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Showing metabocard for Rapalexin B (HMDB0302105)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 06:37:20 UTC
Update Date2021-09-23 06:37:20 UTC
HMDB IDHMDB0302105
Secondary Accession NumbersNone
Metabolite Identification
Common NameRapalexin B
DescriptionRapalexin b is a member of the class of compounds known as hydroxyindoles. Hydroxyindoles are organic compounds containing an indole moiety that carries a hydroxyl group. Rapalexin b is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Rapalexin b can be found in chinese cabbage, which makes rapalexin b a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302105 (Rapalexin B)


  Mrv0541 02241212262D          

 15 16  0  0  0  0            999 V2000
   -1.7679    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4823    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4823   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7679   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2688    0.6675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2688   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2161    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7679   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0138   -1.4520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226   -1.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6476   -1.4511    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1968   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  2  0  0  0  0
  3 15  1  0  0  0  0
M  END
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3D MOL for HMDB0302105 (Rapalexin B)

HMDB0302105
     RDKit          3D
Rapalexin B
 23 24  0  0  0  0  0  0  0  0999 V2000
    2.6940   -0.8556    0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5148   -0.6491    0.9976 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2543   -0.7525    0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4338   -1.9472    0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1756   -3.0620    0.9659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6906   -2.0312   -0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2236   -0.8877   -0.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5700    0.3295   -0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8799    1.5633   -1.1294 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8732    2.4156   -0.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1202    1.7046   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3532    2.1880    0.2251 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    3.1484    1.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    3.8338    2.4877 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3183    0.3898   -0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2654    0.0674    0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3273   -1.5721    0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4387   -1.2840   -0.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2918   -3.9595    0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2310   -2.9903   -0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2125   -0.9200   -1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7975    1.7841   -1.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8491    3.4865   -1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  2  0
 11 15  1  0
 15  3  1  0
 15  8  2  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
  9 22  1  0
 10 23  1  0
M  END
Download

3D SDF for HMDB0302105 (Rapalexin B)


  Mrv0541 02241212262D          

 15 16  0  0  0  0            999 V2000
   -1.7679    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4823    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4823   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7679   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2688    0.6675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2688   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2161    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7679   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0138   -1.4520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226   -1.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6476   -1.4511    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1968   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  2  0  0  0  0
  3 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302105

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C2C(NC=C2N=C=S)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H8N2O2S/c1-14-10-8(13)3-2-6-9(10)7(4-11-6)12-5-15/h2-4,11,13H,1H3

> <INCHI_KEY>
RIANPHYYVJUMIF-UHFFFAOYSA-N

> <FORMULA>
C10H8N2O2S

> <MOLECULAR_WEIGHT>
220.248

> <EXACT_MASS>
220.0306482

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.940631558609546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-isothiocyanato-4-methoxy-1H-indol-5-ol

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
2.632596448666667

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.283477635367621

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.164287858613925

> <JCHEM_PKA_STRONGEST_BASIC>
-0.34825676327159616

> <JCHEM_POLAR_SURFACE_AREA>
57.61

> <JCHEM_REFRACTIVITY>
62.6515

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-isothiocyanato-4-methoxy-1H-indol-5-ol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0302105 (Rapalexin B)

HMDB0302105
     RDKit          3D
Rapalexin B
 23 24  0  0  0  0  0  0  0  0999 V2000
    2.6940   -0.8556    0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5148   -0.6491    0.9976 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2543   -0.7525    0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4338   -1.9472    0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1756   -3.0620    0.9659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6906   -2.0312   -0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2236   -0.8877   -0.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5700    0.3295   -0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8799    1.5633   -1.1294 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8732    2.4156   -0.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1202    1.7046   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3532    2.1880    0.2251 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    3.1484    1.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    3.8338    2.4877 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3183    0.3898   -0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2654    0.0674    0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3273   -1.5721    0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4387   -1.2840   -0.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2918   -3.9595    0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2310   -2.9903   -0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2125   -0.9200   -1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7975    1.7841   -1.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8491    3.4865   -1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  2  0
 11 15  1  0
 15  3  1  0
 15  8  2  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
  9 22  1  0
 10 23  1  0
M  END
Download

PDB for HMDB0302105 (Rapalexin B)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -3.300   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.634   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.634  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.300  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.966  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.966   0.770   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -0.502   1.246   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -0.502  -1.246   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.403   0.000   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.300  -3.080   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.966  -3.850   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -0.026  -2.710   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       1.536  -2.701   0.000  0.00  0.00           C+0
HETATM   14  S   UNK     0       3.076  -2.709   0.000  0.00  0.00           S+0
HETATM   15  O   UNK     0      -5.967  -1.540   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   15                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6    9                                                       
CONECT    8    5    9   12                                                  
CONECT    9    7    8                                                       
CONECT   10    4   11                                                       
CONECT   11   10                                                            
CONECT   12    8   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15    3                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END
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3D PDB for HMDB0302105 (Rapalexin B)

COMPND    HMDB0302105
HETATM    1  C1  UNL     1       2.694  -0.856   0.234  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.515  -0.649   0.998  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.254  -0.752   0.435  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.434  -1.947   0.408  1.00  0.00           C  
HETATM    5  O2  UNL     1       0.176  -3.062   0.966  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.691  -2.031  -0.158  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.224  -0.888  -0.687  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.570   0.329  -0.682  1.00  0.00           C  
HETATM    9  N1  UNL     1      -1.880   1.563  -1.129  1.00  0.00           N  
HETATM   10  C7  UNL     1      -0.873   2.416  -0.869  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.120   1.705  -0.231  1.00  0.00           C  
HETATM   12  N2  UNL     1       1.353   2.188   0.225  1.00  0.00           N  
HETATM   13  C9  UNL     1       1.395   3.148   1.077  1.00  0.00           C  
HETATM   14  S1  UNL     1       1.833   3.834   2.488  1.00  0.00           S  
HETATM   15  C10 UNL     1      -0.318   0.390  -0.113  1.00  0.00           C  
HETATM   16  H1  UNL     1       3.265   0.067   0.079  1.00  0.00           H  
HETATM   17  H2  UNL     1       3.327  -1.572   0.799  1.00  0.00           H  
HETATM   18  H3  UNL     1       2.439  -1.284  -0.760  1.00  0.00           H  
HETATM   19  H4  UNL     1      -0.292  -3.959   0.968  1.00  0.00           H  
HETATM   20  H5  UNL     1      -2.231  -2.990  -0.174  1.00  0.00           H  
HETATM   21  H6  UNL     1      -3.213  -0.920  -1.141  1.00  0.00           H  
HETATM   22  H7  UNL     1      -2.797   1.784  -1.612  1.00  0.00           H  
HETATM   23  H8  UNL     1      -0.849   3.486  -1.121  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3
CONECT    3    4    4   15
CONECT    4    5    6
CONECT    5   19
CONECT    6    7    7   20
CONECT    7    8   21
CONECT    8    9   15   15
CONECT    9   10   22
CONECT   10   11   11   23
CONECT   11   12   15
CONECT   12   13   13
CONECT   13   14   14
END
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SMILES for HMDB0302105 (Rapalexin B)

COC1=C2C(NC=C2N=C=S)=CC=C1O
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INCHI for HMDB0302105 (Rapalexin B)

InChI=1S/C10H8N2O2S/c1-14-10-8(13)3-2-6-9(10)7(4-11-6)12-5-15/h2-4,11,13H,1H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H8N2O2S
Average Molecular Weight220.248
Monoisotopic Molecular Weight220.0306482
IUPAC Name3-isothiocyanato-4-methoxy-1H-indol-5-ol
Traditional Name3-isothiocyanato-4-methoxy-1H-indol-5-ol
CAS Registry NumberNot Available
SMILES
COC1=C2C(NC=C2N=C=S)=CC=C1O
InChI Identifier
InChI=1S/C10H8N2O2S/c1-14-10-8(13)3-2-6-9(10)7(4-11-6)12-5-15/h2-4,11,13H,1H3
InChI KeyRIANPHYYVJUMIF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroxyindoles. These are organic compounds containing an indole moiety that carries a hydroxyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassHydroxyindoles
Direct ParentHydroxyindoles
Alternative Parents
Substituents
  • Hydroxyindole
  • Indole
  • Anisole
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Substituted pyrrole
  • Benzenoid
  • Pyrrole
  • Heteroaromatic compound
  • Isothiocyanate
  • Organic 1,3-dipolar compound
  • Azacycle
  • Ether
  • Propargyl-type 1,3-dipolar organic compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
PropertyValueSource
logP2.7ALOGPS
logP2.63ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)9.16ChemAxon
pKa (Strongest Basic)-0.35ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.61 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity62.65 m³·mol⁻¹ChemAxon
Polarizability21.94 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+146.2632859911
AllCCS[M+H-H2O]+142.17932859911
AllCCS[M+Na]+151.15232859911
AllCCS[M+NH4]+150.05832859911
AllCCS[M-H]-144.83832859911
AllCCS[M+Na-2H]-144.93432859911
AllCCS[M+HCOO]-145.12932859911
DeepCCS[M+H]+143.56830932474
DeepCCS[M-H]-141.20530932474
DeepCCS[M-2H]-175.55930932474
DeepCCS[M+Na]+150.46630932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20229.4907 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.47 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1811.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid330.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid118.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid197.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid241.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid500.6 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid492.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)112.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid956.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid261.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1088.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid310.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid449.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate468.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA315.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water143.1 seconds40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Rapalexin B,2TMS,isomer #1COC1=C(O[Si](C)(C)C)C=CC2=C1C(N=C=S)=CN2[Si](C)(C)C2292.1Semi standard non polar33892256
Rapalexin B,2TMS,isomer #1COC1=C(O[Si](C)(C)C)C=CC2=C1C(N=C=S)=CN2[Si](C)(C)C2426.1Standard non polar33892256
Rapalexin B,2TMS,isomer #1COC1=C(O[Si](C)(C)C)C=CC2=C1C(N=C=S)=CN2[Si](C)(C)C3087.6Standard polar33892256
Rapalexin B,2TBDMS,isomer #1COC1=C(O[Si](C)(C)C(C)(C)C)C=CC2=C1C(N=C=S)=CN2[Si](C)(C)C(C)(C)C2655.3Semi standard non polar33892256
Rapalexin B,2TBDMS,isomer #1COC1=C(O[Si](C)(C)C(C)(C)C)C=CC2=C1C(N=C=S)=CN2[Si](C)(C)C(C)(C)C2832.0Standard non polar33892256
Rapalexin B,2TBDMS,isomer #1COC1=C(O[Si](C)(C)C(C)(C)C)C=CC2=C1C(N=C=S)=CN2[Si](C)(C)C(C)(C)C3138.5Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rapalexin B 10V, Positive-QTOFsplash10-00di-0090000000-bd2c631635f44a305cbc2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rapalexin B 20V, Positive-QTOFsplash10-00di-0490000000-171bda3a96dbd4f85af72016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rapalexin B 40V, Positive-QTOFsplash10-001i-5900000000-abf0b1ba3e85c1a987522016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rapalexin B 10V, Negative-QTOFsplash10-014i-0090000000-6c2aa309792538f539952016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rapalexin B 20V, Negative-QTOFsplash10-014i-0190000000-1f0a52260072b1e0e1a02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rapalexin B 40V, Negative-QTOFsplash10-0pi9-5930000000-8ea56e760658f117b61c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rapalexin B 10V, Positive-QTOFsplash10-00di-0390000000-6f9d9d05b78c459065902021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rapalexin B 20V, Positive-QTOFsplash10-00di-0690000000-437abd66b01cedbcd72f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rapalexin B 40V, Positive-QTOFsplash10-0aym-2910000000-028a06a24f33b165074e2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rapalexin B 10V, Negative-QTOFsplash10-014i-0090000000-972d1c8595c17b48fea02021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rapalexin B 20V, Negative-QTOFsplash10-016r-2890000000-f1be92317ce63b63ad9f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rapalexin B 40V, Negative-QTOFsplash10-0a4j-9720000000-09da99d9da81b0ae80c52021-10-21Wishart 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 IDFDB001863
KNApSAcK IDC00034194
Chemspider ID17260026
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16102149
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