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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (4) Show 4 proteins XML

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2021-09-14 15:20:01 UTC

HMDB ID

HMDB0000238

Secondary Accession Numbers

HMDB00238

Metabolite Identification

Common Name

Sepiapterin

Description

Sepiapterin, also known as 2-amino-6-lactoyl-7,8-dihydropteridin-4(3H)-one, 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. Sepiapterin is also classified as a member of the pteridine class of organic chemicals. It is a yellow fluorescing pigment. Sepiapterin is an intermediate in the salvage pathway of tetrahydrobiopterin (BH(4)). More specifically, sepiapterin can be metabolized into tetrahydrobiopterin via the BH(4) salvage pathway. Tetrahydrobiopterin is an essential cofactor in humans for breakdown of phenylalanine and a catalyst of the metabolism of phenylalanine, tyrosine, and tryptophan to the neurotransmitters dopamine and serotonin. A deficiency of tetrahydrobiopterin can cause toxic buildup of phenylalanine (phenylketonuria) as well as deficiencies of dopamine, norepinephrine, and epinephrine, leading to dystonia and other neurological illnesses. Sepiapterin accumulates in the brain of patients with sepiapterin reductase (SR) deficiency, an inborn error of metabolism. Sepiapterin reductase deficiency is a condition characterized by movement problems, most often a pattern of involuntary, sustained muscle contractions known as dystonia. Other movement problems can include muscle stiffness (spasticity), tremors, problems with coordination and balance (ataxia), and involuntary jerking movements (chorea). People with sepiapterin reductase deficiency can experience episodes called oculogyric crises. These episodes involve abnormal rotation of the eyeballs; extreme irritability and agitation; and pain, muscle spasms, and uncontrolled movements, especially of the head and neck. Movement abnormalities are often worse late in the day. Most affected individuals have delayed development of motor skills such as sitting and crawling, and they typically are not able to walk unassisted. The problems with movement tend to worsen over time. Within humans, sepiapterin participates in a number of enzymatic reactions. In particular, sepiapterin can be converted into 7,8-dihydroneopterin; which is mediated by the enzyme sepiapterin reductase. In addition, sepiapterin can be converted into 7,8-dihydroneopterin through its interaction with the enzyme carbonyl reductase [NADPH] 1.

Structure

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

Serotonin.mol
  Mrv1652305271900292D          

 17 18  0  0  0  0            999 V2000
   -1.6500   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8875    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    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
 13 16  1  1  0  0  0
  7 12  1  0  0  0  0
  2 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000238

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@H](O)C(=O)C1=NC2=C(NC1)NC(N)=NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,15H,2H2,1H3,(H4,10,11,13,14,17)/t3-/m0/s1

> <INCHI_KEY>
VPVOXUSPXFPWBN-VKHMYHEASA-N

> <FORMULA>
C9H11N5O3

> <MOLECULAR_WEIGHT>
237.2153

> <EXACT_MASS>
237.086189243

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
22.440769510601005

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-6-[(2S)-2-hydroxypropanoyl]-1,4,7,8-tetrahydropteridin-4-one

> <ALOGPS_LOGP>
-1.09

> <JCHEM_LOGP>
-1.3689492123333329

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.787245744179138

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.17814455890009

> <JCHEM_PKA_STRONGEST_BASIC>
-1.309143926918912

> <JCHEM_POLAR_SURFACE_AREA>
129.17

> <JCHEM_REFRACTIVITY>
67.49680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sepiapterin

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Serotonin.mol                                     
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  N   UNK     0      -3.080  -1.334   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -3.850   0.000   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -3.080   1.334   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -1.540   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770   0.000   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.770   0.000   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.540  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.770  -2.667   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -0.770  -2.667   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -1.540  -1.334   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.770   2.667   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.080  -1.334   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.850   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.390   0.000   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.850  -2.667   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       3.080   1.334   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      -5.390   0.000   0.000  0.00  0.00           N+0
CONECT    1    2   10                                                       
CONECT    2    1    3   17                                                  
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   16                                                  
CONECT   14   13                                                            
CONECT   15   12                                                            
CONECT   16   13                                                            
CONECT   17    2                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0000238
HETATM    1  C1  UNL     1      -4.322  -0.297   0.704  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.264  -0.498  -0.352  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.469  -1.579  -0.004  1.00  0.00           O  
HETATM    4  C3  UNL     1      -2.472   0.704  -0.627  1.00  0.00           C  
HETATM    5  O2  UNL     1      -3.035   1.760  -0.952  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.005   0.667  -0.519  1.00  0.00           C  
HETATM    7  N1  UNL     1      -0.424  -0.439  -0.179  1.00  0.00           N  
HETATM    8  C5  UNL     1       0.973  -0.564  -0.052  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.772   0.528  -0.296  1.00  0.00           C  
HETATM   10  N2  UNL     1       3.123   0.418  -0.177  1.00  0.00           N  
HETATM   11  C7  UNL     1       3.709  -0.730   0.175  1.00  0.00           C  
HETATM   12  N3  UNL     1       5.124  -0.814   0.293  1.00  0.00           N  
HETATM   13  N4  UNL     1       2.919  -1.792   0.412  1.00  0.00           N  
HETATM   14  C8  UNL     1       1.586  -1.746   0.311  1.00  0.00           C  
HETATM   15  O3  UNL     1       0.852  -2.730   0.531  1.00  0.00           O  
HETATM   16  N5  UNL     1       1.185   1.758  -0.671  1.00  0.00           N  
HETATM   17  C9  UNL     1      -0.229   1.885  -0.800  1.00  0.00           C  
HETATM   18  H1  UNL     1      -4.954   0.583   0.480  1.00  0.00           H  
HETATM   19  H2  UNL     1      -5.005  -1.178   0.663  1.00  0.00           H  
HETATM   20  H3  UNL     1      -3.911  -0.269   1.733  1.00  0.00           H  
HETATM   21  H4  UNL     1      -3.809  -0.800  -1.286  1.00  0.00           H  
HETATM   22  H5  UNL     1      -2.116  -1.981  -0.830  1.00  0.00           H  
HETATM   23  H6  UNL     1       3.711   1.266  -0.369  1.00  0.00           H  
HETATM   24  H7  UNL     1       5.693  -1.551  -0.175  1.00  0.00           H  
HETATM   25  H8  UNL     1       5.639  -0.114   0.870  1.00  0.00           H  
HETATM   26  H9  UNL     1       1.845   2.560  -0.846  1.00  0.00           H  
HETATM   27  H10 UNL     1      -0.530   2.214  -1.831  1.00  0.00           H  
HETATM   28  H11 UNL     1      -0.587   2.739  -0.149  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    4   21
CONECT    3   22
CONECT    4    5    5    6
CONECT    6    7    7   17
CONECT    7    8
CONECT    8    9    9   14
CONECT    9   10   16
CONECT   10   11   23
CONECT   11   12   13   13
CONECT   12   24   25
CONECT   13   14
CONECT   14   15   15
CONECT   16   17   26
CONECT   17   27   28
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(S)-2-Amino-7,8-dihydro-6-(2-hydroxy-1-oxopropyl)-4(1H)-pteridinone	HMDB
1-(2-Amino-7,8-dihydro-4-hydroxy-6-pteridinyl)-2-hydroxy-1-propanone	HMDB
2-Amino-6-(S)-lactoyl-7,8-dihydro-4(3H)-pteridinone	HMDB
2-Amino-7,8-dihydro-6-[(2S)-2-hydroxy-1-oxopropyl]-4(1H)pteridinone	HMDB
L-Sepiapterin	HMDB
Lopac-S-154	HMDB
Sepiapterine	HMDB
Sepiapterin-C	HMDB
2-Amino-6-(S)-lactoyl-7,8-dihydro-4(3H)- pteridinone	HMDB
Sepia-pterin	HMDB
2-Amino-7,8-dihydro-6-((2S)-2-hydroxy-1-oxopropyl)-4(3H)-pteridinone acid	HMDB

Chemical Formula

C₉H₁₁N₅O₃

Average Molecular Weight

237.2153

Monoisotopic Molecular Weight

237.086189243

IUPAC Name

2-amino-6-[(2S)-2-hydroxypropanoyl]-1,4,7,8-tetrahydropteridin-4-one

Traditional Name

sepiapterin

CAS Registry Number

17094-01-8

SMILES

C[C@H](O)C(=O)C1=NC2=C(NC1)NC(N)=NC2=O

InChI Identifier

InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,15H,2H2,1H3,(H4,10,11,13,14,17)/t3-/m0/s1

InChI Key

VPVOXUSPXFPWBN-VKHMYHEASA-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
Acyloin
Pyrimidine
Alpha-hydroxy ketone
Heteroaromatic compound
Vinylogous amide
Secondary alcohol
Ketimine
Ketone
Propargyl-type 1,3-dipolar organic compound
Secondary amine
Azacycle
Organic 1,3-dipolar compound
Alcohol
Primary amine
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxide
Imine
Carbonyl group
Organic oxygen compound
Amine
Hydrocarbon derivative
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Organelle

Mitochondria

Mitochondria (HMDB: HMDB0000238)

Cytoplasm (HMDB: HMDB0000238)
Membrane (HMDB: HMDB0000238)

Biofluid or Excreta

Cerebrospinal fluid (HMDB: HMDB0000238)

Non-excretory biofluid

Biofluid or Excreta

Cerebrospinal Fluid (CSF) (PMID: 11855937)

Source

Endogenous

Endogenous (HMDB: HMDB0000238)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Process

Role

Industrial application

Pharmaceutical industry

Biomarker

Sepiapterin reductase deficiency (MarkerDB: MDB00000116)

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

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	MetCCS_train_pos	152.799	30932474
[M-H]-	Not Available	148.587	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000315
[M+H]+	Not Available	153.025	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000315

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.18 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	-1.4	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	9.18	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	129.17 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	67.5 m³·mol⁻¹	ChemAxon
Polarizability	22.44 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]+	155.742	31661259
DarkChem	[M-H]-	153.852	31661259
AllCCS	[M+H]+	152.177	32859911
AllCCS	[M-H]-	152.31	32859911
DeepCCS	[M+H]+	154.391	30932474
DeepCCS	[M-H]-	152.033	30932474
DeepCCS	[M-2H]-	184.954	30932474
DeepCCS	[M+Na]+	160.484	30932474
AllCCS	[M+H]+	152.2	32859911
AllCCS	[M+H-H2O]+	148.4	32859911
AllCCS	[M+NH4]+	155.7	32859911
AllCCS	[M+Na]+	156.7	32859911
AllCCS	[M-H]-	152.3	32859911
AllCCS	[M+Na-2H]-	152.3	32859911
AllCCS	[M+HCOO]-	152.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sepiapterin	C[C@H](O)C(=O)C1=NC2=C(NC1)NC(N)=NC2=O	3568.6	Standard polar	33892256
Sepiapterin	C[C@H](O)C(=O)C1=NC2=C(NC1)NC(N)=NC2=O	2500.6	Standard non polar	33892256
Sepiapterin	C[C@H](O)C(=O)C1=NC2=C(NC1)NC(N)=NC2=O	2800.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sepiapterin,1TMS,isomer #1	C[C@H](O[Si](C)(C)C)C(=O)C1=NC2=C(NC1)[NH]C(N)=NC2=O	2418.8	Semi standard non polar	33892256
Sepiapterin,1TMS,isomer #2	CC(O)=C(O[Si](C)(C)C)C1=NC2=C(NC1)[NH]C(N)=NC2=O	2469.8	Semi standard non polar	33892256
Sepiapterin,1TMS,isomer #3	C[C@H](O)C(=O)C1=NC2=C(NC1)[NH]C(N[Si](C)(C)C)=NC2=O	2439.3	Semi standard non polar	33892256
Sepiapterin,1TMS,isomer #4	C[C@H](O)C(=O)C1=NC2=C([NH]C(N)=NC2=O)N([Si](C)(C)C)C1	2287.7	Semi standard non polar	33892256
Sepiapterin,1TMS,isomer #5	C[C@H](O)C(=O)C1=NC2=C(NC1)N([Si](C)(C)C)C(N)=NC2=O	2423.3	Semi standard non polar	33892256
Sepiapterin,2TMS,isomer #1	CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C1=NC2=C(NC1)[NH]C(N)=NC2=O	2471.5	Semi standard non polar	33892256
Sepiapterin,2TMS,isomer #1	CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C1=NC2=C(NC1)[NH]C(N)=NC2=O	2457.3	Standard non polar	33892256
Sepiapterin,2TMS,isomer #1	CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C1=NC2=C(NC1)[NH]C(N)=NC2=O	4264.8	Standard polar	33892256
Sepiapterin,2TMS,isomer #10	C[C@H](O)C(=O)C1=NC2=C([NH]C(N[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)C1	2300.1	Semi standard non polar	33892256
Sepiapterin,2TMS,isomer #10	C[C@H](O)C(=O)C1=NC2=C([NH]C(N[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)C1	2569.5	Standard non polar	33892256
Sepiapterin,2TMS,isomer #10	C[C@H](O)C(=O)C1=NC2=C([NH]C(N[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)C1	4516.6	Standard polar	33892256
Sepiapterin,2TMS,isomer #11	C[C@H](O)C(=O)C1=NC2=C(N([Si](C)(C)C)C1)N([Si](C)(C)C)C(N)=NC2=O	2298.2	Semi standard non polar	33892256
Sepiapterin,2TMS,isomer #11	C[C@H](O)C(=O)C1=NC2=C(N([Si](C)(C)C)C1)N([Si](C)(C)C)C(N)=NC2=O	2443.9	Standard non polar	33892256
Sepiapterin,2TMS,isomer #11	C[C@H](O)C(=O)C1=NC2=C(N([Si](C)(C)C)C1)N([Si](C)(C)C)C(N)=NC2=O	4109.8	Standard polar	33892256
Sepiapterin,2TMS,isomer #2	C[C@H](O[Si](C)(C)C)C(=O)C1=NC2=C(NC1)[NH]C(N[Si](C)(C)C)=NC2=O	2395.6	Semi standard non polar	33892256
Sepiapterin,2TMS,isomer #2	C[C@H](O[Si](C)(C)C)C(=O)C1=NC2=C(NC1)[NH]C(N[Si](C)(C)C)=NC2=O	2575.5	Standard non polar	33892256
Sepiapterin,2TMS,isomer #2	C[C@H](O[Si](C)(C)C)C(=O)C1=NC2=C(NC1)[NH]C(N[Si](C)(C)C)=NC2=O	4774.6	Standard polar	33892256
Sepiapterin,2TMS,isomer #3	C[C@H](O[Si](C)(C)C)C(=O)C1=NC2=C(NC1)N([Si](C)(C)C)C(N)=NC2=O	2367.2	Semi standard non polar	33892256
Sepiapterin,2TMS,isomer #3	C[C@H](O[Si](C)(C)C)C(=O)C1=NC2=C(NC1)N([Si](C)(C)C)C(N)=NC2=O	2440.9	Standard non polar	33892256
Sepiapterin,2TMS,isomer #3	C[C@H](O[Si](C)(C)C)C(=O)C1=NC2=C(NC1)N([Si](C)(C)C)C(N)=NC2=O	4311.7	Standard polar	33892256
Sepiapterin,2TMS,isomer #4	C[C@H](O[Si](C)(C)C)C(=O)C1=NC2=C([NH]C(N)=NC2=O)N([Si](C)(C)C)C1	2282.5	Semi standard non polar	33892256
Sepiapterin,2TMS,isomer #4	C[C@H](O[Si](C)(C)C)C(=O)C1=NC2=C([NH]C(N)=NC2=O)N([Si](C)(C)C)C1	2480.6	Standard non polar	33892256
Sepiapterin,2TMS,isomer #4	C[C@H](O[Si](C)(C)C)C(=O)C1=NC2=C([NH]C(N)=NC2=O)N([Si](C)(C)C)C1	4079.9	Standard polar	33892256
Sepiapterin,2TMS,isomer #5	CC(O)=C(O[Si](C)(C)C)C1=NC2=C(NC1)[NH]C(N[Si](C)(C)C)=NC2=O	2468.7	Semi standard non polar	33892256
Sepiapterin,2TMS,isomer #5	CC(O)=C(O[Si](C)(C)C)C1=NC2=C(NC1)[NH]C(N[Si](C)(C)C)=NC2=O	2536.1	Standard non polar	33892256
Sepiapterin,2TMS,isomer #5	CC(O)=C(O[Si](C)(C)C)C1=NC2=C(NC1)[NH]C(N[Si](C)(C)C)=NC2=O	4808.0	Standard polar	33892256
Sepiapterin,2TMS,isomer #6	CC(O)=C(O[Si](C)(C)C)C1=NC2=C(NC1)N([Si](C)(C)C)C(N)=NC2=O	2408.2	Semi standard non polar	33892256
Sepiapterin,2TMS,isomer #6	CC(O)=C(O[Si](C)(C)C)C1=NC2=C(NC1)N([Si](C)(C)C)C(N)=NC2=O	2435.6	Standard non polar	33892256
Sepiapterin,2TMS,isomer #6	CC(O)=C(O[Si](C)(C)C)C1=NC2=C(NC1)N([Si](C)(C)C)C(N)=NC2=O	4330.1	Standard polar	33892256
Sepiapterin,2TMS,isomer #7	CC(O)=C(O[Si](C)(C)C)C1=NC2=C([NH]C(N)=NC2=O)N([Si](C)(C)C)C1	2330.3	Semi standard non polar	33892256
Sepiapterin,2TMS,isomer #7	CC(O)=C(O[Si](C)(C)C)C1=NC2=C([NH]C(N)=NC2=O)N([Si](C)(C)C)C1	2482.0	Standard non polar	33892256
Sepiapterin,2TMS,isomer #7	CC(O)=C(O[Si](C)(C)C)C1=NC2=C([NH]C(N)=NC2=O)N([Si](C)(C)C)C1	4090.0	Standard polar	33892256
Sepiapterin,2TMS,isomer #8	C[C@H](O)C(=O)C1=NC2=C(NC1)N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O	2377.9	Semi standard non polar	33892256
Sepiapterin,2TMS,isomer #8	C[C@H](O)C(=O)C1=NC2=C(NC1)N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O	2538.8	Standard non polar	33892256
Sepiapterin,2TMS,isomer #8	C[C@H](O)C(=O)C1=NC2=C(NC1)N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O	4704.5	Standard polar	33892256
Sepiapterin,2TMS,isomer #9	C[C@H](O)C(=O)C1=NC2=C(NC1)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	2388.1	Semi standard non polar	33892256
Sepiapterin,2TMS,isomer #9	C[C@H](O)C(=O)C1=NC2=C(NC1)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	2548.0	Standard non polar	33892256
Sepiapterin,2TMS,isomer #9	C[C@H](O)C(=O)C1=NC2=C(NC1)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	4745.2	Standard polar	33892256
Sepiapterin,3TMS,isomer #1	CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C1=NC2=C(NC1)[NH]C(N[Si](C)(C)C)=NC2=O	2461.3	Semi standard non polar	33892256
Sepiapterin,3TMS,isomer #1	CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C1=NC2=C(NC1)[NH]C(N[Si](C)(C)C)=NC2=O	2561.4	Standard non polar	33892256
Sepiapterin,3TMS,isomer #1	CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C1=NC2=C(NC1)[NH]C(N[Si](C)(C)C)=NC2=O	4542.0	Standard polar	33892256
Sepiapterin,3TMS,isomer #10	CC(O)=C(O[Si](C)(C)C)C1=NC2=C([NH]C(N[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)C1	2410.7	Semi standard non polar	33892256
Sepiapterin,3TMS,isomer #10	CC(O)=C(O[Si](C)(C)C)C1=NC2=C([NH]C(N[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)C1	2600.6	Standard non polar	33892256
Sepiapterin,3TMS,isomer #10	CC(O)=C(O[Si](C)(C)C)C1=NC2=C([NH]C(N[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)C1	4281.3	Standard polar	33892256
Sepiapterin,3TMS,isomer #11	CC(O)=C(O[Si](C)(C)C)C1=NC2=C(N([Si](C)(C)C)C1)N([Si](C)(C)C)C(N)=NC2=O	2358.0	Semi standard non polar	33892256
Sepiapterin,3TMS,isomer #11	CC(O)=C(O[Si](C)(C)C)C1=NC2=C(N([Si](C)(C)C)C1)N([Si](C)(C)C)C(N)=NC2=O	2527.1	Standard non polar	33892256
Sepiapterin,3TMS,isomer #11	CC(O)=C(O[Si](C)(C)C)C1=NC2=C(N([Si](C)(C)C)C1)N([Si](C)(C)C)C(N)=NC2=O	3895.5	Standard polar	33892256
Sepiapterin,3TMS,isomer #12	C[C@H](O)C(=O)C1=NC2=C(NC1)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	2400.8	Semi standard non polar	33892256
Sepiapterin,3TMS,isomer #12	C[C@H](O)C(=O)C1=NC2=C(NC1)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	2611.7	Standard non polar	33892256
Sepiapterin,3TMS,isomer #12	C[C@H](O)C(=O)C1=NC2=C(NC1)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	4325.4	Standard polar	33892256
Sepiapterin,3TMS,isomer #13	C[C@H](O)C(=O)C1=NC2=C(N([Si](C)(C)C)C1)N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O	2329.5	Semi standard non polar	33892256
Sepiapterin,3TMS,isomer #13	C[C@H](O)C(=O)C1=NC2=C(N([Si](C)(C)C)C1)N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O	2633.9	Standard non polar	33892256
Sepiapterin,3TMS,isomer #13	C[C@H](O)C(=O)C1=NC2=C(N([Si](C)(C)C)C1)N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O	4120.0	Standard polar	33892256
Sepiapterin,3TMS,isomer #14	C[C@H](O)C(=O)C1=NC2=C([NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)C1	2312.4	Semi standard non polar	33892256
Sepiapterin,3TMS,isomer #14	C[C@H](O)C(=O)C1=NC2=C([NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)C1	2610.8	Standard non polar	33892256
Sepiapterin,3TMS,isomer #14	C[C@H](O)C(=O)C1=NC2=C([NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)C1	4176.7	Standard polar	33892256
Sepiapterin,3TMS,isomer #2	CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C1=NC2=C(NC1)N([Si](C)(C)C)C(N)=NC2=O	2417.8	Semi standard non polar	33892256
Sepiapterin,3TMS,isomer #2	CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C1=NC2=C(NC1)N([Si](C)(C)C)C(N)=NC2=O	2493.9	Standard non polar	33892256
Sepiapterin,3TMS,isomer #2	CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C1=NC2=C(NC1)N([Si](C)(C)C)C(N)=NC2=O	4080.0	Standard polar	33892256
Sepiapterin,3TMS,isomer #3	CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C1=NC2=C([NH]C(N)=NC2=O)N([Si](C)(C)C)C1	2345.8	Semi standard non polar	33892256
Sepiapterin,3TMS,isomer #3	CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C1=NC2=C([NH]C(N)=NC2=O)N([Si](C)(C)C)C1	2537.8	Standard non polar	33892256
Sepiapterin,3TMS,isomer #3	CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C1=NC2=C([NH]C(N)=NC2=O)N([Si](C)(C)C)C1	3870.1	Standard polar	33892256
Sepiapterin,3TMS,isomer #4	C[C@H](O[Si](C)(C)C)C(=O)C1=NC2=C(NC1)N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O	2363.3	Semi standard non polar	33892256
Sepiapterin,3TMS,isomer #4	C[C@H](O[Si](C)(C)C)C(=O)C1=NC2=C(NC1)N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O	2605.7	Standard non polar	33892256
Sepiapterin,3TMS,isomer #4	C[C@H](O[Si](C)(C)C)C(=O)C1=NC2=C(NC1)N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O	4396.2	Standard polar	33892256
Sepiapterin,3TMS,isomer #5	C[C@H](O[Si](C)(C)C)C(=O)C1=NC2=C(NC1)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	2405.9	Semi standard non polar	33892256
Sepiapterin,3TMS,isomer #5	C[C@H](O[Si](C)(C)C)C(=O)C1=NC2=C(NC1)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	2627.1	Standard non polar	33892256
Sepiapterin,3TMS,isomer #5	C[C@H](O[Si](C)(C)C)C(=O)C1=NC2=C(NC1)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	4419.8	Standard polar	33892256
Sepiapterin,3TMS,isomer #6	C[C@H](O[Si](C)(C)C)C(=O)C1=NC2=C([NH]C(N[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)C1	2343.7	Semi standard non polar	33892256
Sepiapterin,3TMS,isomer #6	C[C@H](O[Si](C)(C)C)C(=O)C1=NC2=C([NH]C(N[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)C1	2613.2	Standard non polar	33892256
Sepiapterin,3TMS,isomer #6	C[C@H](O[Si](C)(C)C)C(=O)C1=NC2=C([NH]C(N[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)C1	4259.0	Standard polar	33892256
Sepiapterin,3TMS,isomer #7	C[C@H](O[Si](C)(C)C)C(=O)C1=NC2=C(N([Si](C)(C)C)C1)N([Si](C)(C)C)C(N)=NC2=O	2293.3	Semi standard non polar	33892256
Sepiapterin,3TMS,isomer #7	C[C@H](O[Si](C)(C)C)C(=O)C1=NC2=C(N([Si](C)(C)C)C1)N([Si](C)(C)C)C(N)=NC2=O	2513.4	Standard non polar	33892256
Sepiapterin,3TMS,isomer #7	C[C@H](O[Si](C)(C)C)C(=O)C1=NC2=C(N([Si](C)(C)C)C1)N([Si](C)(C)C)C(N)=NC2=O	3894.5	Standard polar	33892256
Sepiapterin,3TMS,isomer #8	CC(O)=C(O[Si](C)(C)C)C1=NC2=C(NC1)N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O	2433.5	Semi standard non polar	33892256
Sepiapterin,3TMS,isomer #8	CC(O)=C(O[Si](C)(C)C)C1=NC2=C(NC1)N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O	2584.9	Standard non polar	33892256
Sepiapterin,3TMS,isomer #8	CC(O)=C(O[Si](C)(C)C)C1=NC2=C(NC1)N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O	4402.8	Standard polar	33892256
Sepiapterin,3TMS,isomer #9	CC(O)=C(O[Si](C)(C)C)C1=NC2=C(NC1)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	2443.8	Semi standard non polar	33892256
Sepiapterin,3TMS,isomer #9	CC(O)=C(O[Si](C)(C)C)C1=NC2=C(NC1)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	2619.7	Standard non polar	33892256
Sepiapterin,3TMS,isomer #9	CC(O)=C(O[Si](C)(C)C)C1=NC2=C(NC1)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	4428.9	Standard polar	33892256
Sepiapterin,4TMS,isomer #1	CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C1=NC2=C(NC1)N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O	2456.6	Semi standard non polar	33892256
Sepiapterin,4TMS,isomer #1	CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C1=NC2=C(NC1)N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O	2595.5	Standard non polar	33892256
Sepiapterin,4TMS,isomer #1	CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C1=NC2=C(NC1)N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O	4169.4	Standard polar	33892256
Sepiapterin,4TMS,isomer #10	CC(O)=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	2424.5	Semi standard non polar	33892256
Sepiapterin,4TMS,isomer #10	CC(O)=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	2672.8	Standard non polar	33892256
Sepiapterin,4TMS,isomer #10	CC(O)=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	3935.7	Standard polar	33892256
Sepiapterin,4TMS,isomer #11	C[C@H](O)C(=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	2389.2	Semi standard non polar	33892256
Sepiapterin,4TMS,isomer #11	C[C@H](O)C(=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	2675.2	Standard non polar	33892256
Sepiapterin,4TMS,isomer #11	C[C@H](O)C(=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	3747.9	Standard polar	33892256
Sepiapterin,4TMS,isomer #2	CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C1=NC2=C(NC1)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	2513.7	Semi standard non polar	33892256
Sepiapterin,4TMS,isomer #2	CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C1=NC2=C(NC1)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	2647.8	Standard non polar	33892256
Sepiapterin,4TMS,isomer #2	CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C1=NC2=C(NC1)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	4198.9	Standard polar	33892256
Sepiapterin,4TMS,isomer #3	CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C1=NC2=C([NH]C(N[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)C1	2436.4	Semi standard non polar	33892256
Sepiapterin,4TMS,isomer #3	CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C1=NC2=C([NH]C(N[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)C1	2616.1	Standard non polar	33892256
Sepiapterin,4TMS,isomer #3	CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C1=NC2=C([NH]C(N[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)C1	4078.6	Standard polar	33892256
Sepiapterin,4TMS,isomer #4	CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C1=NC2=C(N([Si](C)(C)C)C1)N([Si](C)(C)C)C(N)=NC2=O	2384.8	Semi standard non polar	33892256
Sepiapterin,4TMS,isomer #4	CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C1=NC2=C(N([Si](C)(C)C)C1)N([Si](C)(C)C)C(N)=NC2=O	2580.0	Standard non polar	33892256
Sepiapterin,4TMS,isomer #4	CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C1=NC2=C(N([Si](C)(C)C)C1)N([Si](C)(C)C)C(N)=NC2=O	3728.2	Standard polar	33892256
Sepiapterin,4TMS,isomer #5	C[C@H](O[Si](C)(C)C)C(=O)C1=NC2=C(NC1)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	2436.6	Semi standard non polar	33892256
Sepiapterin,4TMS,isomer #5	C[C@H](O[Si](C)(C)C)C(=O)C1=NC2=C(NC1)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	2667.1	Standard non polar	33892256
Sepiapterin,4TMS,isomer #5	C[C@H](O[Si](C)(C)C)C(=O)C1=NC2=C(NC1)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	4052.5	Standard polar	33892256
Sepiapterin,4TMS,isomer #6	C[C@H](O[Si](C)(C)C)C(=O)C1=NC2=C(N([Si](C)(C)C)C1)N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O	2365.7	Semi standard non polar	33892256
Sepiapterin,4TMS,isomer #6	C[C@H](O[Si](C)(C)C)C(=O)C1=NC2=C(N([Si](C)(C)C)C1)N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O	2680.9	Standard non polar	33892256
Sepiapterin,4TMS,isomer #6	C[C@H](O[Si](C)(C)C)C(=O)C1=NC2=C(N([Si](C)(C)C)C1)N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O	3865.1	Standard polar	33892256
Sepiapterin,4TMS,isomer #7	C[C@H](O[Si](C)(C)C)C(=O)C1=NC2=C([NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)C1	2387.9	Semi standard non polar	33892256
Sepiapterin,4TMS,isomer #7	C[C@H](O[Si](C)(C)C)C(=O)C1=NC2=C([NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)C1	2664.1	Standard non polar	33892256
Sepiapterin,4TMS,isomer #7	C[C@H](O[Si](C)(C)C)C(=O)C1=NC2=C([NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)C1	3946.4	Standard polar	33892256
Sepiapterin,4TMS,isomer #8	CC(O)=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	2489.0	Semi standard non polar	33892256
Sepiapterin,4TMS,isomer #8	CC(O)=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	2668.3	Standard non polar	33892256
Sepiapterin,4TMS,isomer #8	CC(O)=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	4033.5	Standard polar	33892256
Sepiapterin,4TMS,isomer #9	CC(O)=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	2432.9	Semi standard non polar	33892256
Sepiapterin,4TMS,isomer #9	CC(O)=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	2649.9	Standard non polar	33892256
Sepiapterin,4TMS,isomer #9	CC(O)=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	3876.8	Standard polar	33892256
Sepiapterin,5TMS,isomer #1	CC(O[Si](C)(C)C)=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	2542.2	Semi standard non polar	33892256
Sepiapterin,5TMS,isomer #1	CC(O[Si](C)(C)C)=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	2684.5	Standard non polar	33892256
Sepiapterin,5TMS,isomer #1	CC(O[Si](C)(C)C)=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	3825.5	Standard polar	33892256
Sepiapterin,5TMS,isomer #2	CC(O[Si](C)(C)C)=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	2480.6	Semi standard non polar	33892256
Sepiapterin,5TMS,isomer #2	CC(O[Si](C)(C)C)=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	2674.2	Standard non polar	33892256
Sepiapterin,5TMS,isomer #2	CC(O[Si](C)(C)C)=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	3658.5	Standard polar	33892256
Sepiapterin,5TMS,isomer #3	CC(O[Si](C)(C)C)=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	2505.9	Semi standard non polar	33892256
Sepiapterin,5TMS,isomer #3	CC(O[Si](C)(C)C)=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	2712.9	Standard non polar	33892256
Sepiapterin,5TMS,isomer #3	CC(O[Si](C)(C)C)=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	3745.9	Standard polar	33892256
Sepiapterin,5TMS,isomer #4	C[C@H](O[Si](C)(C)C)C(=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	2467.2	Semi standard non polar	33892256
Sepiapterin,5TMS,isomer #4	C[C@H](O[Si](C)(C)C)C(=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	2744.8	Standard non polar	33892256
Sepiapterin,5TMS,isomer #4	C[C@H](O[Si](C)(C)C)C(=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	3525.4	Standard polar	33892256
Sepiapterin,5TMS,isomer #5	CC(O)=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	2509.1	Semi standard non polar	33892256
Sepiapterin,5TMS,isomer #5	CC(O)=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	2756.1	Standard non polar	33892256
Sepiapterin,5TMS,isomer #5	CC(O)=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	3520.5	Standard polar	33892256
Sepiapterin,6TMS,isomer #1	CC(O[Si](C)(C)C)=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	2580.0	Semi standard non polar	33892256
Sepiapterin,6TMS,isomer #1	CC(O[Si](C)(C)C)=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	2798.3	Standard non polar	33892256
Sepiapterin,6TMS,isomer #1	CC(O[Si](C)(C)C)=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	3365.4	Standard polar	33892256
Sepiapterin,1TBDMS,isomer #1	C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)C1=NC2=C(NC1)[NH]C(N)=NC2=O	2635.6	Semi standard non polar	33892256
Sepiapterin,1TBDMS,isomer #2	CC(O)=C(O[Si](C)(C)C(C)(C)C)C1=NC2=C(NC1)[NH]C(N)=NC2=O	2692.7	Semi standard non polar	33892256
Sepiapterin,1TBDMS,isomer #3	C[C@H](O)C(=O)C1=NC2=C(NC1)[NH]C(N[Si](C)(C)C(C)(C)C)=NC2=O	2643.9	Semi standard non polar	33892256
Sepiapterin,1TBDMS,isomer #4	C[C@H](O)C(=O)C1=NC2=C([NH]C(N)=NC2=O)N([Si](C)(C)C(C)(C)C)C1	2523.8	Semi standard non polar	33892256
Sepiapterin,1TBDMS,isomer #5	C[C@H](O)C(=O)C1=NC2=C(NC1)N([Si](C)(C)C(C)(C)C)C(N)=NC2=O	2623.1	Semi standard non polar	33892256
Sepiapterin,2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C1=NC2=C(NC1)[NH]C(N)=NC2=O	2869.2	Semi standard non polar	33892256
Sepiapterin,2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C1=NC2=C(NC1)[NH]C(N)=NC2=O	2868.5	Standard non polar	33892256
Sepiapterin,2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C1=NC2=C(NC1)[NH]C(N)=NC2=O	4195.8	Standard polar	33892256
Sepiapterin,2TBDMS,isomer #10	C[C@H](O)C(=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	2693.8	Semi standard non polar	33892256
Sepiapterin,2TBDMS,isomer #10	C[C@H](O)C(=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	3010.3	Standard non polar	33892256
Sepiapterin,2TBDMS,isomer #10	C[C@H](O)C(=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	4523.3	Standard polar	33892256
Sepiapterin,2TBDMS,isomer #11	C[C@H](O)C(=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	2694.0	Semi standard non polar	33892256
Sepiapterin,2TBDMS,isomer #11	C[C@H](O)C(=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	2883.6	Standard non polar	33892256
Sepiapterin,2TBDMS,isomer #11	C[C@H](O)C(=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	4067.2	Standard polar	33892256
Sepiapterin,2TBDMS,isomer #2	C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)C1=NC2=C(NC1)[NH]C(N[Si](C)(C)C(C)(C)C)=NC2=O	2779.8	Semi standard non polar	33892256
Sepiapterin,2TBDMS,isomer #2	C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)C1=NC2=C(NC1)[NH]C(N[Si](C)(C)C(C)(C)C)=NC2=O	3047.3	Standard non polar	33892256
Sepiapterin,2TBDMS,isomer #2	C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)C1=NC2=C(NC1)[NH]C(N[Si](C)(C)C(C)(C)C)=NC2=O	4695.3	Standard polar	33892256
Sepiapterin,2TBDMS,isomer #3	C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)C1=NC2=C(NC1)N([Si](C)(C)C(C)(C)C)C(N)=NC2=O	2804.2	Semi standard non polar	33892256
Sepiapterin,2TBDMS,isomer #3	C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)C1=NC2=C(NC1)N([Si](C)(C)C(C)(C)C)C(N)=NC2=O	2893.1	Standard non polar	33892256
Sepiapterin,2TBDMS,isomer #3	C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)C1=NC2=C(NC1)N([Si](C)(C)C(C)(C)C)C(N)=NC2=O	4191.5	Standard polar	33892256
Sepiapterin,2TBDMS,isomer #4	C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)C1=NC2=C([NH]C(N)=NC2=O)N([Si](C)(C)C(C)(C)C)C1	2674.6	Semi standard non polar	33892256
Sepiapterin,2TBDMS,isomer #4	C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)C1=NC2=C([NH]C(N)=NC2=O)N([Si](C)(C)C(C)(C)C)C1	2930.8	Standard non polar	33892256
Sepiapterin,2TBDMS,isomer #4	C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)C1=NC2=C([NH]C(N)=NC2=O)N([Si](C)(C)C(C)(C)C)C1	4081.5	Standard polar	33892256
Sepiapterin,2TBDMS,isomer #5	CC(O)=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	2864.9	Semi standard non polar	33892256
Sepiapterin,2TBDMS,isomer #5	CC(O)=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	2977.8	Standard non polar	33892256
Sepiapterin,2TBDMS,isomer #5	CC(O)=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	4731.0	Standard polar	33892256
Sepiapterin,2TBDMS,isomer #6	CC(O)=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	2850.9	Semi standard non polar	33892256
Sepiapterin,2TBDMS,isomer #6	CC(O)=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	2870.2	Standard non polar	33892256
Sepiapterin,2TBDMS,isomer #6	CC(O)=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	4215.1	Standard polar	33892256
Sepiapterin,2TBDMS,isomer #7	CC(O)=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	2749.9	Semi standard non polar	33892256
Sepiapterin,2TBDMS,isomer #7	CC(O)=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	2905.5	Standard non polar	33892256
Sepiapterin,2TBDMS,isomer #7	CC(O)=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	4105.8	Standard polar	33892256
Sepiapterin,2TBDMS,isomer #8	C[C@H](O)C(=O)C1=NC2=C(NC1)N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=NC2=O	2807.6	Semi standard non polar	33892256
Sepiapterin,2TBDMS,isomer #8	C[C@H](O)C(=O)C1=NC2=C(NC1)N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=NC2=O	2990.2	Standard non polar	33892256
Sepiapterin,2TBDMS,isomer #8	C[C@H](O)C(=O)C1=NC2=C(NC1)N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=NC2=O	4485.6	Standard polar	33892256
Sepiapterin,2TBDMS,isomer #9	C[C@H](O)C(=O)C1=NC2=C(NC1)[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O	2784.7	Semi standard non polar	33892256
Sepiapterin,2TBDMS,isomer #9	C[C@H](O)C(=O)C1=NC2=C(NC1)[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O	3005.7	Standard non polar	33892256
Sepiapterin,2TBDMS,isomer #9	C[C@H](O)C(=O)C1=NC2=C(NC1)[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O	4643.4	Standard polar	33892256
Sepiapterin,3TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=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	3023.5	Semi standard non polar	33892256
Sepiapterin,3TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=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	3150.3	Standard non polar	33892256
Sepiapterin,3TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=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	4514.7	Standard polar	33892256
Sepiapterin,3TBDMS,isomer #10	CC(O)=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	2963.3	Semi standard non polar	33892256
Sepiapterin,3TBDMS,isomer #10	CC(O)=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	3192.9	Standard non polar	33892256
Sepiapterin,3TBDMS,isomer #10	CC(O)=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	4329.3	Standard polar	33892256
Sepiapterin,3TBDMS,isomer #11	CC(O)=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	2983.1	Semi standard non polar	33892256
Sepiapterin,3TBDMS,isomer #11	CC(O)=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	3111.4	Standard non polar	33892256
Sepiapterin,3TBDMS,isomer #11	CC(O)=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	3923.2	Standard polar	33892256
Sepiapterin,3TBDMS,isomer #12	C[C@H](O)C(=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	2985.6	Semi standard non polar	33892256
Sepiapterin,3TBDMS,isomer #12	C[C@H](O)C(=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	3221.2	Standard non polar	33892256
Sepiapterin,3TBDMS,isomer #12	C[C@H](O)C(=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	4154.7	Standard polar	33892256
Sepiapterin,3TBDMS,isomer #13	C[C@H](O)C(=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	2911.3	Semi standard non polar	33892256
Sepiapterin,3TBDMS,isomer #13	C[C@H](O)C(=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	3243.1	Standard non polar	33892256
Sepiapterin,3TBDMS,isomer #13	C[C@H](O)C(=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	4079.5	Standard polar	33892256
Sepiapterin,3TBDMS,isomer #14	C[C@H](O)C(=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	2858.4	Semi standard non polar	33892256
Sepiapterin,3TBDMS,isomer #14	C[C@H](O)C(=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	3195.9	Standard non polar	33892256
Sepiapterin,3TBDMS,isomer #14	C[C@H](O)C(=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	4178.3	Standard polar	33892256
Sepiapterin,3TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)=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	3058.6	Semi standard non polar	33892256
Sepiapterin,3TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)=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	3051.7	Standard non polar	33892256
Sepiapterin,3TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)=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	4022.9	Standard polar	33892256
Sepiapterin,3TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)=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	2894.5	Semi standard non polar	33892256
Sepiapterin,3TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)=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	3082.8	Standard non polar	33892256
Sepiapterin,3TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)=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	3907.1	Standard polar	33892256
Sepiapterin,3TBDMS,isomer #4	C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)C1=NC2=C(NC1)N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=NC2=O	2987.2	Semi standard non polar	33892256
Sepiapterin,3TBDMS,isomer #4	C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)C1=NC2=C(NC1)N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=NC2=O	3227.2	Standard non polar	33892256
Sepiapterin,3TBDMS,isomer #4	C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)C1=NC2=C(NC1)N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=NC2=O	4276.1	Standard polar	33892256
Sepiapterin,3TBDMS,isomer #5	C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)C1=NC2=C(NC1)[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O	2927.2	Semi standard non polar	33892256
Sepiapterin,3TBDMS,isomer #5	C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)C1=NC2=C(NC1)[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O	3267.7	Standard non polar	33892256
Sepiapterin,3TBDMS,isomer #5	C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)C1=NC2=C(NC1)[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O	4385.0	Standard polar	33892256
Sepiapterin,3TBDMS,isomer #6	C[C@H](O[Si](C)(C)C(C)(C)C)C(=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	2871.3	Semi standard non polar	33892256
Sepiapterin,3TBDMS,isomer #6	C[C@H](O[Si](C)(C)C(C)(C)C)C(=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	3230.2	Standard non polar	33892256
Sepiapterin,3TBDMS,isomer #6	C[C@H](O[Si](C)(C)C(C)(C)C)C(=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	4312.8	Standard polar	33892256
Sepiapterin,3TBDMS,isomer #7	C[C@H](O[Si](C)(C)C(C)(C)C)C(=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	2915.4	Semi standard non polar	33892256
Sepiapterin,3TBDMS,isomer #7	C[C@H](O[Si](C)(C)C(C)(C)C)C(=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	3124.3	Standard non polar	33892256
Sepiapterin,3TBDMS,isomer #7	C[C@H](O[Si](C)(C)C(C)(C)C)C(=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	3901.9	Standard polar	33892256
Sepiapterin,3TBDMS,isomer #8	CC(O)=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	3069.1	Semi standard non polar	33892256
Sepiapterin,3TBDMS,isomer #8	CC(O)=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	3146.4	Standard non polar	33892256
Sepiapterin,3TBDMS,isomer #8	CC(O)=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	4282.4	Standard polar	33892256
Sepiapterin,3TBDMS,isomer #9	CC(O)=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	3009.5	Semi standard non polar	33892256
Sepiapterin,3TBDMS,isomer #9	CC(O)=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	3200.9	Standard non polar	33892256
Sepiapterin,3TBDMS,isomer #9	CC(O)=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	4379.1	Standard polar	33892256
Sepiapterin,4TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=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	3251.9	Semi standard non polar	33892256
Sepiapterin,4TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=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	3266.0	Standard non polar	33892256
Sepiapterin,4TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=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	4110.3	Standard polar	33892256
Sepiapterin,4TBDMS,isomer #10	CC(O)=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	3134.4	Semi standard non polar	33892256
Sepiapterin,4TBDMS,isomer #10	CC(O)=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	3401.5	Standard non polar	33892256
Sepiapterin,4TBDMS,isomer #10	CC(O)=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	3995.6	Standard polar	33892256
Sepiapterin,4TBDMS,isomer #11	C[C@H](O)C(=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	3122.0	Semi standard non polar	33892256
Sepiapterin,4TBDMS,isomer #11	C[C@H](O)C(=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	3412.1	Standard non polar	33892256
Sepiapterin,4TBDMS,isomer #11	C[C@H](O)C(=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	3792.1	Standard polar	33892256
Sepiapterin,4TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)=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	3168.3	Semi standard non polar	33892256
Sepiapterin,4TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)=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	3362.1	Standard non polar	33892256
Sepiapterin,4TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)=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	4185.9	Standard polar	33892256
Sepiapterin,4TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)=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	3128.9	Semi standard non polar	33892256
Sepiapterin,4TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)=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	3354.6	Standard non polar	33892256
Sepiapterin,4TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)=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	4145.0	Standard polar	33892256
Sepiapterin,4TBDMS,isomer #4	CC(O[Si](C)(C)C(C)(C)C)=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	3189.4	Semi standard non polar	33892256
Sepiapterin,4TBDMS,isomer #4	CC(O[Si](C)(C)C(C)(C)C)=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	3275.8	Standard non polar	33892256
Sepiapterin,4TBDMS,isomer #4	CC(O[Si](C)(C)C(C)(C)C)=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	3840.2	Standard polar	33892256
Sepiapterin,4TBDMS,isomer #5	C[C@H](O[Si](C)(C)C(C)(C)C)C(=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	3173.2	Semi standard non polar	33892256
Sepiapterin,4TBDMS,isomer #5	C[C@H](O[Si](C)(C)C(C)(C)C)C(=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	3417.6	Standard non polar	33892256
Sepiapterin,4TBDMS,isomer #5	C[C@H](O[Si](C)(C)C(C)(C)C)C(=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	3992.1	Standard polar	33892256
Sepiapterin,4TBDMS,isomer #6	C[C@H](O[Si](C)(C)C(C)(C)C)C(=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	3124.9	Semi standard non polar	33892256
Sepiapterin,4TBDMS,isomer #6	C[C@H](O[Si](C)(C)C(C)(C)C)C(=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	3415.4	Standard non polar	33892256
Sepiapterin,4TBDMS,isomer #6	C[C@H](O[Si](C)(C)C(C)(C)C)C(=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	3909.0	Standard polar	33892256
Sepiapterin,4TBDMS,isomer #7	C[C@H](O[Si](C)(C)C(C)(C)C)C(=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	3070.2	Semi standard non polar	33892256
Sepiapterin,4TBDMS,isomer #7	C[C@H](O[Si](C)(C)C(C)(C)C)C(=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	3403.9	Standard non polar	33892256
Sepiapterin,4TBDMS,isomer #7	C[C@H](O[Si](C)(C)C(C)(C)C)C(=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	3995.8	Standard polar	33892256
Sepiapterin,4TBDMS,isomer #8	CC(O)=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	3237.8	Semi standard non polar	33892256
Sepiapterin,4TBDMS,isomer #8	CC(O)=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	3343.6	Standard non polar	33892256
Sepiapterin,4TBDMS,isomer #8	CC(O)=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	3987.1	Standard polar	33892256
Sepiapterin,4TBDMS,isomer #9	CC(O)=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	3195.2	Semi standard non polar	33892256
Sepiapterin,4TBDMS,isomer #9	CC(O)=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	3363.6	Standard non polar	33892256
Sepiapterin,4TBDMS,isomer #9	CC(O)=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	3917.7	Standard polar	33892256
Sepiapterin,5TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=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	3422.1	Semi standard non polar	33892256
Sepiapterin,5TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=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	3478.8	Standard non polar	33892256
Sepiapterin,5TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=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	3889.7	Standard polar	33892256
Sepiapterin,5TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)=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	3373.7	Semi standard non polar	33892256
Sepiapterin,5TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)=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	3506.5	Standard non polar	33892256
Sepiapterin,5TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)=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	3827.5	Standard polar	33892256
Sepiapterin,5TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)=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	3321.8	Semi standard non polar	33892256
Sepiapterin,5TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)=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	3583.9	Standard non polar	33892256
Sepiapterin,5TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)=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	3889.3	Standard polar	33892256
Sepiapterin,5TBDMS,isomer #4	C[C@H](O[Si](C)(C)C(C)(C)C)C(=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	3341.8	Semi standard non polar	33892256
Sepiapterin,5TBDMS,isomer #4	C[C@H](O[Si](C)(C)C(C)(C)C)C(=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	3597.1	Standard non polar	33892256
Sepiapterin,5TBDMS,isomer #4	C[C@H](O[Si](C)(C)C(C)(C)C)C(=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	3703.6	Standard polar	33892256
Sepiapterin,5TBDMS,isomer #5	CC(O)=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	3389.8	Semi standard non polar	33892256
Sepiapterin,5TBDMS,isomer #5	CC(O)=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	3591.5	Standard non polar	33892256
Sepiapterin,5TBDMS,isomer #5	CC(O)=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	3714.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Sepiapterin GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-5910000000-428f8e46f66f7bfd3119	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sepiapterin GC-MS (1 TMS) - 70eV, Positive	splash10-000j-6590000000-f5711e35dabd2148a990	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sepiapterin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sepiapterin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sepiapterin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sepiapterin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sepiapterin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sepiapterin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sepiapterin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sepiapterin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sepiapterin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sepiapterin GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sepiapterin GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sepiapterin Quattro_QQQ 10V, Positive-QTOF (Annotated)	splash10-00ko-0950000000-2cf5caf622d639c89359	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sepiapterin Quattro_QQQ 25V, Positive-QTOF (Annotated)	splash10-0297-2900000000-f9fe1627a36e71b61db6	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sepiapterin Quattro_QQQ 40V, Positive-QTOF (Annotated)	splash10-00di-3900000000-82cabe6461c502831c78	2012-07-24	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sepiapterin 10V, Positive-QTOF	splash10-0079-0090000000-1e9c5af672b8662896af	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sepiapterin 20V, Positive-QTOF	splash10-03di-0940000000-1e5701cfd0eed57e783e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sepiapterin 40V, Positive-QTOF	splash10-03k9-2910000000-3e376e485f9ccca285f4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sepiapterin 10V, Negative-QTOF	splash10-000i-0290000000-9eff7a7965f178fa7e5e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sepiapterin 20V, Negative-QTOF	splash10-0006-1920000000-a634b611cb12a5f44b6b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sepiapterin 40V, Negative-QTOF	splash10-006x-9200000000-ddd484b0e0f2ed7d6cd7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sepiapterin 10V, Positive-QTOF	splash10-000i-0090000000-f2b1b9dcb9b57fb43f71	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sepiapterin 20V, Positive-QTOF	splash10-00ri-0490000000-28ee82ba7ca76d1a742b	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sepiapterin 40V, Positive-QTOF	splash10-0f6t-4900000000-741cb1d476965a4e887f	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sepiapterin 10V, Negative-QTOF	splash10-000l-0970000000-ade13f4ae6be4ca0759d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sepiapterin 20V, Negative-QTOF	splash10-01ox-0900000000-1fc5e869af92f5737ea4	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sepiapterin 40V, Negative-QTOF	splash10-0006-9500000000-d928f0c83deb69c4394c	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Experimental 1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO, experimental)	2021-10-10	Wishart Lab	View Spectrum
Experimental 1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO, experimental)	2021-10-10	Wishart Lab	View Spectrum
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, 100%_DMSO, experimental)	2012-12-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm (predicted from logP)

Biospecimen Locations

Cerebrospinal Fluid (CSF)

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Pterine Biosynthesis
Dopa-responsive dystonia		Not Available
Hyperphenylalaniemia due to guanosine triphosphate cyclohydrolase deficiency		Not Available
Hyperphenylalaninemia due to 6-pyruvoyltetrahydropterin synthase deficiency (ptps)		Not Available
Hyperphenylalaninemia due to dhpr-deficiency		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Cerebrospinal Fluid (CSF)	Detected and Quantified	0.0005 (0.0-0.001) uM	Adult (>18 years old)	Both	Normal	11855937	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	<0.0005 uM	Children (1-13 years old)	Male	Normal	18502672	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Cerebrospinal Fluid (CSF)	Detected and Quantified	0.0083 (0.0056-0.011) uM	Adult (>18 years old)	Both	Sepiapterin Reductase Deficiency	11855937	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	0.01375 (0.0075-0.02) uM	Children (1-13 years old)	Male	sepiapterin reductase deficiency	18502672	details

Associated Disorders and Diseases

Disease References

Sepiapterin reductase deficiency

Zorzi G, Redweik U, Trippe H, Penzien JM, Thony B, Blau N: Detection of sepiapterin in CSF of patients with sepiapterin reductase deficiency. Mol Genet Metab. 2002 Feb;75(2):174-7. [PubMed:11855937 ]
Verbeek MM, Willemsen MA, Wevers RA, Lagerwerf AJ, Abeling NG, Blau N, Thony B, Vargiami E, Zafeiriou DI: Two Greek siblings with sepiapterin reductase deficiency. Mol Genet Metab. 2008 Aug;94(4):403-9. doi: 10.1016/j.ymgme.2008.04.003. Epub 2008 May 27. [PubMed:18502672 ]

Associated OMIM IDs

182125 (Sepiapterin reductase deficiency)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021914

KNApSAcK ID

Not Available

Chemspider ID

58746

KEGG Compound ID

C00835

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Sepiapterin

METLIN ID

5244

PubChem Compound

65253

PDB ID

Not Available

ChEBI ID

804632

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

MDB00000116

Good Scents ID

Not Available

References

Synthesis Reference

Pfleiderer, Wolfgang. Synthesis and absolute configuration of sepiapterin. Chem. Biol. Pteridines, Proc. Int. Symp., 5th (1975), 941-9.

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Zorzi G, Redweik U, Trippe H, Penzien JM, Thony B, Blau N: Detection of sepiapterin in CSF of patients with sepiapterin reductase deficiency. Mol Genet Metab. 2002 Feb;75(2):174-7. [PubMed:11855937 ]

Enzymes

Enzyme Details

1. Sepiapterin reductase

General function:: Involved in oxidoreductase activity
Specific function:: Catalyzes the final one or two reductions in tetra-hydrobiopterin biosynthesis to form 5,6,7,8-tetrahydrobiopterin.
Gene Name:: SPR
Uniprot ID:: P35270
Molecular weight:: 28048.13

Reactions

Dihydrobiopterin + NADP → Sepiapterin + NADPH	details

Enzyme Details

2. 14-3-3 protein zeta/delta

General function:: Involved in protein domain specific binding
Specific function:: Adapter protein implicated in the regulation of a large spectrum of both general and specialized signaling pathway. Binds to a large number of partners, usually by recognition of a phosphoserine or phosphothreonine motif. Binding generally results in the modulation of the activity of the binding partner
Gene Name:: YWHAZ
Uniprot ID:: P63104
Molecular weight:: 27744.8

Enzyme Details

3. 14-3-3 protein beta/alpha

General function:: Involved in protein domain specific binding
Specific function:: Adapter protein implicated in the regulation of a large spectrum of both general and specialized signaling pathway. Binds to a large number of partners, usually by recognition of a phosphoserine or phosphothreonine motif. Binding generally results in the modulation of the activity of the binding partner. Negative regulator of osteogenesis
Gene Name:: YWHAB
Uniprot ID:: P31946
Molecular weight:: 28082.2

Enzyme Details

4. 14-3-3 protein gamma

General function:: Involved in protein domain specific binding
Specific function:: Adapter protein implicated in the regulation of a large spectrum of both general and specialized signaling pathway. Binds to a large number of partners, usually by recognition of a phosphoserine or phosphothreonine motif. Binding generally results in the modulation of the activity of the binding partner
Gene Name:: YWHAG
Uniprot ID:: P61981
Molecular weight:: 28302.3

Showing metabocard for Sepiapterin (HMDB0000238)

MOL for HMDB0000238 (Sepiapterin)

3D MOL for HMDB0000238 (Sepiapterin)

3D SDF for HMDB0000238 (Sepiapterin)

3D-SDF for HMDB0000238 (Sepiapterin)

PDB for HMDB0000238 (Sepiapterin)

3D PDB for HMDB0000238 (Sepiapterin)

SMILES for HMDB0000238 (Sepiapterin)

INCHI for HMDB0000238 (Sepiapterin)

Structure for HMDB0000238 (Sepiapterin)

3D Structure for HMDB0000238 (Sepiapterin)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions