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Showing metabocard for Sinalexin (HMDB0032026)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:47:20 UTC
Update Date2023-02-21 17:21:29 UTC
HMDB IDHMDB0032026
Secondary Accession Numbers
  • HMDB32026
Metabolite Identification
Common NameSinalexin
DescriptionSinalexin belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole. Based on a literature review very few articles have been published on Sinalexin.
Structure
Data?1677000089
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032026 (Sinalexin)


  Mrv0541 05061306182D          

 14 16  0  0  0  0            999 V2000
    1.5571    4.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1008    2.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3402    2.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2973    1.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7762    3.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2507    1.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7333    2.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085    2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9727    3.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6381    3.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5739    2.4223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2959    3.7260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2796    4.5508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8133    3.2118    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  6  2  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  1  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032026 (Sinalexin)

HMDB0032026
     RDKit          3D
Sinalexin
 22 24  0  0  0  0  0  0  0  0999 V2000
    2.7722    1.9093   -0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6083    1.7748    0.5020 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8292    0.6650    0.3105 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4884    0.5243    0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590    1.5135    0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7659    1.1355    0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1128   -0.1722    0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1300   -1.1216   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8041   -0.7992    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4031   -1.5290   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8240   -2.8140   -0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1327   -3.0310   -0.1982 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054   -1.5162    0.0502 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3686   -0.5861    0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5344    2.4608    0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4797    2.5240   -1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1127    0.9305   -0.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1680    2.5548    0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5310    1.8804    0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1462   -0.4690   -0.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3896   -2.1533   -0.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1248   -3.6812   -0.3617 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14  3  1  0
  9  4  1  0
 14 10  2  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
 11 22  1  0
M  END
Download

3D SDF for HMDB0032026 (Sinalexin)


  Mrv0541 05061306182D          

 14 16  0  0  0  0            999 V2000
    1.5571    4.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1008    2.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3402    2.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2973    1.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7762    3.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2507    1.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7333    2.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085    2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9727    3.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6381    3.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5739    2.4223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2959    3.7260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2796    4.5508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8133    3.2118    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  6  2  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  1  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032026

> <DATABASE_NAME>
hmdb

> <SMILES>
CON1C2=C(C=NS2)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C10H8N2OS/c1-13-12-9-5-3-2-4-7(9)8-6-11-14-10(8)12/h2-6H,1H3

> <INCHI_KEY>
MCKJZUFMGOTAKT-UHFFFAOYSA-N

> <FORMULA>
C10H8N2OS

> <MOLECULAR_WEIGHT>
204.248

> <EXACT_MASS>
204.035733578

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
20.658694738689526

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-methoxy-8H-[1,2]thiazolo[5,4-b]indole

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
2.121458345

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.6174863947416181

> <JCHEM_POLAR_SURFACE_AREA>
27.05

> <JCHEM_REFRACTIVITY>
55.99529999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-methoxy-[1,2]thiazolo[5,4-b]indole

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032026 (Sinalexin)

HMDB0032026
     RDKit          3D
Sinalexin
 22 24  0  0  0  0  0  0  0  0999 V2000
    2.7722    1.9093   -0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6083    1.7748    0.5020 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8292    0.6650    0.3105 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4884    0.5243    0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590    1.5135    0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7659    1.1355    0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1128   -0.1722    0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1300   -1.1216   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8041   -0.7992    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4031   -1.5290   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8240   -2.8140   -0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1327   -3.0310   -0.1982 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054   -1.5162    0.0502 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3686   -0.5861    0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5344    2.4608    0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4797    2.5240   -1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1127    0.9305   -0.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1680    2.5548    0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5310    1.8804    0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1462   -0.4690   -0.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3896   -2.1533   -0.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1248   -3.6812   -0.3617 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14  3  1  0
  9  4  1  0
 14 10  2  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
 11 22  1  0
M  END
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PDB for HMDB0032026 (Sinalexin)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.907   9.239   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.655   3.827   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.102   5.301   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.155   3.477   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.049   6.425   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.335   3.641   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.102   4.601   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.563   4.571   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.549   6.075   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.058   6.026   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       1.071   4.522   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       4.286   6.955   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0       4.255   8.495   0.000  0.00  0.00           O+0
HETATM   14  S   UNK     0       1.518   5.995   0.000  0.00  0.00           S+0
CONECT    1   13                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    7                                                       
CONECT    5    3    9                                                       
CONECT    6    8   11                                                       
CONECT    7    4    8    9                                                  
CONECT    8    6    7   10                                                  
CONECT    9    5    7   12                                                  
CONECT   10    8   12   14                                                  
CONECT   11    6   14                                                       
CONECT   12    9   10   13                                                  
CONECT   13    1   12                                                       
CONECT   14   10   11                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   32    0
END
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3D PDB for HMDB0032026 (Sinalexin)

COMPND    HMDB0032026
HETATM    1  C1  UNL     1       2.772   1.909  -0.282  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.608   1.775   0.502  1.00  0.00           O  
HETATM    3  N1  UNL     1       0.829   0.665   0.311  1.00  0.00           N  
HETATM    4  C2  UNL     1      -0.488   0.524   0.246  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.459   1.513   0.362  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.766   1.135   0.262  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.113  -0.172   0.055  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.130  -1.122  -0.054  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.804  -0.799   0.038  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.403  -1.529  -0.031  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.824  -2.814  -0.209  1.00  0.00           C  
HETATM   12  N2  UNL     1       2.133  -3.031  -0.198  1.00  0.00           N  
HETATM   13  S1  UNL     1       2.805  -1.516   0.050  1.00  0.00           S  
HETATM   14  C10 UNL     1       1.369  -0.586   0.142  1.00  0.00           C  
HETATM   15  H1  UNL     1       3.534   2.461   0.326  1.00  0.00           H  
HETATM   16  H2  UNL     1       2.480   2.524  -1.181  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.113   0.930  -0.611  1.00  0.00           H  
HETATM   18  H4  UNL     1      -1.168   2.555   0.527  1.00  0.00           H  
HETATM   19  H5  UNL     1      -3.531   1.880   0.348  1.00  0.00           H  
HETATM   20  H6  UNL     1      -4.146  -0.469  -0.023  1.00  0.00           H  
HETATM   21  H7  UNL     1      -2.390  -2.153  -0.217  1.00  0.00           H  
HETATM   22  H8  UNL     1       0.125  -3.681  -0.362  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3
CONECT    3    4   14
CONECT    4    5    5    9
CONECT    5    6   18
CONECT    6    7    7   19
CONECT    7    8   20
CONECT    8    9    9   21
CONECT    9   10
CONECT   10   11   14   14
CONECT   11   12   12   22
CONECT   12   13
CONECT   13   14
END
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SMILES for HMDB0032026 (Sinalexin)

CON1C2=C(C=NS2)C2=CC=CC=C12
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INCHI for HMDB0032026 (Sinalexin)

InChI=1S/C10H8N2OS/c1-13-12-9-5-3-2-4-7(9)8-6-11-14-10(8)12/h2-6H,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
8-Methoxy-8H-isothiazolo[5,4-b]indoleHMDB
SinalexinMeSH
Chemical FormulaC10H8N2OS
Average Molecular Weight204.248
Monoisotopic Molecular Weight204.035733578
IUPAC Name8-methoxy-8H-[1,2]thiazolo[5,4-b]indole
Traditional Name8-methoxy-[1,2]thiazolo[5,4-b]indole
CAS Registry NumberNot Available
SMILES
CON1C2=C(C=NS2)C2=CC=CC=C12
InChI Identifier
InChI=1S/C10H8N2OS/c1-13-12-9-5-3-2-4-7(9)8-6-11-14-10(8)12/h2-6H,1H3
InChI KeyMCKJZUFMGOTAKT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassIndoles
Direct ParentIndoles
Alternative Parents
Substituents
  • Indole
  • Benzenoid
  • Substituted pyrrole
  • Heteroaromatic compound
  • Thiazole
  • Pyrrole
  • Azole
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
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
PropertyValueSource
Water Solubility0.3 g/LALOGPS
logP2.46ALOGPS
logP2.12ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)0.62ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area27.05 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity56 m³·mol⁻¹ChemAxon
Polarizability20.66 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+141.71231661259
DarkChem[M-H]-141.63631661259
DeepCCS[M-2H]-167.60630932474
DeepCCS[M+Na]+143.12230932474
AllCCS[M+H]+141.432859911
AllCCS[M+H-H2O]+137.132859911
AllCCS[M+NH4]+145.532859911
AllCCS[M+Na]+146.632859911
AllCCS[M-H]-142.432859911
AllCCS[M+Na-2H]-142.232859911
AllCCS[M+HCOO]-142.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
SinalexinCON1C2=C(C=NS2)C2=CC=CC=C122703.0Standard polar33892256
SinalexinCON1C2=C(C=NS2)C2=CC=CC=C121835.2Standard non polar33892256
SinalexinCON1C2=C(C=NS2)C2=CC=CC=C121949.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Sinalexin GC-MS (Non-derivatized) - 70eV, Positivesplash10-0umi-1930000000-74012f5903d3c2e64c8f2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sinalexin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sinalexin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sinalexin 10V, Positive-QTOFsplash10-0a4i-0090000000-b0f2295af301c5279f582015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sinalexin 20V, Positive-QTOFsplash10-0a4i-0290000000-209b330226d93e55b3732015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sinalexin 40V, Positive-QTOFsplash10-00di-1900000000-9e406388d1472e1cd1902015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sinalexin 10V, Negative-QTOFsplash10-0udi-0190000000-a371152db8acb12e75882015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sinalexin 20V, Negative-QTOFsplash10-00b9-1910000000-d4f4db1398bfd2404a512015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sinalexin 40V, Negative-QTOFsplash10-006t-1900000000-fc6011be70c16f70e4172015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sinalexin 10V, Positive-QTOFsplash10-0a4i-0090000000-4eed7c6d8c356728dd6d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sinalexin 20V, Positive-QTOFsplash10-0a4i-0090000000-4eed7c6d8c356728dd6d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sinalexin 40V, Positive-QTOFsplash10-0a4i-0090000000-d8b7e9cf02ba94e1981a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sinalexin 10V, Negative-QTOFsplash10-0udi-0090000000-f6d73d03e12d5fdebb7b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sinalexin 20V, Negative-QTOFsplash10-0uk9-0690000000-6470ee716cf72657a5fe2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sinalexin 40V, Negative-QTOFsplash10-00di-0910000000-d27f30e173b4af3bbede2021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB008725
KNApSAcK IDC00026994
Chemspider ID30776933
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85760249
PDB IDNot Available
ChEBI ID173569
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 References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .