Hmdb loader

Showing metabocard for E-Ajoene (HMDB0304671)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 11:33:04 UTC
Update Date2021-09-24 11:33:04 UTC
HMDB IDHMDB0304671
Secondary Accession NumbersNone
Metabolite Identification
Common NameE-Ajoene
DescriptionE-Ajoene belongs to the class of organic compounds known as sulfoxides. Sulfoxides are compounds containing a sulfoxide functional group, with the structure RS(=O)R' (R,R' not H). Based on a literature review a significant number of articles have been published on E-Ajoene.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304671 (E-Ajoene)

  Mrv1652301212022263D          

 13 12  0  0  0  0            999 V2000
    5.4022   -0.3155    1.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4814    0.2217   -0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3746   -0.0909   -0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4627    1.0378   -0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4201   -1.3618   -0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4015    0.8644   -0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6939   -0.6796   -0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6917    1.1318    0.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7729   -0.9109   -0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1793    1.7904   -0.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3735   -0.0730   -1.7669 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2402   -1.4822   -0.6461 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0101    0.6937    0.5663 S   0  0  1  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 13  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0304671 (E-Ajoene)

HMDB0304671
     RDKit          3D
E-Ajoene
 27 26  0  0  0  0  0  0  0  0999 V2000
   -5.3464    0.7398   -0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1635   -0.5491   -0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1181   -1.3643   -0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2421   -0.2825   -1.9419 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1912    1.1757   -0.7886 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5813    0.5398   -0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1623    0.2120    0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2313   -0.3244    0.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0604   -0.3885   -0.6313 S   0  0  0  0  0  4  0  0  0  0  0  0
    2.3759    1.1091   -0.8903 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7127   -1.0488   -0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4125   -0.1478    0.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5641    0.4221    0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7280    1.2400   -1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1069    1.3152    0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8139   -1.0185    0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5745   -2.2399   -1.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4533   -1.7710   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1095    0.4122   -1.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8478    0.3388    1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946    0.3571    1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1480   -1.3297    1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2826   -1.0388   -1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6426   -2.0833    0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9327    0.0290    1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0274    0.2411   -0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0348    1.0654    1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  9  8  1  1
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  3
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
 11 23  1  0
 11 24  1  0
 12 25  1  0
 13 26  1  0
 13 27  1  0
M  END
Download

3D SDF for HMDB0304671 (E-Ajoene)

  Mrv1652301212022263D          

 13 12  0  0  0  0            999 V2000
    5.4022   -0.3155    1.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4814    0.2217   -0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3746   -0.0909   -0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4627    1.0378   -0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4201   -1.3618   -0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4015    0.8644   -0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6939   -0.6796   -0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6917    1.1318    0.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7729   -0.9109   -0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1793    1.7904   -0.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3735   -0.0730   -1.7669 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2402   -1.4822   -0.6461 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0101    0.6937    0.5663 S   0  0  1  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 13  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304671

> <DATABASE_NAME>
hmdb

> <SMILES>
C=CCSS\C=C\C[S@@](=O)CC=C

> <INCHI_IDENTIFIER>
InChI=1S/C9H14OS3/c1-3-6-11-12-7-5-9-13(10)8-4-2/h3-5,7H,1-2,6,8-9H2/b7-5+/t13-/m0/s1

> <INCHI_KEY>
IXELFRRANAOWSF-IYNGYCSASA-N

> <FORMULA>
C9H14OS3

> <MOLECULAR_WEIGHT>
234.39

> <EXACT_MASS>
234.020678593

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
24.544123452542486

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[(1E)-3-[(S)-prop-2-ene-1-sulfinyl]prop-1-en-1-yl]disulfanyl}prop-1-ene

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
1.6583815063333331

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.691931757282898

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.895368887883308

> <JCHEM_PKA_STRONGEST_BASIC>
-8.104671555947204

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
69.00370000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(1E)-3-[(S)-prop-2-ene-1-sulfinyl]prop-1-en-1-yl]disulfanyl}prop-1-ene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0304671 (E-Ajoene)

HMDB0304671
     RDKit          3D
E-Ajoene
 27 26  0  0  0  0  0  0  0  0999 V2000
   -5.3464    0.7398   -0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1635   -0.5491   -0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1181   -1.3643   -0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2421   -0.2825   -1.9419 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1912    1.1757   -0.7886 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5813    0.5398   -0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1623    0.2120    0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2313   -0.3244    0.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0604   -0.3885   -0.6313 S   0  0  0  0  0  4  0  0  0  0  0  0
    2.3759    1.1091   -0.8903 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7127   -1.0488   -0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4125   -0.1478    0.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5641    0.4221    0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7280    1.2400   -1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1069    1.3152    0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8139   -1.0185    0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5745   -2.2399   -1.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4533   -1.7710   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1095    0.4122   -1.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8478    0.3388    1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946    0.3571    1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1480   -1.3297    1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2826   -1.0388   -1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6426   -2.0833    0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9327    0.0290    1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0274    0.2411   -0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0348    1.0654    1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  9  8  1  1
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  3
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
 11 23  1  0
 11 24  1  0
 12 25  1  0
 13 26  1  0
 13 27  1  0
M  END
Download

PDB for HMDB0304671 (E-Ajoene)

HEADER    PROTEIN                                 21-JAN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JAN-20         0                                  
HETATM    1  C   UNK     0       5.402  -0.316   1.275  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.481   0.222  -0.483  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.375  -0.091  -0.018  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.463   1.038  -0.370  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.420  -1.362  -0.362  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.402   0.864  -0.592  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.694  -0.680  -0.189  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.692   1.132   0.905  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.773  -0.911  -0.063  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.179   1.790  -0.010  0.00  0.00           O+0
HETATM   11  S   UNK     0       3.373  -0.073  -1.767  0.00  0.00           S+0
HETATM   12  S   UNK     0       2.240  -1.482  -0.646  0.00  0.00           S+0
HETATM   13  S   UNK     0      -2.010   0.694   0.566  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    6                                                       
CONECT    4    2    8                                                       
CONECT    5    7    9                                                       
CONECT    6    3   11                                                       
CONECT    7    5   12                                                       
CONECT    8    4   13                                                       
CONECT    9    5   13                                                       
CONECT   10   13                                                            
CONECT   11    6   12                                                       
CONECT   12    7   11                                                       
CONECT   13    8    9   10                                                  
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
Download

3D PDB for HMDB0304671 (E-Ajoene)

COMPND    HMDB0304671
HETATM    1  C1  UNL     1      -5.346   0.740  -0.374  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.164  -0.549  -0.108  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.118  -1.364  -0.785  1.00  0.00           C  
HETATM    4  S1  UNL     1      -3.242  -0.283  -1.942  1.00  0.00           S  
HETATM    5  S2  UNL     1      -2.191   1.176  -0.789  1.00  0.00           S  
HETATM    6  C4  UNL     1      -0.581   0.540  -0.429  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.162   0.212   0.779  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.231  -0.324   0.994  1.00  0.00           C  
HETATM    9  S3  UNL     1       2.060  -0.389  -0.631  1.00  0.00           S  
HETATM   10  O1  UNL     1       2.376   1.109  -0.890  1.00  0.00           O  
HETATM   11  C7  UNL     1       3.713  -1.049  -0.212  1.00  0.00           C  
HETATM   12  C8  UNL     1       4.413  -0.148   0.743  1.00  0.00           C  
HETATM   13  C9  UNL     1       5.564   0.422   0.457  1.00  0.00           C  
HETATM   14  H1  UNL     1      -4.728   1.240  -1.102  1.00  0.00           H  
HETATM   15  H2  UNL     1      -6.107   1.315   0.124  1.00  0.00           H  
HETATM   16  H3  UNL     1      -5.814  -1.019   0.641  1.00  0.00           H  
HETATM   17  H4  UNL     1      -4.574  -2.240  -1.298  1.00  0.00           H  
HETATM   18  H5  UNL     1      -3.453  -1.771  -0.001  1.00  0.00           H  
HETATM   19  H6  UNL     1       0.110   0.412  -1.266  1.00  0.00           H  
HETATM   20  H7  UNL     1      -0.848   0.339   1.607  1.00  0.00           H  
HETATM   21  H8  UNL     1       1.795   0.357   1.689  1.00  0.00           H  
HETATM   22  H9  UNL     1       1.148  -1.330   1.414  1.00  0.00           H  
HETATM   23  H10 UNL     1       4.283  -1.039  -1.164  1.00  0.00           H  
HETATM   24  H11 UNL     1       3.643  -2.083   0.155  1.00  0.00           H  
HETATM   25  H12 UNL     1       3.933   0.029   1.706  1.00  0.00           H  
HETATM   26  H13 UNL     1       6.027   0.241  -0.492  1.00  0.00           H  
HETATM   27  H14 UNL     1       6.035   1.065   1.174  1.00  0.00           H  
CONECT    1    2    2   14   15
CONECT    2    3   16
CONECT    3    4   17   18
CONECT    4    5
CONECT    5    6
CONECT    6    7    7   19
CONECT    7    8   20
CONECT    8    9   21   22
CONECT    9   10   10   11
CONECT   11   12   23   24
CONECT   12   13   13   25
CONECT   13   26   27
END
Download

SMILES for HMDB0304671 (E-Ajoene)

C=CCSS\C=C\C[S@@](=O)CC=C
Download

INCHI for HMDB0304671 (E-Ajoene)

InChI=1S/C9H14OS3/c1-3-6-11-12-7-5-9-13(10)8-4-2/h3-5,7H,1-2,6,8-9H2/b7-5+/t13-/m0/s1
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
3-{[(1E)-3-[(S)-prop-2-ene-1-sulphinyl]prop-1-en-1-yl]disulphanyl}prop-1-eneHMDB
Chemical FormulaC9H14OS3
Average Molecular Weight234.39
Monoisotopic Molecular Weight234.020678593
IUPAC Name3-{[(1E)-3-[(S)-prop-2-ene-1-sulfinyl]prop-1-en-1-yl]disulfanyl}prop-1-ene
Traditional Name3-{[(1E)-3-[(S)-prop-2-ene-1-sulfinyl]prop-1-en-1-yl]disulfanyl}prop-1-ene
CAS Registry NumberNot Available
SMILES
C=CCSS\C=C\C[S@@](=O)CC=C
InChI Identifier
InChI=1S/C9H14OS3/c1-3-6-11-12-7-5-9-13(10)8-4-2/h3-5,7H,1-2,6,8-9H2/b7-5+/t13-/m0/s1
InChI KeyIXELFRRANAOWSF-IYNGYCSASA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sulfoxides. Sulfoxides are compounds containing a sulfoxide functional group, with the structure RS(=O)R' (R,R' not H).
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassSulfoxides
Sub ClassNot Available
Direct ParentSulfoxides
Alternative Parents
Substituents
  • Allyl sulfur compound
  • Sulfoxide
  • Organic disulfide
  • Sulfenyl compound
  • Sulfinyl compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - E-Ajoene 10V, Positive-QTOFsplash10-000i-5940000000-2ff7b7a62d176c1fb3832021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - E-Ajoene 20V, Positive-QTOFsplash10-0079-9400000000-cb9a19f42f5eeb7c89082021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - E-Ajoene 40V, Positive-QTOFsplash10-00di-9000000000-c468260d51fc7a1b3b0d2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - E-Ajoene 10V, Negative-QTOFsplash10-00di-9310000000-a37b89564227f0a2bab02021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - E-Ajoene 20V, Negative-QTOFsplash10-00dr-9200000000-110a3f385d2a123a74ca2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - E-Ajoene 40V, Negative-QTOFsplash10-000i-9100000000-1d553532a99796a2a70b2021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID34988447
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAjoene
METLIN IDNot Available
PubChem Compound76962525
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available