Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:28:45 UTC

Update Date

2021-09-26 23:12:50 UTC

HMDB ID

HMDB0256863

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Alinamin

Description

N-[5-hydroxy-3-(propyldisulfanyl)pent-2-en-2-yl]-N-[(6-imino-2-methyl-1,6-dihydropyrimidin-5-yl)methyl]formamide belongs to the class of organic compounds known as hydropyrimidines. Hydropyrimidines are compounds containing a hydrogenated pyrimidine ring (i.e. containing less than the maximum number of double bonds.). Based on a literature review very few articles have been published on N-[5-hydroxy-3-(propyldisulfanyl)pent-2-en-2-yl]-N-[(6-imino-2-methyl-1,6-dihydropyrimidin-5-yl)methyl]formamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Alinamin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Alinamin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0256864
     RDKit          3D
Prosultiamine
 47 47  0  0  0  0  0  0  0  0999 V2000
   -4.4316    3.6011    0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8597    2.1658    0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6270    1.4107    0.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3099    1.4796   -0.2771 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6350    0.4364    0.4107 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6648   -1.3273   -0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8328   -1.6620   -0.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2463   -3.0108   -1.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4487   -2.8041   -2.0224 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3287   -2.0873    0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2793   -3.5578   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4297   -1.7479    1.1504 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3881   -2.6973    1.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3735   -2.2601    2.3091 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6397   -0.3980    1.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214    0.4455    0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2454    1.4080    1.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0264    2.2619    0.8958 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1767    2.2705   -0.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0478    3.2285   -1.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4949    1.3603   -1.1316 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6873    0.4673   -0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0868   -0.4178   -1.2558 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1922    4.1190   -0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4350    3.5575   -0.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2958    4.0766    1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1867    1.6803   -0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6156    2.0594    1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9159    0.3463    1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2845    1.7668    1.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9039   -1.0242   -1.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7354   -1.2388   -0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6506   -3.6161   -1.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7236   -3.5850   -0.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8290   -3.7153   -2.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4812   -3.5536   -1.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6254   -4.0513    0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1031   -4.1553    0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3594   -3.7312    1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2465   -0.5189    2.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7810    0.1163    2.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1714    1.4609    2.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1043    2.9862   -0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8027    3.2924   -2.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908    4.2490   -0.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5821    1.3287   -2.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2012   -0.4151   -2.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  6 10  2  3
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  3
 22 16  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
 13 39  1  0
 15 40  1  0
 15 41  1  0
 17 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 23 47  1  0
M  END


  Mrv1572004221605272D          

 23 23  0  0  0  0            999 V2000
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
 11  2  1  4  0  0  0
 12  3  1  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14  5  1  0  0  0  0
 14 11  2  0  0  0  0
 15 13  1  0  0  0  0
 16 15  2  0  0  0  0
 17  8  1  0  0  0  0
 17 12  2  0  0  0  0
 18 12  1  0  0  0  0
 18 15  1  0  0  0  0
 19  9  1  0  0  0  0
 19 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20  6  1  0  0  0  0
 21 10  2  0  0  0  0
 22  7  1  0  0  0  0
 23 14  1  0  0  0  0
 23 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256863

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCSSC(CCO)=C(C)N(CC1=CN=C(C)NC1=N)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H24N4O2S2/c1-4-7-22-23-14(5-6-20)11(2)19(10-21)9-13-8-17-12(3)18-15(13)16/h8,10,20H,4-7,9H2,1-3H3,(H2,16,17,18)

> <INCHI_KEY>
UDCIYVVYDCXLSX-UHFFFAOYSA-N

> <FORMULA>
C15H24N4O2S2

> <MOLECULAR_WEIGHT>
356.5

> <EXACT_MASS>
356.134068377

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
37.8054197801416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[5-hydroxy-3-(propyldisulfanyl)pent-2-en-2-yl]-N-[(6-imino-2-methyl-1,6-dihydropyrimidin-5-yl)methyl]formamide

> <ALOGPS_LOGP>
1.57

> <JCHEM_LOGP>
-0.19704345633333245

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.898107330281999

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.763082342884136

> <JCHEM_PKA_STRONGEST_BASIC>
2.8874207181497784

> <JCHEM_POLAR_SURFACE_AREA>
88.78

> <JCHEM_REFRACTIVITY>
111.22549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[5-hydroxy-3-(propyldisulfanyl)pent-2-en-2-yl]-N-[(4-imino-2-methyl-3H-pyrimidin-5-yl)methyl]formamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256864
     RDKit          3D
Prosultiamine
 47 47  0  0  0  0  0  0  0  0999 V2000
   -4.4316    3.6011    0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8597    2.1658    0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6270    1.4107    0.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3099    1.4796   -0.2771 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6350    0.4364    0.4107 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6648   -1.3273   -0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8328   -1.6620   -0.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2463   -3.0108   -1.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4487   -2.8041   -2.0224 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3287   -2.0873    0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2793   -3.5578   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4297   -1.7479    1.1504 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3881   -2.6973    1.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3735   -2.2601    2.3091 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6397   -0.3980    1.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214    0.4455    0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2454    1.4080    1.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0264    2.2619    0.8958 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1767    2.2705   -0.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0478    3.2285   -1.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4949    1.3603   -1.1316 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6873    0.4673   -0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0868   -0.4178   -1.2558 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1922    4.1190   -0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4350    3.5575   -0.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2958    4.0766    1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1867    1.6803   -0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6156    2.0594    1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9159    0.3463    1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2845    1.7668    1.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9039   -1.0242   -1.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7354   -1.2388   -0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6506   -3.6161   -1.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7236   -3.5850   -0.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8290   -3.7153   -2.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4812   -3.5536   -1.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6254   -4.0513    0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1031   -4.1553    0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3594   -3.7312    1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2465   -0.5189    2.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7810    0.1163    2.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1714    1.4609    2.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1043    2.9862   -0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8027    3.2924   -2.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908    4.2490   -0.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5821    1.3287   -2.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2012   -0.4151   -2.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  6 10  2  3
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  3
 22 16  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
 13 39  1  0
 15 40  1  0
 15 41  1  0
 17 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 23 47  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335 -10.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003  -3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       9.336  -8.470   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0       9.336  -3.850   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0      10.669  -6.160   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       6.668  -8.470   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       8.002 -10.780   0.000  0.00  0.00           O+0
HETATM   22  S   UNK     0       1.334  -8.470   0.000  0.00  0.00           S+0
HETATM   23  S   UNK     0       2.667  -9.240   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2   11                                                            
CONECT    3   12                                                            
CONECT    4    1    7                                                       
CONECT    5    6   14                                                       
CONECT    6    5   20                                                       
CONECT    7    4   22                                                       
CONECT    8   13   17                                                       
CONECT    9   13   19                                                       
CONECT   10   19   21                                                       
CONECT   11    2   14   19                                                  
CONECT   12    3   17   18                                                  
CONECT   13    8    9   15                                                  
CONECT   14    5   11   23                                                  
CONECT   15   13   16   18                                                  
CONECT   16   15                                                            
CONECT   17    8   12                                                       
CONECT   18   12   15                                                       
CONECT   19    9   10   11                                                  
CONECT   20    6                                                            
CONECT   21   10                                                            
CONECT   22    7   23                                                       
CONECT   23   14   22                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

COMPND    HMDB0256864
HETATM    1  C1  UNL     1      -4.432   3.601   0.267  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.860   2.166   0.494  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.627   1.411   0.967  1.00  0.00           C  
HETATM    4  S1  UNL     1      -2.310   1.480  -0.277  1.00  0.00           S  
HETATM    5  S2  UNL     1      -0.635   0.436   0.411  1.00  0.00           S  
HETATM    6  C4  UNL     1      -0.665  -1.327  -0.070  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.833  -1.662  -0.854  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.246  -3.011  -1.222  1.00  0.00           C  
HETATM    9  O1  UNL     1      -3.449  -2.804  -2.022  1.00  0.00           O  
HETATM   10  C7  UNL     1       0.329  -2.087   0.362  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.279  -3.558  -0.062  1.00  0.00           C  
HETATM   12  N1  UNL     1       1.430  -1.748   1.150  1.00  0.00           N  
HETATM   13  C9  UNL     1       2.388  -2.697   1.588  1.00  0.00           C  
HETATM   14  O2  UNL     1       3.373  -2.260   2.309  1.00  0.00           O  
HETATM   15  C10 UNL     1       1.640  -0.398   1.613  1.00  0.00           C  
HETATM   16  C11 UNL     1       2.521   0.446   0.811  1.00  0.00           C  
HETATM   17  C12 UNL     1       3.245   1.408   1.538  1.00  0.00           C  
HETATM   18  N2  UNL     1       4.026   2.262   0.896  1.00  0.00           N  
HETATM   19  C13 UNL     1       4.177   2.270  -0.432  1.00  0.00           C  
HETATM   20  C14 UNL     1       5.048   3.228  -1.126  1.00  0.00           C  
HETATM   21  N3  UNL     1       3.495   1.360  -1.132  1.00  0.00           N  
HETATM   22  C15 UNL     1       2.687   0.467  -0.536  1.00  0.00           C  
HETATM   23  N4  UNL     1       2.087  -0.418  -1.256  1.00  0.00           N  
HETATM   24  H1  UNL     1      -5.192   4.119  -0.351  1.00  0.00           H  
HETATM   25  H2  UNL     1      -3.435   3.558  -0.238  1.00  0.00           H  
HETATM   26  H3  UNL     1      -4.296   4.077   1.249  1.00  0.00           H  
HETATM   27  H4  UNL     1      -5.187   1.680  -0.459  1.00  0.00           H  
HETATM   28  H5  UNL     1      -5.616   2.059   1.289  1.00  0.00           H  
HETATM   29  H6  UNL     1      -3.916   0.346   1.081  1.00  0.00           H  
HETATM   30  H7  UNL     1      -3.284   1.767   1.957  1.00  0.00           H  
HETATM   31  H8  UNL     1      -1.904  -1.024  -1.796  1.00  0.00           H  
HETATM   32  H9  UNL     1      -2.735  -1.239  -0.267  1.00  0.00           H  
HETATM   33  H10 UNL     1      -1.651  -3.616  -1.889  1.00  0.00           H  
HETATM   34  H11 UNL     1      -2.724  -3.585  -0.363  1.00  0.00           H  
HETATM   35  H12 UNL     1      -3.829  -3.715  -2.146  1.00  0.00           H  
HETATM   36  H13 UNL     1       0.481  -3.554  -1.178  1.00  0.00           H  
HETATM   37  H14 UNL     1      -0.625  -4.051   0.250  1.00  0.00           H  
HETATM   38  H15 UNL     1       1.103  -4.155   0.335  1.00  0.00           H  
HETATM   39  H16 UNL     1       2.359  -3.731   1.371  1.00  0.00           H  
HETATM   40  H17 UNL     1       2.246  -0.519   2.641  1.00  0.00           H  
HETATM   41  H18 UNL     1       0.781   0.116   2.004  1.00  0.00           H  
HETATM   42  H19 UNL     1       3.171   1.461   2.626  1.00  0.00           H  
HETATM   43  H20 UNL     1       6.104   2.986  -0.995  1.00  0.00           H  
HETATM   44  H21 UNL     1       4.803   3.292  -2.217  1.00  0.00           H  
HETATM   45  H22 UNL     1       4.891   4.249  -0.731  1.00  0.00           H  
HETATM   46  H23 UNL     1       3.582   1.329  -2.182  1.00  0.00           H  
HETATM   47  H24 UNL     1       2.201  -0.415  -2.271  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   27   28
CONECT    3    4   29   30
CONECT    4    5
CONECT    5    6
CONECT    6    7   10   10
CONECT    7    8   31   32
CONECT    8    9   33   34
CONECT    9   35
CONECT   10   11   12
CONECT   11   36   37   38
CONECT   12   13   15
CONECT   13   14   14   39
CONECT   15   16   40   41
CONECT   16   17   17   22
CONECT   17   18   42
CONECT   18   19   19
CONECT   19   20   21
CONECT   20   43   44   45
CONECT   21   22   46
CONECT   22   23   23
CONECT   23   47
END

HMDB0256864
     RDKit          3D
Prosultiamine
 47 47  0  0  0  0  0  0  0  0999 V2000
   -4.4316    3.6011    0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8597    2.1658    0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6270    1.4107    0.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3099    1.4796   -0.2771 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6350    0.4364    0.4107 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6648   -1.3273   -0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8328   -1.6620   -0.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2463   -3.0108   -1.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4487   -2.8041   -2.0224 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3287   -2.0873    0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2793   -3.5578   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4297   -1.7479    1.1504 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3881   -2.6973    1.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3735   -2.2601    2.3091 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6397   -0.3980    1.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214    0.4455    0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2454    1.4080    1.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0264    2.2619    0.8958 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1767    2.2705   -0.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0478    3.2285   -1.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4949    1.3603   -1.1316 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6873    0.4673   -0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0868   -0.4178   -1.2558 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1922    4.1190   -0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4350    3.5575   -0.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2958    4.0766    1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1867    1.6803   -0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6156    2.0594    1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9159    0.3463    1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2845    1.7668    1.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9039   -1.0242   -1.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7354   -1.2388   -0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6506   -3.6161   -1.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7236   -3.5850   -0.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8290   -3.7153   -2.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4812   -3.5536   -1.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6254   -4.0513    0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1031   -4.1553    0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3594   -3.7312    1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2465   -0.5189    2.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7810    0.1163    2.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1714    1.4609    2.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1043    2.9862   -0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8027    3.2924   -2.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908    4.2490   -0.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5821    1.3287   -2.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2012   -0.4151   -2.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  6 10  2  3
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  3
 22 16  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
 13 39  1  0
 15 40  1  0
 15 41  1  0
 17 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 23 47  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
N-[5-Hydroxy-3-(propyldisulphanyl)pent-2-en-2-yl]-N-[(6-imino-2-methyl-1,6-dihydropyrimidin-5-yl)methyl]formamide	Generator

Chemical Formula

C₁₅H₂₄N₄O₂S₂

Average Molecular Weight

356.5

Monoisotopic Molecular Weight

356.134068377

IUPAC Name

N-[5-hydroxy-3-(propyldisulfanyl)pent-2-en-2-yl]-N-[(6-imino-2-methyl-1,6-dihydropyrimidin-5-yl)methyl]formamide

Traditional Name

N-[5-hydroxy-3-(propyldisulfanyl)pent-2-en-2-yl]-N-[(4-imino-2-methyl-3H-pyrimidin-5-yl)methyl]formamide

CAS Registry Number

Not Available

SMILES

CCCSSC(CCO)=C(C)N(CC1=CN=C(C)NC1=N)C=O

InChI Identifier

InChI=1S/C15H24N4O2S2/c1-4-7-22-23-14(5-6-20)11(2)19(10-21)9-13-8-17-12(3)18-15(13)16/h8,10,20H,4-7,9H2,1-3H3,(H2,16,17,18)

InChI Key

UDCIYVVYDCXLSX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydropyrimidines. Hydropyrimidines are compounds containing a hydrogenated pyrimidine ring (i.E. Containing less than the maximum number of double bonds.).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Hydropyrimidines

Alternative Parents

Substituents

Hydropyrimidine
Imidolactam
Tertiary carboxylic acid amide
Heteroaromatic compound
Carboxamide group
Organic disulfide
Carboxylic acid derivative
Sulfenyl compound
Azacycle
Alcohol
Primary alcohol
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
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 (PMID: 31557052)

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
logP	1.57	ALOGPS
logP	-0.2	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	8.76	ChemAxon
pKa (Strongest Basic)	2.89	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	88.78 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	111.23 m³·mol⁻¹	ChemAxon
Polarizability	37.81 Å³	ChemAxon
Number of Rings	1	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]+	187.786	30932474
DeepCCS	[M-H]-	185.428	30932474
DeepCCS	[M-2H]-	218.376	30932474
DeepCCS	[M+Na]+	194.067	30932474
AllCCS	[M+H]+	183.2	32859911
AllCCS	[M+H-H2O]+	180.7	32859911
AllCCS	[M+NH4]+	185.4	32859911
AllCCS	[M+Na]+	186.1	32859911
AllCCS	[M-H]-	179.2	32859911
AllCCS	[M+Na-2H]-	180.0	32859911
AllCCS	[M+HCOO]-	180.9	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Alinamin,1TMS,isomer #1	CCCSSC(CCO[Si](C)(C)C)=C(C)N(C=O)CC1=CN=C(C)[NH]C1=N	3052.8	Semi standard non polar	33892256
Alinamin,1TMS,isomer #1	CCCSSC(CCO[Si](C)(C)C)=C(C)N(C=O)CC1=CN=C(C)[NH]C1=N	2849.5	Standard non polar	33892256
Alinamin,1TMS,isomer #1	CCCSSC(CCO[Si](C)(C)C)=C(C)N(C=O)CC1=CN=C(C)[NH]C1=N	4627.5	Standard polar	33892256
Alinamin,1TMS,isomer #2	CCCSSC(CCO)=C(C)N(C=O)CC1=CN=C(C)N([Si](C)(C)C)C1=N	3131.4	Semi standard non polar	33892256
Alinamin,1TMS,isomer #2	CCCSSC(CCO)=C(C)N(C=O)CC1=CN=C(C)N([Si](C)(C)C)C1=N	2941.9	Standard non polar	33892256
Alinamin,1TMS,isomer #2	CCCSSC(CCO)=C(C)N(C=O)CC1=CN=C(C)N([Si](C)(C)C)C1=N	4702.3	Standard polar	33892256
Alinamin,1TMS,isomer #3	CCCSSC(CCO)=C(C)N(C=O)CC1=CN=C(C)[NH]C1=N[Si](C)(C)C	3011.3	Semi standard non polar	33892256
Alinamin,1TMS,isomer #3	CCCSSC(CCO)=C(C)N(C=O)CC1=CN=C(C)[NH]C1=N[Si](C)(C)C	2872.7	Standard non polar	33892256
Alinamin,1TMS,isomer #3	CCCSSC(CCO)=C(C)N(C=O)CC1=CN=C(C)[NH]C1=N[Si](C)(C)C	4550.8	Standard polar	33892256
Alinamin,2TMS,isomer #1	CCCSSC(CCO[Si](C)(C)C)=C(C)N(C=O)CC1=CN=C(C)N([Si](C)(C)C)C1=N	3119.9	Semi standard non polar	33892256
Alinamin,2TMS,isomer #1	CCCSSC(CCO[Si](C)(C)C)=C(C)N(C=O)CC1=CN=C(C)N([Si](C)(C)C)C1=N	2967.9	Standard non polar	33892256
Alinamin,2TMS,isomer #1	CCCSSC(CCO[Si](C)(C)C)=C(C)N(C=O)CC1=CN=C(C)N([Si](C)(C)C)C1=N	4346.4	Standard polar	33892256
Alinamin,2TMS,isomer #2	CCCSSC(CCO[Si](C)(C)C)=C(C)N(C=O)CC1=CN=C(C)[NH]C1=N[Si](C)(C)C	2984.4	Semi standard non polar	33892256
Alinamin,2TMS,isomer #2	CCCSSC(CCO[Si](C)(C)C)=C(C)N(C=O)CC1=CN=C(C)[NH]C1=N[Si](C)(C)C	2933.8	Standard non polar	33892256
Alinamin,2TMS,isomer #2	CCCSSC(CCO[Si](C)(C)C)=C(C)N(C=O)CC1=CN=C(C)[NH]C1=N[Si](C)(C)C	4274.4	Standard polar	33892256
Alinamin,2TMS,isomer #3	CCCSSC(CCO)=C(C)N(C=O)CC1=CN=C(C)N([Si](C)(C)C)C1=N[Si](C)(C)C	3101.5	Semi standard non polar	33892256
Alinamin,2TMS,isomer #3	CCCSSC(CCO)=C(C)N(C=O)CC1=CN=C(C)N([Si](C)(C)C)C1=N[Si](C)(C)C	2952.3	Standard non polar	33892256
Alinamin,2TMS,isomer #3	CCCSSC(CCO)=C(C)N(C=O)CC1=CN=C(C)N([Si](C)(C)C)C1=N[Si](C)(C)C	4254.5	Standard polar	33892256
Alinamin,3TMS,isomer #1	CCCSSC(CCO[Si](C)(C)C)=C(C)N(C=O)CC1=CN=C(C)N([Si](C)(C)C)C1=N[Si](C)(C)C	3110.9	Semi standard non polar	33892256
Alinamin,3TMS,isomer #1	CCCSSC(CCO[Si](C)(C)C)=C(C)N(C=O)CC1=CN=C(C)N([Si](C)(C)C)C1=N[Si](C)(C)C	2988.9	Standard non polar	33892256
Alinamin,3TMS,isomer #1	CCCSSC(CCO[Si](C)(C)C)=C(C)N(C=O)CC1=CN=C(C)N([Si](C)(C)C)C1=N[Si](C)(C)C	3948.4	Standard polar	33892256
Alinamin,1TBDMS,isomer #1	CCCSSC(CCO[Si](C)(C)C(C)(C)C)=C(C)N(C=O)CC1=CN=C(C)[NH]C1=N	3279.4	Semi standard non polar	33892256
Alinamin,1TBDMS,isomer #1	CCCSSC(CCO[Si](C)(C)C(C)(C)C)=C(C)N(C=O)CC1=CN=C(C)[NH]C1=N	3077.8	Standard non polar	33892256
Alinamin,1TBDMS,isomer #1	CCCSSC(CCO[Si](C)(C)C(C)(C)C)=C(C)N(C=O)CC1=CN=C(C)[NH]C1=N	4643.8	Standard polar	33892256
Alinamin,1TBDMS,isomer #2	CCCSSC(CCO)=C(C)N(C=O)CC1=CN=C(C)N([Si](C)(C)C(C)(C)C)C1=N	3353.1	Semi standard non polar	33892256
Alinamin,1TBDMS,isomer #2	CCCSSC(CCO)=C(C)N(C=O)CC1=CN=C(C)N([Si](C)(C)C(C)(C)C)C1=N	3145.9	Standard non polar	33892256
Alinamin,1TBDMS,isomer #2	CCCSSC(CCO)=C(C)N(C=O)CC1=CN=C(C)N([Si](C)(C)C(C)(C)C)C1=N	4580.0	Standard polar	33892256
Alinamin,1TBDMS,isomer #3	CCCSSC(CCO)=C(C)N(C=O)CC1=CN=C(C)[NH]C1=N[Si](C)(C)C(C)(C)C	3244.2	Semi standard non polar	33892256
Alinamin,1TBDMS,isomer #3	CCCSSC(CCO)=C(C)N(C=O)CC1=CN=C(C)[NH]C1=N[Si](C)(C)C(C)(C)C	3083.2	Standard non polar	33892256
Alinamin,1TBDMS,isomer #3	CCCSSC(CCO)=C(C)N(C=O)CC1=CN=C(C)[NH]C1=N[Si](C)(C)C(C)(C)C	4530.7	Standard polar	33892256
Alinamin,2TBDMS,isomer #1	CCCSSC(CCO[Si](C)(C)C(C)(C)C)=C(C)N(C=O)CC1=CN=C(C)N([Si](C)(C)C(C)(C)C)C1=N	3516.4	Semi standard non polar	33892256
Alinamin,2TBDMS,isomer #1	CCCSSC(CCO[Si](C)(C)C(C)(C)C)=C(C)N(C=O)CC1=CN=C(C)N([Si](C)(C)C(C)(C)C)C1=N	3370.1	Standard non polar	33892256
Alinamin,2TBDMS,isomer #1	CCCSSC(CCO[Si](C)(C)C(C)(C)C)=C(C)N(C=O)CC1=CN=C(C)N([Si](C)(C)C(C)(C)C)C1=N	4287.9	Standard polar	33892256
Alinamin,2TBDMS,isomer #2	CCCSSC(CCO[Si](C)(C)C(C)(C)C)=C(C)N(C=O)CC1=CN=C(C)[NH]C1=N[Si](C)(C)C(C)(C)C	3374.1	Semi standard non polar	33892256
Alinamin,2TBDMS,isomer #2	CCCSSC(CCO[Si](C)(C)C(C)(C)C)=C(C)N(C=O)CC1=CN=C(C)[NH]C1=N[Si](C)(C)C(C)(C)C	3322.5	Standard non polar	33892256
Alinamin,2TBDMS,isomer #2	CCCSSC(CCO[Si](C)(C)C(C)(C)C)=C(C)N(C=O)CC1=CN=C(C)[NH]C1=N[Si](C)(C)C(C)(C)C	4290.1	Standard polar	33892256
Alinamin,2TBDMS,isomer #3	CCCSSC(CCO)=C(C)N(C=O)CC1=CN=C(C)N([Si](C)(C)C(C)(C)C)C1=N[Si](C)(C)C(C)(C)C	3485.5	Semi standard non polar	33892256
Alinamin,2TBDMS,isomer #3	CCCSSC(CCO)=C(C)N(C=O)CC1=CN=C(C)N([Si](C)(C)C(C)(C)C)C1=N[Si](C)(C)C(C)(C)C	3360.9	Standard non polar	33892256
Alinamin,2TBDMS,isomer #3	CCCSSC(CCO)=C(C)N(C=O)CC1=CN=C(C)N([Si](C)(C)C(C)(C)C)C1=N[Si](C)(C)C(C)(C)C	4202.0	Standard polar	33892256
Alinamin,3TBDMS,isomer #1	CCCSSC(CCO[Si](C)(C)C(C)(C)C)=C(C)N(C=O)CC1=CN=C(C)N([Si](C)(C)C(C)(C)C)C1=N[Si](C)(C)C(C)(C)C	3666.4	Semi standard non polar	33892256
Alinamin,3TBDMS,isomer #1	CCCSSC(CCO[Si](C)(C)C(C)(C)C)=C(C)N(C=O)CC1=CN=C(C)N([Si](C)(C)C(C)(C)C)C1=N[Si](C)(C)C(C)(C)C	3533.5	Standard non polar	33892256
Alinamin,3TBDMS,isomer #1	CCCSSC(CCO[Si](C)(C)C(C)(C)C)=C(C)N(C=O)CC1=CN=C(C)N([Si](C)(C)C(C)(C)C)C1=N[Si](C)(C)C(C)(C)C	4004.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Alinamin GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dm-5954000000-8df1cd07186cd7a6851a	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alinamin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alinamin 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 - Alinamin 10V, Positive-QTOF	splash10-05g4-4779000000-0947f2b8de0bdd726ed3	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alinamin 20V, Positive-QTOF	splash10-00dl-8955000000-fa09ad3641a9597ca06a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alinamin 40V, Positive-QTOF	splash10-00di-5910000000-123803ce06f1ccc818bd	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alinamin 10V, Negative-QTOF	splash10-0a4i-1139000000-c7ae2ed5f0f1f129bbaf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alinamin 20V, Negative-QTOF	splash10-01y6-5090000000-703bee4dcd072debc554	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alinamin 40V, Negative-QTOF	splash10-0006-9320000000-d3f46c2f8db34d0cd014	2016-08-03	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	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

4793

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Alinamin (HMDB0256863)

MOL for HMDB0256863 (Alinamin)

3D MOL for HMDB0256863 (Alinamin)

3D SDF for HMDB0256863 (Alinamin)

3D-SDF for HMDB0256863 (Alinamin)

PDB for HMDB0256863 (Alinamin)

3D PDB for HMDB0256863 (Alinamin)

SMILES for HMDB0256863 (Alinamin)

INCHI for HMDB0256863 (Alinamin)

Structure for HMDB0256863 (Alinamin)

3D Structure for HMDB0256863 (Alinamin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra