Deoxysepiapterin,3TBDMS,isomer #3	CC=C(O[Si](C)(C)C(C)(C)C)C1=NC2=C([NH]C(N[Si](C)(C)C(C)(C)C)=NC2=O)N([Si](C)(C)C(C)(C)C)C1	3068.7	Standard non polar	33892256
2'-Deoxysepiapterin,3TBDMS,isomer #3	CC=C(O[Si](C)(C)C(C)(C)C)C1=NC2=C([NH]C(N[Si](C)(C)C(C)(C)C)=NC2=O)N([Si](C)(C)C(C)(C)C)C1	4209.7	Standard polar	33892256
2'-Deoxysepiapterin,3TBDMS,isomer #4	CC=C(O[Si](C)(C)C(C)(C)C)C1=NC2=C(N([Si](C)(C)C(C)(C)C)C1)N([Si](C)(C)C(C)(C)C)C(N)=NC2=O	2901.7	Semi standard non polar	33892256
2'-Deoxysepiapterin,3TBDMS,isomer #4	CC=C(O[Si](C)(C)C(C)(C)C)C1=NC2=C(N([Si](C)(C)C(C)(C)C)C1)N([Si](C)(C)C(C)(C)C)C(N)=NC2=O	3002.6	Standard non polar	33892256
2'-Deoxysepiapterin,3TBDMS,isomer #4	CC=C(O[Si](C)(C)C(C)(C)C)C1=NC2=C(N([Si](C)(C)C(C)(C)C)C1)N([Si](C)(C)C(C)(C)C)C(N)=NC2=O	3818.0	Standard polar	33892256
2'-Deoxysepiapterin,3TBDMS,isomer #5	CCC(=O)C1=NC2=C(NC1)N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O	2875.4	Semi standard non polar	33892256
2'-Deoxysepiapterin,3TBDMS,isomer #5	CCC(=O)C1=NC2=C(NC1)N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O	3126.7	Standard non polar	33892256
2'-Deoxysepiapterin,3TBDMS,isomer #5	CCC(=O)C1=NC2=C(NC1)N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O	3996.9	Standard polar	33892256
2'-Deoxysepiapterin,3TBDMS,isomer #6	CCC(=O)C1=NC2=C(N([Si](C)(C)C(C)(C)C)C1)N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=NC2=O	2826.0	Semi standard non polar	33892256
2'-Deoxysepiapterin,3TBDMS,isomer #6	CCC(=O)C1=NC2=C(N([Si](C)(C)C(C)(C)C)C1)N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=NC2=O	3153.7	Standard non polar	33892256
2'-Deoxysepiapterin,3TBDMS,isomer #6	CCC(=O)C1=NC2=C(N([Si](C)(C)C(C)(C)C)C1)N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=NC2=O	3898.7	Standard polar	33892256
2'-Deoxysepiapterin,3TBDMS,isomer #7	CCC(=O)C1=NC2=C([NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)N([Si](C)(C)C(C)(C)C)C1	2768.0	Semi standard non polar	33892256
2'-Deoxysepiapterin,3TBDMS,isomer #7	CCC(=O)C1=NC2=C([NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)N([Si](C)(C)C(C)(C)C)C1	3090.3	Standard non polar	33892256
2'-Deoxysepiapterin,3TBDMS,isomer #7	CCC(=O)C1=NC2=C([NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)N([Si](C)(C)C(C)(C)C)C1	4008.2	Standard polar	33892256
2'-Deoxysepiapterin,4TBDMS,isomer #1	CC=C(O[Si](C)(C)C(C)(C)C)C1=NC2=C(NC1)N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O	3136.9	Semi standard non polar	33892256
2'-Deoxysepiapterin,4TBDMS,isomer #1	CC=C(O[Si](C)(C)C(C)(C)C)C1=NC2=C(NC1)N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O	3248.0	Standard non polar	33892256
2'-Deoxysepiapterin,4TBDMS,isomer #1	CC=C(O[Si](C)(C)C(C)(C)C)C1=NC2=C(NC1)N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O	3953.3	Standard polar	33892256
2'-Deoxysepiapterin,4TBDMS,isomer #2	CC=C(O[Si](C)(C)C(C)(C)C)C1=NC2=C(N([Si](C)(C)C(C)(C)C)C1)N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=NC2=O	3102.4	Semi standard non polar	33892256
2'-Deoxysepiapterin,4TBDMS,isomer #2	CC=C(O[Si](C)(C)C(C)(C)C)C1=NC2=C(N([Si](C)(C)C(C)(C)C)C1)N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=NC2=O	3260.2	Standard non polar	33892256
2'-Deoxysepiapterin,4TBDMS,isomer #2	CC=C(O[Si](C)(C)C(C)(C)C)C1=NC2=C(N([Si](C)(C)C(C)(C)C)C1)N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=NC2=O	3863.9	Standard polar	33892256
2'-Deoxysepiapterin,4TBDMS,isomer #3	CC=C(O[Si](C)(C)C(C)(C)C)C1=NC2=C([NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)N([Si](C)(C)C(C)(C)C)C1	3032.6	Semi standard non polar	33892256
2'-Deoxysepiapterin,4TBDMS,isomer #3	CC=C(O[Si](C)(C)C(C)(C)C)C1=NC2=C([NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)N([Si](C)(C)C(C)(C)C)C1	3294.8	Standard non polar	33892256
2'-Deoxysepiapterin,4TBDMS,isomer #3	CC=C(O[Si](C)(C)C(C)(C)C)C1=NC2=C([NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)N([Si](C)(C)C(C)(C)C)C1	3929.7	Standard polar	33892256
2'-Deoxysepiapterin,4TBDMS,isomer #4	CCC(=O)C1=NC2=C(N([Si](C)(C)C(C)(C)C)C1)N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O	3011.9	Semi standard non polar	33892256
2'-Deoxysepiapterin,4TBDMS,isomer #4	CCC(=O)C1=NC2=C(N([Si](C)(C)C(C)(C)C)C1)N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O	3331.1	Standard non polar	33892256
2'-Deoxysepiapterin,4TBDMS,isomer #4	CCC(=O)C1=NC2=C(N([Si](C)(C)C(C)(C)C)C1)N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O	3643.5	Standard polar	33892256
2'-Deoxysepiapterin,5TBDMS,isomer #1	CC=C(O[Si](C)(C)C(C)(C)C)C1=NC2=C(N([Si](C)(C)C(C)(C)C)C1)N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O	3288.4	Semi standard non polar	33892256
2'-Deoxysepiapterin,5TBDMS,isomer #1	CC=C(O[Si](C)(C)C(C)(C)C)C1=NC2=C(N([Si](C)(C)C(C)(C)C)C1)N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O	3479.9	Standard non polar	33892256
2'-Deoxysepiapterin,5TBDMS,isomer #1	CC=C(O[Si](C)(C)C(C)(C)C)C1=NC2=C(N([Si](C)(C)C(C)(C)C)C1)N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O	3667.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Deoxysepiapterin GC-MS (Non-derivatized) - 70eV, Positive	splash10-08i0-4900000000-a8e7ae80998be3cd5fbb	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Deoxysepiapterin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - 2'-Deoxysepiapterin 10V, Positive-QTOF	splash10-00di-0090000000-57b858bb6190a8ce9e99	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Deoxysepiapterin 20V, Positive-QTOF	splash10-00di-2790000000-d5d1d80e350bedff2f87	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Deoxysepiapterin 40V, Positive-QTOF	splash10-01vk-4900000000-974d9809a6eeb3bc71d2	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Deoxysepiapterin 10V, Negative-QTOF	splash10-00di-0290000000-15fcc62eae66b0f30015	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Deoxysepiapterin 20V, Negative-QTOF	splash10-006x-3960000000-b9d338c33d1e86e76a70	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Deoxysepiapterin 40V, Negative-QTOF	splash10-052f-9200000000-695020ff3c5215b6f94e	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Deoxysepiapterin 10V, Negative-QTOF	splash10-03k9-0950000000-aebd1c6a85be31e11ae0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Deoxysepiapterin 20V, Negative-QTOF	splash10-006x-0910000000-904542c89f779c60705a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Deoxysepiapterin 40V, Negative-QTOF	splash10-0006-9400000000-09cde025a3be59f8e3bf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Deoxysepiapterin 10V, Positive-QTOF	splash10-00di-0090000000-3180cf5bc92aa7bfafd1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Deoxysepiapterin 20V, Positive-QTOF	splash10-01b9-0940000000-63494505a00cd69a6956	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Deoxysepiapterin 40V, Positive-QTOF	splash10-001j-7900000000-c15579616e4c7f7e463d	2021-09-22	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

FDB022007

KNApSAcK ID

Not Available

Chemspider ID

13628076

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14055971

PDB ID

Not Available

ChEBI ID

166566

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Baur, Ralph; Sugimoto, Takashi; Pfleiderer, Wolfgang. Pteridines. LXXXV. Chemical synthesis of deoxysepiapterin and 6-acylpteridines by acyl radical substitution reactions. Helvetica Chimica Acta (1988), 71(3), 531-43.

Material Safety Data Sheet (MSDS)

Not Available

General References

Ohdoi C, Nyhan WL, Kuhara T: Chemical diagnosis of Lesch-Nyhan syndrome using gas chromatography-mass spectrometry detection. J Chromatogr B Analyt Technol Biomed Life Sci. 2003 Jul 15;792(1):123-30. [PubMed:12829005 ]
Yamamoto T, Moriwaki Y, Takahashi S, Ohata H, Nakano T, Yamakita J, Higashino K: Effect of glucagon on the xylitol-induced increase in the plasma concentration and urinary excretion of purine bases. Metabolism. 1996 Nov;45(11):1354-9. [PubMed:8931639 ]
Andondonskaja-Renz B, Zeitler HJ: Separation of pteridines from blood cells and plasma by reverse-phase high-performance liquid chromatography. Anal Biochem. 1983 Aug;133(1):68-78. [PubMed:6638488 ]
Fukushima T, Nixon JC: Analysis of reduced forms of biopterin in biological tissues and fluids. Anal Biochem. 1980 Feb;102(1):176-88. [PubMed:7356152 ]
Fukushima T, Nixon JC: Chromatographic analysis of pteridines. Methods Enzymol. 1980;66:429-36. [PubMed:7374483 ]
Fukushima T, Nixon JC: Anaerobic degradation of pteridines and purines by intestinal organisms. Appl Environ Microbiol. 1980 Aug;40(2):244-8. [PubMed:7469409 ]

Showing metabocard for 2'-Deoxysepiapterin (HMDB0000389)

MOL for HMDB0000389 (2'-Deoxysepiapterin)

3D MOL for HMDB0000389 (2'-Deoxysepiapterin)

3D SDF for HMDB0000389 (2'-Deoxysepiapterin)

3D-SDF for HMDB0000389 (2'-Deoxysepiapterin)

PDB for HMDB0000389 (2'-Deoxysepiapterin)

3D PDB for HMDB0000389 (2'-Deoxysepiapterin)

SMILES for HMDB0000389 (2'-Deoxysepiapterin)

INCHI for HMDB0000389 (2'-Deoxysepiapterin)

Structure for HMDB0000389 (2'-Deoxysepiapterin)

3D Structure for HMDB0000389 (2'-Deoxysepiapterin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra