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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-13 11:46:08 UTC

Update Date

2021-09-14 15:44:37 UTC

HMDB ID

HMDB0041887

Secondary Accession Numbers

HMDB41887

Metabolite Identification

Common Name

Endalin

Description

Endalin, also known as endoxin, belongs to the class of organic compounds known as pyrimidine 2',3'-dideoxyribonucleosides. Pyrimidine 2',3'-dideoxyribonucleosides are compounds consisting of a pyrimidine linked to a ribose which lacks a hydroxyl group at positions 2 and 3. Endalin 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 endalin a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Endalin.

Structure

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


  Mrv1652304062013062D          

 16 17  0  0  0  0            999 V2000
   -0.9097    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    4.7652    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    5.5902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    4.3527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841   -0.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    3.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  2  0  0  0  0
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13  3  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14  4  1  0  0  0  0
 15  9  1  0  0  0  0
 16  5  1  0  0  0  0
 16  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041887

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1CCC(O1)N1C=C(F)C(=N)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C9H12FN3O3/c10-6-3-13(9(15)12-8(6)11)7-2-1-5(4-14)16-7/h3,5,7,14H,1-2,4H2,(H2,11,12,15)

> <INCHI_KEY>
QBEIABZPRBJOFU-UHFFFAOYSA-N

> <FORMULA>
C9H12FN3O3

> <MOLECULAR_WEIGHT>
229.2083

> <EXACT_MASS>
229.08626947

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
21.054568564364082

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-fluoro-1-[5-(hydroxymethyl)oxolan-2-yl]-4-imino-1,4-dihydropyrimidin-2-ol

> <ALOGPS_LOGP>
-0.56

> <JCHEM_LOGP>
-0.010646085999999971

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.673336476427963

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.587375322908825

> <JCHEM_PKA_STRONGEST_BASIC>
0.29252341675964855

> <JCHEM_POLAR_SURFACE_AREA>
89.14000000000001

> <JCHEM_REFRACTIVITY>
63.8556

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-fluoro-1-[5-(hydroxymethyl)oxolan-2-yl]-4-iminopyrimidin-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0      -1.698   1.905   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.222   3.370   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.135   6.585   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.143   0.659   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.238   1.905   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.135   8.125   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.468   4.275   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.468   8.895   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.802   6.585   0.000  0.00  0.00           C+0
HETATM   10  F   UNK     0       0.199   8.895   0.000  0.00  0.00           F+0
HETATM   11  N   UNK     0      -2.468  10.435   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      -3.802   8.125   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0      -2.468   5.815   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0      -3.517  -0.748   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -5.136   5.815   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -3.714   3.370   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    7                                                       
CONECT    3    6   13                                                       
CONECT    4    5   14                                                       
CONECT    5    1    4   16                                                  
CONECT    6    3    8   10                                                  
CONECT    7    2   13   16                                                  
CONECT    8    6   11   12                                                  
CONECT    9   12   13   15                                                  
CONECT   10    6                                                            
CONECT   11    8                                                            
CONECT   12    8    9                                                       
CONECT   13    3    7    9                                                  
CONECT   14    4                                                            
CONECT   15    9                                                            
CONECT   16    5    7                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0249117
HETATM    1  N1  UNL     1       5.095   0.754   0.611  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.836   0.618   0.318  1.00  0.00           C  
HETATM    3  N2  UNL     1       3.007  -0.183   1.011  1.00  0.00           N  
HETATM    4  C2  UNL     1       1.705  -0.319   0.702  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.947  -1.163   1.474  1.00  0.00           O  
HETATM    6  N3  UNL     1       1.122   0.332  -0.323  1.00  0.00           N  
HETATM    7  C3  UNL     1      -0.285   0.172  -0.641  1.00  0.00           C  
HETATM    8  C4  UNL     1      -0.668  -1.237  -0.949  1.00  0.00           C  
HETATM    9  C5  UNL     1      -2.103  -1.297  -0.440  1.00  0.00           C  
HETATM   10  C6  UNL     1      -2.083  -0.238   0.630  1.00  0.00           C  
HETATM   11  C7  UNL     1      -3.459   0.407   0.797  1.00  0.00           C  
HETATM   12  O2  UNL     1      -3.872   1.044  -0.353  1.00  0.00           O  
HETATM   13  O3  UNL     1      -1.118   0.670   0.320  1.00  0.00           O  
HETATM   14  C8  UNL     1       1.935   1.140  -1.031  1.00  0.00           C  
HETATM   15  C9  UNL     1       3.275   1.302  -0.741  1.00  0.00           C  
HETATM   16  F1  UNL     1       4.079   2.116  -1.458  1.00  0.00           F  
HETATM   17  H1  UNL     1       5.478   0.218   1.419  1.00  0.00           H  
HETATM   18  H2  UNL     1       1.241  -2.124   1.661  1.00  0.00           H  
HETATM   19  H3  UNL     1      -0.470   0.770  -1.578  1.00  0.00           H  
HETATM   20  H4  UNL     1      -0.612  -1.433  -2.041  1.00  0.00           H  
HETATM   21  H5  UNL     1      -0.085  -2.005  -0.446  1.00  0.00           H  
HETATM   22  H6  UNL     1      -2.335  -2.269   0.031  1.00  0.00           H  
HETATM   23  H7  UNL     1      -2.824  -0.989  -1.213  1.00  0.00           H  
HETATM   24  H8  UNL     1      -1.842  -0.697   1.606  1.00  0.00           H  
HETATM   25  H9  UNL     1      -3.388   1.105   1.658  1.00  0.00           H  
HETATM   26  H10 UNL     1      -4.148  -0.417   1.088  1.00  0.00           H  
HETATM   27  H11 UNL     1      -3.916   2.044  -0.248  1.00  0.00           H  
HETATM   28  H12 UNL     1       1.485   1.677  -1.865  1.00  0.00           H  
CONECT    1    2    2   17
CONECT    2    3   15
CONECT    3    4    4
CONECT    4    5    6
CONECT    5   18
CONECT    6    7   14
CONECT    7    8   13   19
CONECT    8    9   20   21
CONECT    9   10   22   23
CONECT   10   11   13   24
CONECT   11   12   25   26
CONECT   12   27
CONECT   14   15   15   28
CONECT   15   16
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Digoxin-like immunoreactive substance	MeSH
Ouabain-like factor	MeSH
Digitalis-like factors	MeSH
Digoxin-immunoreactive factors	MeSH
Digoxin-like immunoreactive factor	MeSH
Endogenous digoxin-like factor	MeSH
Digoxin-like factors	MeSH
Endogenous digitalis-like factor	MeSH
Endoxin	MeSH
Ouabain-like natriuretic factor	MeSH
Endalin	MeSH

Chemical Formula

C₉H₁₂FN₃O₃

Average Molecular Weight

229.2083

Monoisotopic Molecular Weight

229.08626947

IUPAC Name

5-fluoro-1-[5-(hydroxymethyl)oxolan-2-yl]-4-imino-1,4-dihydropyrimidin-2-ol

Traditional Name

5-fluoro-1-[5-(hydroxymethyl)oxolan-2-yl]-4-iminopyrimidin-2-ol

CAS Registry Number

106908-12-7

SMILES

OCC1CCC(O1)N1C=C(F)C(=N)N=C1O

InChI Identifier

InChI=1S/C9H12FN3O3/c10-6-3-13(9(15)12-8(6)11)7-2-1-5(4-14)16-7/h3,5,7,14H,1-2,4H2,(H2,11,12,15)

InChI Key

QBEIABZPRBJOFU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidine 2',3'-dideoxyribonucleosides. Pyrimidine 2',3'-dideoxyribonucleosides are compounds consisting of a pyrimidine linked to a ribose which lacks a hydroxyl group at positions 2 and 3.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleosides

Sub Class

Pyrimidine 2',3'-dideoxyribonucleosides

Direct Parent

Pyrimidine 2',3'-dideoxyribonucleosides

Alternative Parents

Substituents

Pyrimidine 2',3'-dideoxyribonucleoside
Aminopyrimidine
Halopyrimidine
Pyrimidone
Aryl fluoride
Aryl halide
Hydropyrimidine
Pyrimidine
Imidolactam
Heteroaromatic compound
Tetrahydrofuran
Oxacycle
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Primary amine
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Organic nitrogen compound
Organic oxygen compound
Amine
Organopnictogen compound
Organic oxide
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

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

Not Available

Role

Not Available

Physical Properties

State

Not Available

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	0.23 g/L	ALOGPS
logP	-0.56	ALOGPS
logP	-0.011	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	5.59	ChemAxon
pKa (Strongest Basic)	0.29	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	89.14 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	63.86 m³·mol⁻¹	ChemAxon
Polarizability	21.05 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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
DeepCCS	[M+H]+	155.206	30932474
DeepCCS	[M-H]-	152.848	30932474
DeepCCS	[M-2H]-	186.811	30932474
DeepCCS	[M+Na]+	162.82	30932474
AllCCS	[M+H]+	150.8	32859911
AllCCS	[M+H-H2O]+	146.9	32859911
AllCCS	[M+NH4]+	154.4	32859911
AllCCS	[M+Na]+	155.5	32859911
AllCCS	[M-H]-	149.9	32859911
AllCCS	[M+Na-2H]-	150.0	32859911
AllCCS	[M+HCOO]-	150.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Endalin	OCC1CCC(O1)N1C=C(F)C(=N)N=C1O	3460.5	Standard polar	33892256
Endalin	OCC1CCC(O1)N1C=C(F)C(=N)N=C1O	2073.1	Standard non polar	33892256
Endalin	OCC1CCC(O1)N1C=C(F)C(=N)N=C1O	2147.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Endalin,1TMS,isomer #1	C[Si](C)(C)OCC1CCC(N2C=C(F)C(=N)N=C2O)O1	2154.1	Semi standard non polar	33892256
Endalin,1TMS,isomer #2	C[Si](C)(C)OC1=NC(=N)C(F)=CN1C1CCC(CO)O1	2092.3	Semi standard non polar	33892256
Endalin,1TMS,isomer #3	C[Si](C)(C)N=C1N=C(O)N(C2CCC(CO)O2)C=C1F	2093.6	Semi standard non polar	33892256
Endalin,2TMS,isomer #1	C[Si](C)(C)OCC1CCC(N2C=C(F)C(=N)N=C2O[Si](C)(C)C)O1	2129.0	Semi standard non polar	33892256
Endalin,2TMS,isomer #2	C[Si](C)(C)N=C1N=C(O)N(C2CCC(CO[Si](C)(C)C)O2)C=C1F	2096.8	Semi standard non polar	33892256
Endalin,2TMS,isomer #3	C[Si](C)(C)N=C1N=C(O[Si](C)(C)C)N(C2CCC(CO)O2)C=C1F	2074.5	Semi standard non polar	33892256
Endalin,3TMS,isomer #1	C[Si](C)(C)N=C1N=C(O[Si](C)(C)C)N(C2CCC(CO[Si](C)(C)C)O2)C=C1F	2104.9	Semi standard non polar	33892256
Endalin,3TMS,isomer #1	C[Si](C)(C)N=C1N=C(O[Si](C)(C)C)N(C2CCC(CO[Si](C)(C)C)O2)C=C1F	2027.8	Standard non polar	33892256
Endalin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1CCC(N2C=C(F)C(=N)N=C2O)O1	2395.5	Semi standard non polar	33892256
Endalin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=NC(=N)C(F)=CN1C1CCC(CO)O1	2329.4	Semi standard non polar	33892256
Endalin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C1N=C(O)N(C2CCC(CO)O2)C=C1F	2368.4	Semi standard non polar	33892256
Endalin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1CCC(N2C=C(F)C(=N)N=C2O[Si](C)(C)C(C)(C)C)O1	2591.0	Semi standard non polar	33892256
Endalin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C1N=C(O)N(C2CCC(CO[Si](C)(C)C(C)(C)C)O2)C=C1F	2600.5	Semi standard non polar	33892256
Endalin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C1N=C(O[Si](C)(C)C(C)(C)C)N(C2CCC(CO)O2)C=C1F	2529.8	Semi standard non polar	33892256
Endalin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C1N=C(O[Si](C)(C)C(C)(C)C)N(C2CCC(CO[Si](C)(C)C(C)(C)C)O2)C=C1F	2741.6	Semi standard non polar	33892256
Endalin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C1N=C(O[Si](C)(C)C(C)(C)C)N(C2CCC(CO[Si](C)(C)C(C)(C)C)O2)C=C1F	2715.4	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Endalin GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-9410000000-cfa0332d389cc64b82be	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Endalin GC-MS (2 TMS) - 70eV, Positive	splash10-0fbi-9623000000-453fbe04ccaa1e01e071	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Endalin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Endalin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Endalin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Endalin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Endalin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Endalin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Endalin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Endalin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Endalin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Endalin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Endalin GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	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 - Endalin 10V, Positive-QTOF	splash10-001i-0900000000-9b5eefb8dfe9f68006d0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Endalin 20V, Positive-QTOF	splash10-001i-0900000000-aa5c890f72ac4ab4c488	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Endalin 40V, Positive-QTOF	splash10-0gxc-6900000000-bdc4d26410087d75b600	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Endalin 10V, Negative-QTOF	splash10-004i-0590000000-b07bddb859caa8c303f0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Endalin 20V, Negative-QTOF	splash10-01ri-3930000000-8dad25ac1591bf33a0c2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Endalin 40V, Negative-QTOF	splash10-0006-9500000000-d58e9da864cd76b80855	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Endalin 10V, Negative-QTOF	splash10-004i-0090000000-08dd19e0b1e7698891db	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Endalin 20V, Negative-QTOF	splash10-0fbc-4920000000-e113213a923464a39e24	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Endalin 40V, Negative-QTOF	splash10-0006-9600000000-62c50d6416f63cf49692	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Endalin 10V, Positive-QTOF	splash10-001i-0590000000-7eb34ce77edafa4d8e76	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Endalin 20V, Positive-QTOF	splash10-001r-6910000000-1756effe4e3c03750dca	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Endalin 40V, Positive-QTOF	splash10-03l0-9700000000-477dd097456a0b3cd699	2021-09-22	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

FDB111676

KNApSAcK ID

Not Available

Chemspider ID

315524

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

355450

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Endalin (HMDB0041887)

MOL for HMDB0041887 (Endalin)

3D MOL for HMDB0041887 (Endalin)

3D SDF for HMDB0041887 (Endalin)

3D-SDF for HMDB0041887 (Endalin)

PDB for HMDB0041887 (Endalin)

3D PDB for HMDB0041887 (Endalin)

SMILES for HMDB0041887 (Endalin)

INCHI for HMDB0041887 (Endalin)

Structure for HMDB0041887 (Endalin)

3D Structure for HMDB0041887 (Endalin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra