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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-04 19:04:03 UTC

Update Date

2023-02-21 17:30:15 UTC

HMDB ID

HMDB0060860

Secondary Accession Numbers

HMDB60860

Metabolite Identification

Common Name

OR-1855

Description

OR-1855, also known as levosimendan or simadax, belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety. OR-1855 is a metabolite of levosimendan. OR-1855 is a very strong basic compound (based on its pKa). OR-1855 is a calcium sensitiser used in the management of acutely decompensated congestive heart failure. It is marketed under the trade name Simdax.

Structure

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

  Mrv0541 07041312042D          

 15 16  0  0  1  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060860

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@H]1CC(=O)NN=C1C1=CC=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H13N3O/c1-7-6-10(15)13-14-11(7)8-2-4-9(12)5-3-8/h2-5,7H,6,12H2,1H3,(H,13,15)/t7-/m1/s1

> <INCHI_KEY>
GDMRFHZLKNYRRO-SSDOTTSWSA-N

> <FORMULA>
C11H13N3O

> <MOLECULAR_WEIGHT>
203.2404

> <EXACT_MASS>
203.105862053

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.674119171227247

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R)-6-(4-aminophenyl)-5-methyl-2,3,4,5-tetrahydropyridazin-3-one

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
0.716374265

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.78751951335904

> <JCHEM_PKA_STRONGEST_BASIC>
6.015952951302029

> <JCHEM_POLAR_SURFACE_AREA>
67.48

> <JCHEM_REFRACTIVITY>
58.90830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R)-6-(4-aminophenyl)-5-methyl-4,5-dihydro-2H-pyridazin-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-13         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       1.334  -5.390   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       0.000  -4.620   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -5.335   0.000   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    2    9                                                  
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14    9                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

COMPND    HMDB0060860
HETATM    1  C1  UNL     1      -2.100  -0.735   1.220  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.627   0.575   0.599  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.779   1.382   0.102  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.424   0.668  -1.021  1.00  0.00           C  
HETATM    5  O1  UNL     1      -4.634   0.400  -1.065  1.00  0.00           O  
HETATM    6  N1  UNL     1      -2.515   0.305  -2.075  1.00  0.00           N  
HETATM    7  N2  UNL     1      -1.172   0.099  -1.703  1.00  0.00           N  
HETATM    8  C5  UNL     1      -0.723   0.211  -0.501  1.00  0.00           C  
HETATM    9  C6  UNL     1       0.705  -0.028  -0.221  1.00  0.00           C  
HETATM   10  C7  UNL     1       1.519  -0.336  -1.304  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.851  -0.570  -1.061  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.370  -0.503   0.202  1.00  0.00           C  
HETATM   13  N3  UNL     1       4.753  -0.747   0.440  1.00  0.00           N  
HETATM   14  C10 UNL     1       2.542  -0.198   1.239  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.179   0.049   1.053  1.00  0.00           C  
HETATM   16  H1  UNL     1      -2.079  -1.570   0.484  1.00  0.00           H  
HETATM   17  H2  UNL     1      -1.460  -1.004   2.085  1.00  0.00           H  
HETATM   18  H3  UNL     1      -3.144  -0.664   1.590  1.00  0.00           H  
HETATM   19  H4  UNL     1      -1.100   1.185   1.384  1.00  0.00           H  
HETATM   20  H5  UNL     1      -3.500   1.664   0.895  1.00  0.00           H  
HETATM   21  H6  UNL     1      -2.364   2.335  -0.308  1.00  0.00           H  
HETATM   22  H7  UNL     1      -2.884   0.210  -3.036  1.00  0.00           H  
HETATM   23  H8  UNL     1       1.112  -0.388  -2.289  1.00  0.00           H  
HETATM   24  H9  UNL     1       3.501  -0.813  -1.905  1.00  0.00           H  
HETATM   25  H10 UNL     1       5.228  -1.531  -0.056  1.00  0.00           H  
HETATM   26  H11 UNL     1       5.284  -0.149   1.101  1.00  0.00           H  
HETATM   27  H12 UNL     1       2.898  -0.131   2.263  1.00  0.00           H  
HETATM   28  H13 UNL     1       0.562   0.280   1.889  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    8   19
CONECT    3    4   20   21
CONECT    4    5    5    6
CONECT    6    7   22
CONECT    7    8    8
CONECT    8    9
CONECT    9   10   10   15
CONECT   10   11   23
CONECT   11   12   12   24
CONECT   12   13   14
CONECT   13   25   26
CONECT   14   15   15   27
CONECT   15   28
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Levosimendan	HMDB
Simadax	HMDB
Dextrosimendan	HMDB
((4-(1,4,5,6-Tetrahydro-4-methyl-6-oxo-3-pyridazinyl)phenyl)hydrazono)propanedinitrile	HMDB
Simendan	HMDB

Chemical Formula

C₁₁H₁₃N₃O

Average Molecular Weight

203.2404

Monoisotopic Molecular Weight

203.105862053

IUPAC Name

(5R)-6-(4-aminophenyl)-5-methyl-2,3,4,5-tetrahydropyridazin-3-one

Traditional Name

(5R)-6-(4-aminophenyl)-5-methyl-4,5-dihydro-2H-pyridazin-3-one

CAS Registry Number

Not Available

SMILES

C[C@@H]1CC(=O)NN=C1C1=CC=C(N)C=C1

InChI Identifier

InChI=1S/C11H13N3O/c1-7-6-10(15)13-14-11(7)8-2-4-9(12)5-3-8/h2-5,7H,6,12H2,1H3,(H,13,15)/t7-/m1/s1

InChI Key

GDMRFHZLKNYRRO-SSDOTTSWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Aniline and substituted anilines

Direct Parent

Aniline and substituted anilines

Alternative Parents

Substituents

Aniline or substituted anilines
Pyridazinone
Pyridazine
Amino acid or derivatives
Carboxylic acid derivative
Organoheterocyclic compound
Azacycle
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Amine
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060860)

Organ

Kidney (HMDB: HMDB0060860)
Liver (HMDB: HMDB0060860)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060860)

Cellular substructure

Cytoplasm (HMDB: HMDB0060860)

Source

Endogenous

Endogenous (HMDB: HMDB0060860)

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	0.38 g/L	ALOGPS
logP	1.42	ALOGPS
logP	0.72	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	11.79	ChemAxon
pKa (Strongest Basic)	6.02	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	67.48 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	58.91 m³·mol⁻¹	ChemAxon
Polarizability	21.67 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
DarkChem	[M+H]+	146.701	31661259
DarkChem	[M-H]-	146.145	31661259
DeepCCS	[M+H]+	148.294	30932474
DeepCCS	[M-H]-	145.898	30932474
DeepCCS	[M-2H]-	179.058	30932474
DeepCCS	[M+Na]+	154.206	30932474
AllCCS	[M+H]+	146.0	32859911
AllCCS	[M+H-H2O]+	141.7	32859911
AllCCS	[M+NH4]+	150.0	32859911
AllCCS	[M+Na]+	151.1	32859911
AllCCS	[M-H]-	149.0	32859911
AllCCS	[M+Na-2H]-	149.3	32859911
AllCCS	[M+HCOO]-	149.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
OR-1855	C[C@@H]1CC(=O)NN=C1C1=CC=C(N)C=C1	3154.4	Standard polar	33892256
OR-1855	C[C@@H]1CC(=O)NN=C1C1=CC=C(N)C=C1	2134.4	Standard non polar	33892256
OR-1855	C[C@@H]1CC(=O)NN=C1C1=CC=C(N)C=C1	2256.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
OR-1855,1TMS,isomer #1	C[C@@H]1CC(=O)NN=C1C1=CC=C(N[Si](C)(C)C)C=C1	2345.8	Semi standard non polar	33892256
OR-1855,1TMS,isomer #1	C[C@@H]1CC(=O)NN=C1C1=CC=C(N[Si](C)(C)C)C=C1	2496.5	Standard non polar	33892256
OR-1855,1TMS,isomer #1	C[C@@H]1CC(=O)NN=C1C1=CC=C(N[Si](C)(C)C)C=C1	3711.4	Standard polar	33892256
OR-1855,1TMS,isomer #2	C[C@@H]1CC(=O)N([Si](C)(C)C)N=C1C1=CC=C(N)C=C1	2164.6	Semi standard non polar	33892256
OR-1855,1TMS,isomer #2	C[C@@H]1CC(=O)N([Si](C)(C)C)N=C1C1=CC=C(N)C=C1	2279.8	Standard non polar	33892256
OR-1855,1TMS,isomer #2	C[C@@H]1CC(=O)N([Si](C)(C)C)N=C1C1=CC=C(N)C=C1	3467.6	Standard polar	33892256
OR-1855,2TMS,isomer #1	C[C@@H]1CC(=O)N([Si](C)(C)C)N=C1C1=CC=C(N[Si](C)(C)C)C=C1	2276.6	Semi standard non polar	33892256
OR-1855,2TMS,isomer #1	C[C@@H]1CC(=O)N([Si](C)(C)C)N=C1C1=CC=C(N[Si](C)(C)C)C=C1	2447.6	Standard non polar	33892256
OR-1855,2TMS,isomer #1	C[C@@H]1CC(=O)N([Si](C)(C)C)N=C1C1=CC=C(N[Si](C)(C)C)C=C1	3425.2	Standard polar	33892256
OR-1855,2TMS,isomer #2	C[C@@H]1CC(=O)NN=C1C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	2337.6	Semi standard non polar	33892256
OR-1855,2TMS,isomer #2	C[C@@H]1CC(=O)NN=C1C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	2482.2	Standard non polar	33892256
OR-1855,2TMS,isomer #2	C[C@@H]1CC(=O)NN=C1C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	3641.3	Standard polar	33892256
OR-1855,3TMS,isomer #1	C[C@@H]1CC(=O)N([Si](C)(C)C)N=C1C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	2214.5	Semi standard non polar	33892256
OR-1855,3TMS,isomer #1	C[C@@H]1CC(=O)N([Si](C)(C)C)N=C1C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	2487.6	Standard non polar	33892256
OR-1855,3TMS,isomer #1	C[C@@H]1CC(=O)N([Si](C)(C)C)N=C1C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	3282.7	Standard polar	33892256
OR-1855,1TBDMS,isomer #1	C[C@@H]1CC(=O)NN=C1C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C1	2519.0	Semi standard non polar	33892256
OR-1855,1TBDMS,isomer #1	C[C@@H]1CC(=O)NN=C1C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C1	2720.2	Standard non polar	33892256
OR-1855,1TBDMS,isomer #1	C[C@@H]1CC(=O)NN=C1C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C1	3797.8	Standard polar	33892256
OR-1855,1TBDMS,isomer #2	C[C@@H]1CC(=O)N([Si](C)(C)C(C)(C)C)N=C1C1=CC=C(N)C=C1	2395.6	Semi standard non polar	33892256
OR-1855,1TBDMS,isomer #2	C[C@@H]1CC(=O)N([Si](C)(C)C(C)(C)C)N=C1C1=CC=C(N)C=C1	2500.5	Standard non polar	33892256
OR-1855,1TBDMS,isomer #2	C[C@@H]1CC(=O)N([Si](C)(C)C(C)(C)C)N=C1C1=CC=C(N)C=C1	3549.0	Standard polar	33892256
OR-1855,2TBDMS,isomer #1	C[C@@H]1CC(=O)N([Si](C)(C)C(C)(C)C)N=C1C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C1	2724.2	Semi standard non polar	33892256
OR-1855,2TBDMS,isomer #1	C[C@@H]1CC(=O)N([Si](C)(C)C(C)(C)C)N=C1C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C1	2875.7	Standard non polar	33892256
OR-1855,2TBDMS,isomer #1	C[C@@H]1CC(=O)N([Si](C)(C)C(C)(C)C)N=C1C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C1	3444.5	Standard polar	33892256
OR-1855,2TBDMS,isomer #2	C[C@@H]1CC(=O)NN=C1C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2723.7	Semi standard non polar	33892256
OR-1855,2TBDMS,isomer #2	C[C@@H]1CC(=O)NN=C1C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2921.6	Standard non polar	33892256
OR-1855,2TBDMS,isomer #2	C[C@@H]1CC(=O)NN=C1C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3682.0	Standard polar	33892256
OR-1855,3TBDMS,isomer #1	C[C@@H]1CC(=O)N([Si](C)(C)C(C)(C)C)N=C1C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2882.0	Semi standard non polar	33892256
OR-1855,3TBDMS,isomer #1	C[C@@H]1CC(=O)N([Si](C)(C)C(C)(C)C)N=C1C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3118.7	Standard non polar	33892256
OR-1855,3TBDMS,isomer #1	C[C@@H]1CC(=O)N([Si](C)(C)C(C)(C)C)N=C1C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3357.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - OR-1855 GC-MS (Non-derivatized) - 70eV, Positive	splash10-001j-1900000000-cbf8f6c21b8ef02866fc	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - OR-1855 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - OR-1855 10V, Positive-QTOF	splash10-0udr-0980000000-15125578dd25cf6f8384	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - OR-1855 20V, Positive-QTOF	splash10-0f79-0930000000-3d546fc93ad4a3f8c2cf	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - OR-1855 40V, Positive-QTOF	splash10-0udl-6900000000-a52196deb65d3440e4d4	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - OR-1855 10V, Negative-QTOF	splash10-0udi-1290000000-d60ae1506582dccdff12	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - OR-1855 20V, Negative-QTOF	splash10-0006-9800000000-7ad082318fbf1e097cdb	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - OR-1855 40V, Negative-QTOF	splash10-0006-8900000000-a70dbcb2ba444bc2c289	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - OR-1855 10V, Positive-QTOF	splash10-0udi-0090000000-06478ae430e4aa33dcdd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - OR-1855 20V, Positive-QTOF	splash10-0udi-0790000000-e51db331699fbca73c1d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - OR-1855 40V, Positive-QTOF	splash10-0ued-0900000000-b981b2806892e8cd50f6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - OR-1855 10V, Negative-QTOF	splash10-0udi-0090000000-d75b674d338b1244911a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - OR-1855 20V, Negative-QTOF	splash10-0udi-1490000000-2cca8d49ad084299f262	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - OR-1855 40V, Negative-QTOF	splash10-001l-2900000000-f42259860e9ca44e4cf5	2021-10-12	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10465484

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 OR-1855 (HMDB0060860)

MOL for HMDB0060860 (OR-1855)

3D MOL for HMDB0060860 (OR-1855)

3D SDF for HMDB0060860 (OR-1855)

3D-SDF for HMDB0060860 (OR-1855)

PDB for HMDB0060860 (OR-1855)

3D PDB for HMDB0060860 (OR-1855)

SMILES for HMDB0060860 (OR-1855)

INCHI for HMDB0060860 (OR-1855)

Structure for HMDB0060860 (OR-1855)

3D Structure for HMDB0060860 (OR-1855)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra