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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

2021-09-14 15:40:12 UTC

HMDB ID

HMDB0000817

Secondary Accession Numbers

HMDB00817

Metabolite Identification

Common Name

Orinapterin

Description

Orinapterin, also known as ciliapterin or L-dictyopterin, belongs to the class of organic compounds known as biopterins and derivatives. These are coenzymes containing a 2-amino-pteridine-4-one derivative. They are mainly synthesized in several parts of the body, including the pineal gland. Orinapterin 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 orinapterin a potential biomarker for the consumption of these foods. Orinapterin is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Orinapterin.

Structure

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

Orinapterin.mol
  Mrv1652305231920422D          

 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  1  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
    1.6500    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.0000    0.0000 O   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
   -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  2  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
 13 15  1  6  0  0  0
 12 16  1  1  0  0  0
  7 12  1  0  0  0  0
  2 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000817

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/t3-,6+/m0/s1

> <INCHI_KEY>
LHQIJBMDNUYRAM-BBIVZNJYSA-N

> <FORMULA>
C9H11N5O3

> <MOLECULAR_WEIGHT>
237.2153

> <EXACT_MASS>
237.086189243

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
22.409123441993728

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-6-[(1S,2S)-1,2-dihydroxypropyl]-1,4-dihydropteridin-4-one

> <ALOGPS_LOGP>
-0.87

> <JCHEM_LOGP>
-1.1878131399999998

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.558885553716795

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.598080448264041

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4389060628136683

> <JCHEM_POLAR_SURFACE_AREA>
133.72000000000003

> <JCHEM_REFRACTIVITY>
58.1331

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-6-[(1S,2S)-1,2-dihydroxypropyl]-1H-pteridin-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Orinapterin.mol                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-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       3.080   1.334   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.390   0.000   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       3.850  -2.667   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   16    7                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   12                                                            
CONECT   17    2                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0000817
HETATM    1  C1  UNL     1       2.529   1.307  -0.386  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.944   0.150   0.511  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.331   0.037   0.493  1.00  0.00           O  
HETATM    4  C3  UNL     1       2.316  -1.114  -0.034  1.00  0.00           C  
HETATM    5  O2  UNL     1       2.730  -2.165   0.786  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.842  -0.991  -0.028  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.004  -2.090  -0.145  1.00  0.00           C  
HETATM    8  N1  UNL     1      -1.330  -1.915  -0.134  1.00  0.00           N  
HETATM    9  C6  UNL     1      -1.856  -0.671  -0.008  1.00  0.00           C  
HETATM   10  N2  UNL     1      -3.186  -0.461   0.007  1.00  0.00           N  
HETATM   11  C7  UNL     1      -3.719   0.777   0.132  1.00  0.00           C  
HETATM   12  N3  UNL     1      -5.148   0.931   0.141  1.00  0.00           N  
HETATM   13  N4  UNL     1      -2.881   1.806   0.242  1.00  0.00           N  
HETATM   14  C8  UNL     1      -1.555   1.691   0.236  1.00  0.00           C  
HETATM   15  O3  UNL     1      -0.786   2.672   0.341  1.00  0.00           O  
HETATM   16  C9  UNL     1      -1.023   0.420   0.108  1.00  0.00           C  
HETATM   17  N5  UNL     1       0.303   0.227   0.094  1.00  0.00           N  
HETATM   18  H1  UNL     1       1.878   2.011   0.144  1.00  0.00           H  
HETATM   19  H2  UNL     1       2.068   0.939  -1.335  1.00  0.00           H  
HETATM   20  H3  UNL     1       3.432   1.879  -0.703  1.00  0.00           H  
HETATM   21  H4  UNL     1       2.600   0.302   1.542  1.00  0.00           H  
HETATM   22  H5  UNL     1       4.688   0.951   0.275  1.00  0.00           H  
HETATM   23  H6  UNL     1       2.707  -1.262  -1.060  1.00  0.00           H  
HETATM   24  H7  UNL     1       2.778  -3.024   0.308  1.00  0.00           H  
HETATM   25  H8  UNL     1       0.463  -3.067  -0.244  1.00  0.00           H  
HETATM   26  H9  UNL     1      -3.833  -1.294  -0.082  1.00  0.00           H  
HETATM   27  H10 UNL     1      -5.727   0.232  -0.374  1.00  0.00           H  
HETATM   28  H11 UNL     1      -5.565   1.723   0.653  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    4   21
CONECT    3   22
CONECT    4    5    6   23
CONECT    5   24
CONECT    6    7    7   17
CONECT    7    8   25
CONECT    8    9    9
CONECT    9   10   16
CONECT   10   11   26
CONECT   11   12   13   13
CONECT   12   27   28
CONECT   13   14
CONECT   14   15   15   16
CONECT   16   17   17
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
6-(L-Threo-1,2-dihydroxypropyl)-pterin	ChEBI
Ciliapterin	ChEBI
L-Dictyopterin	HMDB
L-Threo-1-(2-amino-4-hydroxy-6-pteridinyl)-1,2-propanediol	HMDB
L-Threo-biopterin	HMDB
[S-(R,r)]-2-amino-6-(1,2-dihydroxypropyl)-4(1H)-pteridinone	HMDB
2-Amino-6-(1,2-dihydroxypropyl)-4(1H)-pteridinone	HMDB
Dictyopterin	HMDB
Biopterin	HMDB

Chemical Formula

C₉H₁₁N₅O₃

Average Molecular Weight

237.2153

Monoisotopic Molecular Weight

237.086189243

IUPAC Name

2-amino-6-[(1S,2S)-1,2-dihydroxypropyl]-1,4-dihydropteridin-4-one

Traditional Name

2-amino-6-[(1S,2S)-1,2-dihydroxypropyl]-1H-pteridin-4-one

CAS Registry Number

13039-82-2

SMILES

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

InChI Identifier

InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/t3-,6+/m0/s1

InChI Key

LHQIJBMDNUYRAM-BBIVZNJYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biopterins and derivatives. These are coenzymes containing a 2-amino-pteridine-4-one derivative. They are mainly synthesized in several parts of the body, including the pineal gland.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pteridines and derivatives

Sub Class

Pterins and derivatives

Direct Parent

Biopterins and derivatives

Alternative Parents

Substituents

Biopterin
Aminopyrimidine
Pyrimidone
Pyrazine
Pyrimidine
Heteroaromatic compound
Vinylogous amide
1,2-diol
Secondary alcohol
Azacycle
Organic oxygen compound
Alcohol
Aromatic alcohol
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxide
Amine
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

biopterins (CHEBI:74688 )

Ontology

Not Available

Endogenous (HMDB: HMDB0000817)

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

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)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.06 g/L	ALOGPS
logP	-0.87	ALOGPS
logP	-1.2	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	7.6	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.72 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	58.13 m³·mol⁻¹	ChemAxon
Polarizability	22.41 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]+	155.358	31661259
DarkChem	[M-H]-	155.551	31661259
AllCCS	[M+H]+	153.051	32859911
AllCCS	[M-H]-	152.171	32859911
DeepCCS	[M+H]+	158.397	30932474
DeepCCS	[M-H]-	156.006	30932474
DeepCCS	[M-2H]-	189.212	30932474
DeepCCS	[M+Na]+	164.458	30932474
AllCCS	[M+H]+	153.1	32859911
AllCCS	[M+H-H2O]+	149.3	32859911
AllCCS	[M+NH4]+	156.6	32859911
AllCCS	[M+Na]+	157.6	32859911
AllCCS	[M-H]-	152.2	32859911
AllCCS	[M+Na-2H]-	152.1	32859911
AllCCS	[M+HCOO]-	152.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Orinapterin	C[C@H](O)[C@@H](O)C1=NC2=C(NC(N)=NC2=O)N=C1	3327.8	Standard polar	33892256
Orinapterin	C[C@H](O)[C@@H](O)C1=NC2=C(NC(N)=NC2=O)N=C1	2370.8	Standard non polar	33892256
Orinapterin	C[C@H](O)[C@@H](O)C1=NC2=C(NC(N)=NC2=O)N=C1	2796.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Orinapterin,1TMS,isomer #1	C[C@H](O[Si](C)(C)C)[C@@H](O)C1=CN=C2[NH]C(N)=NC(=O)C2=N1	2397.2	Semi standard non polar	33892256
Orinapterin,1TMS,isomer #2	C[C@H](O)[C@@H](O[Si](C)(C)C)C1=CN=C2[NH]C(N)=NC(=O)C2=N1	2411.2	Semi standard non polar	33892256
Orinapterin,1TMS,isomer #3	C[C@H](O)[C@@H](O)C1=CN=C2[NH]C(N[Si](C)(C)C)=NC(=O)C2=N1	2423.5	Semi standard non polar	33892256
Orinapterin,1TMS,isomer #4	C[C@H](O)[C@@H](O)C1=CN=C2C(=N1)C(=O)N=C(N)N2[Si](C)(C)C	2337.6	Semi standard non polar	33892256
Orinapterin,2TMS,isomer #1	C[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1=CN=C2[NH]C(N)=NC(=O)C2=N1	2368.0	Semi standard non polar	33892256
Orinapterin,2TMS,isomer #2	C[C@H](O[Si](C)(C)C)[C@@H](O)C1=CN=C2[NH]C(N[Si](C)(C)C)=NC(=O)C2=N1	2295.9	Semi standard non polar	33892256
Orinapterin,2TMS,isomer #3	C[C@H](O[Si](C)(C)C)[C@@H](O)C1=CN=C2C(=N1)C(=O)N=C(N)N2[Si](C)(C)C	2310.3	Semi standard non polar	33892256
Orinapterin,2TMS,isomer #4	C[C@H](O)[C@@H](O[Si](C)(C)C)C1=CN=C2[NH]C(N[Si](C)(C)C)=NC(=O)C2=N1	2290.7	Semi standard non polar	33892256
Orinapterin,2TMS,isomer #5	C[C@H](O)[C@@H](O[Si](C)(C)C)C1=CN=C2C(=N1)C(=O)N=C(N)N2[Si](C)(C)C	2327.7	Semi standard non polar	33892256
Orinapterin,2TMS,isomer #6	C[C@H](O)[C@@H](O)C1=CN=C2C(=N1)C(=O)N=C(N[Si](C)(C)C)N2[Si](C)(C)C	2322.7	Semi standard non polar	33892256
Orinapterin,2TMS,isomer #7	C[C@H](O)[C@@H](O)C1=CN=C2[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N1	2337.7	Semi standard non polar	33892256
Orinapterin,3TMS,isomer #1	C[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1=CN=C2[NH]C(N[Si](C)(C)C)=NC(=O)C2=N1	2325.5	Semi standard non polar	33892256
Orinapterin,3TMS,isomer #1	C[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1=CN=C2[NH]C(N[Si](C)(C)C)=NC(=O)C2=N1	2500.7	Standard non polar	33892256
Orinapterin,3TMS,isomer #1	C[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1=CN=C2[NH]C(N[Si](C)(C)C)=NC(=O)C2=N1	3563.3	Standard polar	33892256
Orinapterin,3TMS,isomer #2	C[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1=CN=C2C(=N1)C(=O)N=C(N)N2[Si](C)(C)C	2360.7	Semi standard non polar	33892256
Orinapterin,3TMS,isomer #2	C[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1=CN=C2C(=N1)C(=O)N=C(N)N2[Si](C)(C)C	2452.6	Standard non polar	33892256
Orinapterin,3TMS,isomer #2	C[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1=CN=C2C(=N1)C(=O)N=C(N)N2[Si](C)(C)C	3616.2	Standard polar	33892256
Orinapterin,3TMS,isomer #3	C[C@H](O[Si](C)(C)C)[C@@H](O)C1=CN=C2C(=N1)C(=O)N=C(N[Si](C)(C)C)N2[Si](C)(C)C	2333.4	Semi standard non polar	33892256
Orinapterin,3TMS,isomer #3	C[C@H](O[Si](C)(C)C)[C@@H](O)C1=CN=C2C(=N1)C(=O)N=C(N[Si](C)(C)C)N2[Si](C)(C)C	2584.5	Standard non polar	33892256
Orinapterin,3TMS,isomer #3	C[C@H](O[Si](C)(C)C)[C@@H](O)C1=CN=C2C(=N1)C(=O)N=C(N[Si](C)(C)C)N2[Si](C)(C)C	3507.7	Standard polar	33892256
Orinapterin,3TMS,isomer #4	C[C@H](O[Si](C)(C)C)[C@@H](O)C1=CN=C2[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N1	2279.1	Semi standard non polar	33892256
Orinapterin,3TMS,isomer #4	C[C@H](O[Si](C)(C)C)[C@@H](O)C1=CN=C2[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N1	2642.4	Standard non polar	33892256
Orinapterin,3TMS,isomer #4	C[C@H](O[Si](C)(C)C)[C@@H](O)C1=CN=C2[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N1	3462.4	Standard polar	33892256
Orinapterin,3TMS,isomer #5	C[C@H](O)[C@@H](O[Si](C)(C)C)C1=CN=C2C(=N1)C(=O)N=C(N[Si](C)(C)C)N2[Si](C)(C)C	2348.8	Semi standard non polar	33892256
Orinapterin,3TMS,isomer #5	C[C@H](O)[C@@H](O[Si](C)(C)C)C1=CN=C2C(=N1)C(=O)N=C(N[Si](C)(C)C)N2[Si](C)(C)C	2591.3	Standard non polar	33892256
Orinapterin,3TMS,isomer #5	C[C@H](O)[C@@H](O[Si](C)(C)C)C1=CN=C2C(=N1)C(=O)N=C(N[Si](C)(C)C)N2[Si](C)(C)C	3508.8	Standard polar	33892256
Orinapterin,3TMS,isomer #6	C[C@H](O)[C@@H](O[Si](C)(C)C)C1=CN=C2[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N1	2280.2	Semi standard non polar	33892256
Orinapterin,3TMS,isomer #6	C[C@H](O)[C@@H](O[Si](C)(C)C)C1=CN=C2[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N1	2651.6	Standard non polar	33892256
Orinapterin,3TMS,isomer #6	C[C@H](O)[C@@H](O[Si](C)(C)C)C1=CN=C2[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N1	3476.3	Standard polar	33892256
Orinapterin,3TMS,isomer #7	C[C@H](O)[C@@H](O)C1=CN=C2C(=N1)C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N2[Si](C)(C)C	2363.7	Semi standard non polar	33892256
Orinapterin,3TMS,isomer #7	C[C@H](O)[C@@H](O)C1=CN=C2C(=N1)C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N2[Si](C)(C)C	2720.4	Standard non polar	33892256
Orinapterin,3TMS,isomer #7	C[C@H](O)[C@@H](O)C1=CN=C2C(=N1)C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N2[Si](C)(C)C	3484.5	Standard polar	33892256
Orinapterin,4TMS,isomer #1	C[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1=CN=C2C(=N1)C(=O)N=C(N[Si](C)(C)C)N2[Si](C)(C)C	2417.7	Semi standard non polar	33892256
Orinapterin,4TMS,isomer #1	C[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1=CN=C2C(=N1)C(=O)N=C(N[Si](C)(C)C)N2[Si](C)(C)C	2529.2	Standard non polar	33892256
Orinapterin,4TMS,isomer #1	C[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1=CN=C2C(=N1)C(=O)N=C(N[Si](C)(C)C)N2[Si](C)(C)C	3215.6	Standard polar	33892256
Orinapterin,4TMS,isomer #2	C[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1=CN=C2[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N1	2388.1	Semi standard non polar	33892256
Orinapterin,4TMS,isomer #2	C[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1=CN=C2[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N1	2599.7	Standard non polar	33892256
Orinapterin,4TMS,isomer #2	C[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1=CN=C2[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N1	3198.8	Standard polar	33892256
Orinapterin,4TMS,isomer #3	C[C@H](O[Si](C)(C)C)[C@@H](O)C1=CN=C2C(=N1)C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N2[Si](C)(C)C	2405.9	Semi standard non polar	33892256
Orinapterin,4TMS,isomer #3	C[C@H](O[Si](C)(C)C)[C@@H](O)C1=CN=C2C(=N1)C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N2[Si](C)(C)C	2671.3	Standard non polar	33892256
Orinapterin,4TMS,isomer #3	C[C@H](O[Si](C)(C)C)[C@@H](O)C1=CN=C2C(=N1)C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N2[Si](C)(C)C	3158.5	Standard polar	33892256
Orinapterin,4TMS,isomer #4	C[C@H](O)[C@@H](O[Si](C)(C)C)C1=CN=C2C(=N1)C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N2[Si](C)(C)C	2437.0	Semi standard non polar	33892256
Orinapterin,4TMS,isomer #4	C[C@H](O)[C@@H](O[Si](C)(C)C)C1=CN=C2C(=N1)C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N2[Si](C)(C)C	2680.7	Standard non polar	33892256
Orinapterin,4TMS,isomer #4	C[C@H](O)[C@@H](O[Si](C)(C)C)C1=CN=C2C(=N1)C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N2[Si](C)(C)C	3140.0	Standard polar	33892256
Orinapterin,5TMS,isomer #1	C[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1=CN=C2C(=N1)C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N2[Si](C)(C)C	2524.8	Semi standard non polar	33892256
Orinapterin,5TMS,isomer #1	C[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1=CN=C2C(=N1)C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N2[Si](C)(C)C	2647.5	Standard non polar	33892256
Orinapterin,5TMS,isomer #1	C[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1=CN=C2C(=N1)C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N2[Si](C)(C)C	2928.7	Standard polar	33892256
Orinapterin,1TBDMS,isomer #1	C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C1=CN=C2[NH]C(N)=NC(=O)C2=N1	2614.8	Semi standard non polar	33892256
Orinapterin,1TBDMS,isomer #2	C[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C1=CN=C2[NH]C(N)=NC(=O)C2=N1	2640.6	Semi standard non polar	33892256
Orinapterin,1TBDMS,isomer #3	C[C@H](O)[C@@H](O)C1=CN=C2[NH]C(N[Si](C)(C)C(C)(C)C)=NC(=O)C2=N1	2595.9	Semi standard non polar	33892256
Orinapterin,1TBDMS,isomer #4	C[C@H](O)[C@@H](O)C1=CN=C2C(=N1)C(=O)N=C(N)N2[Si](C)(C)C(C)(C)C	2594.6	Semi standard non polar	33892256
Orinapterin,2TBDMS,isomer #1	C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C1=CN=C2[NH]C(N)=NC(=O)C2=N1	2774.7	Semi standard non polar	33892256
Orinapterin,2TBDMS,isomer #2	C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C1=CN=C2[NH]C(N[Si](C)(C)C(C)(C)C)=NC(=O)C2=N1	2678.3	Semi standard non polar	33892256
Orinapterin,2TBDMS,isomer #3	C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C1=CN=C2C(=N1)C(=O)N=C(N)N2[Si](C)(C)C(C)(C)C	2736.1	Semi standard non polar	33892256
Orinapterin,2TBDMS,isomer #4	C[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C1=CN=C2[NH]C(N[Si](C)(C)C(C)(C)C)=NC(=O)C2=N1	2692.0	Semi standard non polar	33892256
Orinapterin,2TBDMS,isomer #5	C[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C1=CN=C2C(=N1)C(=O)N=C(N)N2[Si](C)(C)C(C)(C)C	2768.6	Semi standard non polar	33892256
Orinapterin,2TBDMS,isomer #6	C[C@H](O)[C@@H](O)C1=CN=C2C(=N1)C(=O)N=C(N[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C	2754.0	Semi standard non polar	33892256
Orinapterin,2TBDMS,isomer #7	C[C@H](O)[C@@H](O)C1=CN=C2[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2=N1	2706.8	Semi standard non polar	33892256
Orinapterin,3TBDMS,isomer #1	C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C1=CN=C2[NH]C(N[Si](C)(C)C(C)(C)C)=NC(=O)C2=N1	2902.8	Semi standard non polar	33892256
Orinapterin,3TBDMS,isomer #1	C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C1=CN=C2[NH]C(N[Si](C)(C)C(C)(C)C)=NC(=O)C2=N1	3099.8	Standard non polar	33892256
Orinapterin,3TBDMS,isomer #1	C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C1=CN=C2[NH]C(N[Si](C)(C)C(C)(C)C)=NC(=O)C2=N1	3649.4	Standard polar	33892256
Orinapterin,3TBDMS,isomer #2	C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C1=CN=C2C(=N1)C(=O)N=C(N)N2[Si](C)(C)C(C)(C)C	2951.4	Semi standard non polar	33892256
Orinapterin,3TBDMS,isomer #2	C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C1=CN=C2C(=N1)C(=O)N=C(N)N2[Si](C)(C)C(C)(C)C	3060.0	Standard non polar	33892256
Orinapterin,3TBDMS,isomer #2	C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C1=CN=C2C(=N1)C(=O)N=C(N)N2[Si](C)(C)C(C)(C)C	3671.5	Standard polar	33892256
Orinapterin,3TBDMS,isomer #3	C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C1=CN=C2C(=N1)C(=O)N=C(N[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C	2900.2	Semi standard non polar	33892256
Orinapterin,3TBDMS,isomer #3	C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C1=CN=C2C(=N1)C(=O)N=C(N[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C	3133.5	Standard non polar	33892256
Orinapterin,3TBDMS,isomer #3	C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C1=CN=C2C(=N1)C(=O)N=C(N[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C	3562.5	Standard polar	33892256
Orinapterin,3TBDMS,isomer #4	C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C1=CN=C2[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2=N1	2845.0	Semi standard non polar	33892256
Orinapterin,3TBDMS,isomer #4	C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C1=CN=C2[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2=N1	3190.1	Standard non polar	33892256
Orinapterin,3TBDMS,isomer #4	C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C1=CN=C2[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2=N1	3541.7	Standard polar	33892256
Orinapterin,3TBDMS,isomer #5	C[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C1=CN=C2C(=N1)C(=O)N=C(N[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C	2940.4	Semi standard non polar	33892256
Orinapterin,3TBDMS,isomer #5	C[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C1=CN=C2C(=N1)C(=O)N=C(N[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C	3151.9	Standard non polar	33892256
Orinapterin,3TBDMS,isomer #5	C[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C1=CN=C2C(=N1)C(=O)N=C(N[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C	3552.0	Standard polar	33892256
Orinapterin,3TBDMS,isomer #6	C[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C1=CN=C2[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2=N1	2871.1	Semi standard non polar	33892256
Orinapterin,3TBDMS,isomer #6	C[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C1=CN=C2[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2=N1	3204.3	Standard non polar	33892256
Orinapterin,3TBDMS,isomer #6	C[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C1=CN=C2[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2=N1	3547.0	Standard polar	33892256
Orinapterin,3TBDMS,isomer #7	C[C@H](O)[C@@H](O)C1=CN=C2C(=N1)C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C	2934.1	Semi standard non polar	33892256
Orinapterin,3TBDMS,isomer #7	C[C@H](O)[C@@H](O)C1=CN=C2C(=N1)C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C	3222.5	Standard non polar	33892256
Orinapterin,3TBDMS,isomer #7	C[C@H](O)[C@@H](O)C1=CN=C2C(=N1)C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C	3515.0	Standard polar	33892256
Orinapterin,4TBDMS,isomer #1	C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C1=CN=C2C(=N1)C(=O)N=C(N[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C	3135.2	Semi standard non polar	33892256
Orinapterin,4TBDMS,isomer #1	C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C1=CN=C2C(=N1)C(=O)N=C(N[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C	3301.3	Standard non polar	33892256
Orinapterin,4TBDMS,isomer #1	C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C1=CN=C2C(=N1)C(=O)N=C(N[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C	3446.1	Standard polar	33892256
Orinapterin,4TBDMS,isomer #2	C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C1=CN=C2[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2=N1	3082.0	Semi standard non polar	33892256
Orinapterin,4TBDMS,isomer #2	C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C1=CN=C2[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2=N1	3364.3	Standard non polar	33892256
Orinapterin,4TBDMS,isomer #2	C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C1=CN=C2[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2=N1	3433.4	Standard polar	33892256
Orinapterin,4TBDMS,isomer #3	C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C1=CN=C2C(=N1)C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C	3091.5	Semi standard non polar	33892256
Orinapterin,4TBDMS,isomer #3	C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C1=CN=C2C(=N1)C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C	3381.6	Standard non polar	33892256
Orinapterin,4TBDMS,isomer #3	C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C1=CN=C2C(=N1)C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C	3401.7	Standard polar	33892256
Orinapterin,4TBDMS,isomer #4	C[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C1=CN=C2C(=N1)C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C	3140.3	Semi standard non polar	33892256
Orinapterin,4TBDMS,isomer #4	C[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C1=CN=C2C(=N1)C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C	3388.9	Standard non polar	33892256
Orinapterin,4TBDMS,isomer #4	C[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C1=CN=C2C(=N1)C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C	3377.9	Standard polar	33892256
Orinapterin,5TBDMS,isomer #1	C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C1=CN=C2C(=N1)C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C	3347.9	Semi standard non polar	33892256
Orinapterin,5TBDMS,isomer #1	C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C1=CN=C2C(=N1)C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C	3512.8	Standard non polar	33892256
Orinapterin,5TBDMS,isomer #1	C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C1=CN=C2C(=N1)C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C	3297.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Orinapterin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-3910000000-90aa51259ebfb8feb1f5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orinapterin GC-MS (2 TMS) - 70eV, Positive	splash10-00y0-6249000000-8abd6b6c3df399615e67	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orinapterin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orinapterin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orinapterin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orinapterin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orinapterin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orinapterin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orinapterin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orinapterin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orinapterin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orinapterin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orinapterin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orinapterin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orinapterin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orinapterin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orinapterin GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orinapterin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orinapterin GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orinapterin GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orinapterin GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orinapterin GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orinapterin GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orinapterin GC-MS (TBDMS_2_7) - 70eV, Positive	Not Available	2021-11-06	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 - Orinapterin 10V, Positive-QTOF	splash10-0079-0090000000-8aa892a20d8030a22d50	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Orinapterin 20V, Positive-QTOF	splash10-00dr-0190000000-55344345937d9883d783	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Orinapterin 40V, Positive-QTOF	splash10-0h91-1920000000-a6b8c5b9d802ce02b0c5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Orinapterin 10V, Negative-QTOF	splash10-000i-0290000000-f8e54aa1d030a0c8a29d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Orinapterin 20V, Negative-QTOF	splash10-0006-0940000000-c3bcfa7320d53b878000	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Orinapterin 40V, Negative-QTOF	splash10-0006-9800000000-3ab4f0aaf7f070e3ae28	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Orinapterin 10V, Negative-QTOF	splash10-0006-0900000000-116bf180daed77579f42	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Orinapterin 20V, Negative-QTOF	splash10-01vo-0900000000-4959cc954fed5eb5bcef	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Orinapterin 40V, Negative-QTOF	splash10-00r6-8900000000-788f7d36eed90b5bd4e9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Orinapterin 10V, Positive-QTOF	splash10-000i-0090000000-a54cebc66d04016357fb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Orinapterin 20V, Positive-QTOF	splash10-00dr-0290000000-393ad34707cb54497f9b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Orinapterin 40V, Positive-QTOF	splash10-0229-3900000000-e0704f92b3e3b313ff1d	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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

FDB022264

KNApSAcK ID

Not Available

Chemspider ID

13628150

KEGG Compound ID

Not Available

BioCyc ID

CPD-15311

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

5781

PubChem Compound

12646210

PDB ID

Not Available

ChEBI ID

74688

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Sugimoto, Takashi; Matsuura, Sadao. The convenient syntheses of biopterin and its three optical isomers. Bulletin of the Chemical Society of Japan (1975), 48(12), 3767-8.

Material Safety Data Sheet (MSDS)

Not Available

General References

Ogiwara S, Nagatsu T, Teradaira R, Fujita K, Sugimoto T: Diastereomers of neopterin and biopterin in human urine. Biol Chem Hoppe Seyler. 1992 Oct;373(10):1061-5. [PubMed:1329838 ]

Showing metabocard for Orinapterin (HMDB0000817)

MOL for HMDB0000817 (Orinapterin)

3D MOL for HMDB0000817 (Orinapterin)

3D SDF for HMDB0000817 (Orinapterin)

3D-SDF for HMDB0000817 (Orinapterin)

PDB for HMDB0000817 (Orinapterin)

3D PDB for HMDB0000817 (Orinapterin)

SMILES for HMDB0000817 (Orinapterin)

INCHI for HMDB0000817 (Orinapterin)

Structure for HMDB0000817 (Orinapterin)

3D Structure for HMDB0000817 (Orinapterin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra