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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:47:00 UTC

Update Date

2022-03-07 02:53:12 UTC

HMDB ID

HMDB0031981

Secondary Accession Numbers

HMDB31981

Metabolite Identification

Common Name

Niazidin

Description

Niazidin is a glycoside that has been isolated from the fresh pods of Moringa oleifera (horseradish tree). Niazidin is found in fats and oils.

Structure

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

HMDB0031981
     RDKit          3D
Niazidin
 42 43  0  0  0  0  0  0  0  0999 V2000
   -4.0075    1.5747    1.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5391    0.4259    0.5383 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6936    0.9880   -0.4467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8860   -0.0618   -0.9086 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0090   -0.3804    0.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3454   -0.2880    0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0082    0.1477   -1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4015    0.2409   -1.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1187   -0.1134    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6155   -0.0365    0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0115    0.4978    1.3090 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4100    0.6629    1.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8898    1.2678    3.0202 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3615    0.3295    0.6381 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4383    0.8736   -0.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5218    1.3279   -1.6724 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4794   -0.5573    1.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1112   -0.6474    1.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7753   -1.2621   -1.2803 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2546   -1.9686   -2.3409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1499   -0.6912   -1.5592 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0230    0.4293   -2.3993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6929   -0.2382   -0.1965 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1187   -1.3996    0.4510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3501    2.3881    0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1263    1.9404    1.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7595    1.2757    2.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9344   -0.2906    1.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4457    0.3008   -1.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4904    0.4497   -1.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8616    0.5909   -1.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9855   -1.0689   -0.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9476    0.6174   -0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3024    0.7559    2.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0516   -0.8474    2.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5614   -0.9896    2.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8767   -1.8966   -0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7581   -2.7814   -2.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8150   -1.4020   -2.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6862    1.1162   -2.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5276    0.4632   -0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4843   -1.7433    1.1045 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  3  0
  9 17  1  0
 17 18  2  0
  4 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23  2  1  0
 18  6  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  1
  4 29  1  6
  7 30  1  0
  8 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  1
 20 38  1  0
 21 39  1  6
 22 40  1  0
 23 41  1  6
 24 42  1  0
M  END


  Mrv1652309272007352D          

 24 25  0  0  0  0            999 V2000
10015.510210016.4768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10018.368410018.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10019.083810017.7136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10019.797110018.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10020.510310017.7136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10021.225710018.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10021.939010017.7136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10019.797110018.9505    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10014.084110015.6521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10012.653710016.4768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10014.084110018.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.653710018.1259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10017.654510017.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10016.940110018.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10016.225510017.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10016.225510016.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10016.939910016.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10017.654510016.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.082710018.1267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10013.368010017.7142    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10013.368010016.8891    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10014.082710016.4767    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10014.797210016.8891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10014.797210017.7142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  1 16  1  0  0  0  0
 13  2  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 23 24  1  0  0  0  0
 23  1  1  1  0  0  0
 22  9  1  6  0  0  0
 21 10  1  6  0  0  0
 20 12  1  1  0  0  0
 19 11  1  6  0  0  0
  6  7  3  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031981

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@H]1O[C@@H](OC2=CC=C(CNC(=S)OC#N)C=C2)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H18N2O6S/c1-8-11(18)12(19)13(20)14(22-8)23-10-4-2-9(3-5-10)6-17-15(24)21-7-16/h2-5,8,11-14,18-20H,6H2,1H3,(H,17,24)/t8-,11-,12+,13+,14-/m0/s1

> <INCHI_KEY>
NYQKSLDPYVPTRT-CNJBRALLSA-N

> <FORMULA>
C15H18N2O6S

> <MOLECULAR_WEIGHT>
354.38

> <EXACT_MASS>
354.088557482

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
34.59064476317783

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)methyl]carbamothioyl cyanate

> <ALOGPS_LOGP>
0.73

> <JCHEM_LOGP>
0.8828146230000002

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.213623320764109

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.100759918973701

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6122003585840474

> <JCHEM_POLAR_SURFACE_AREA>
124.20000000000002

> <JCHEM_REFRACTIVITY>
87.13019999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)methyl]carbamothioyl cyanate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031981
     RDKit          3D
Niazidin
 42 43  0  0  0  0  0  0  0  0999 V2000
   -4.0075    1.5747    1.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5391    0.4259    0.5383 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6936    0.9880   -0.4467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8860   -0.0618   -0.9086 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0090   -0.3804    0.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3454   -0.2880    0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0082    0.1477   -1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4015    0.2409   -1.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1187   -0.1134    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6155   -0.0365    0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0115    0.4978    1.3090 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4100    0.6629    1.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8898    1.2678    3.0202 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3615    0.3295    0.6381 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4383    0.8736   -0.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5218    1.3279   -1.6724 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4794   -0.5573    1.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1112   -0.6474    1.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7753   -1.2621   -1.2803 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2546   -1.9686   -2.3409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1499   -0.6912   -1.5592 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0230    0.4293   -2.3993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6929   -0.2382   -0.1965 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1187   -1.3996    0.4510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3501    2.3881    0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1263    1.9404    1.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7595    1.2757    2.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9344   -0.2906    1.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4457    0.3008   -1.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4904    0.4497   -1.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8616    0.5909   -1.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9855   -1.0689   -0.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9476    0.6174   -0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3024    0.7559    2.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0516   -0.8474    2.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5614   -0.9896    2.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8767   -1.8966   -0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7581   -2.7814   -2.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8150   -1.4020   -2.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6862    1.1162   -2.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5276    0.4632   -0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4843   -1.7433    1.1045 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  3  0
  9 17  1  0
 17 18  2  0
  4 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23  2  1  0
 18  6  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  1
  4 29  1  6
  7 30  1  0
  8 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  1
 20 38  1  0
 21 39  1  6
 22 40  1  0
 23 41  1  6
 24 42  1  0
M  END

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  O   UNK     0    8695.6198697.423   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0    8700.9548700.502   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0    8702.2908699.732   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0    8703.6218700.502   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    8704.9538699.732   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0    8706.2888700.502   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0    8707.6198699.732   0.000  0.00  0.00           N+0
HETATM    8  S   UNK     0    8703.6218702.041   0.000  0.00  0.00           S+0
HETATM    9  O   UNK     0    8692.9578695.884   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0    8690.2878697.423   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0    8692.9578702.041   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0    8690.2878700.502   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0    8699.6228699.733   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8698.2888700.503   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8696.9548699.733   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8696.9548698.193   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8698.2888697.423   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8699.6228698.193   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8692.9548700.503   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8691.6208699.733   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8691.6208698.193   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8692.9548697.423   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8694.2888698.193   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0    8694.2888699.733   0.000  0.00  0.00           O+0
CONECT    1   16   23                                                       
CONECT    2    3   13                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    4                                                            
CONECT    9   22                                                            
CONECT   10   21                                                            
CONECT   11   19                                                            
CONECT   12   20                                                            
CONECT   13   14   18    2                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17    1                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19   20   24   11                                                  
CONECT   20   19   21   12                                                  
CONECT   21   20   22   10                                                  
CONECT   22   21   23    9                                                  
CONECT   23   22   24    1                                                  
CONECT   24   19   23                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0031981
HETATM    1  C1  UNL     1      -4.007   1.575   1.389  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.539   0.426   0.538  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.694   0.988  -0.447  1.00  0.00           O  
HETATM    4  C3  UNL     1      -1.886  -0.062  -0.909  1.00  0.00           C  
HETATM    5  O2  UNL     1      -1.009  -0.380   0.116  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.345  -0.288   0.068  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.008   0.148  -1.045  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.402   0.241  -1.089  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.119  -0.113   0.011  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.616  -0.037   0.024  1.00  0.00           C  
HETATM   11  N1  UNL     1       5.012   0.498   1.309  1.00  0.00           N  
HETATM   12  C9  UNL     1       6.410   0.663   1.569  1.00  0.00           C  
HETATM   13  S1  UNL     1       6.890   1.268   3.020  1.00  0.00           S  
HETATM   14  O3  UNL     1       7.361   0.329   0.638  1.00  0.00           O  
HETATM   15  C10 UNL     1       7.438   0.874  -0.610  1.00  0.00           C  
HETATM   16  N2  UNL     1       7.522   1.328  -1.672  1.00  0.00           N  
HETATM   17  C11 UNL     1       2.479  -0.557   1.150  1.00  0.00           C  
HETATM   18  C12 UNL     1       1.111  -0.647   1.190  1.00  0.00           C  
HETATM   19  C13 UNL     1      -2.775  -1.262  -1.280  1.00  0.00           C  
HETATM   20  O4  UNL     1      -2.255  -1.969  -2.341  1.00  0.00           O  
HETATM   21  C14 UNL     1      -4.150  -0.691  -1.559  1.00  0.00           C  
HETATM   22  O5  UNL     1      -4.023   0.429  -2.399  1.00  0.00           O  
HETATM   23  C15 UNL     1      -4.693  -0.238  -0.197  1.00  0.00           C  
HETATM   24  O6  UNL     1      -5.119  -1.400   0.451  1.00  0.00           O  
HETATM   25  H1  UNL     1      -4.350   2.388   0.739  1.00  0.00           H  
HETATM   26  H2  UNL     1      -3.126   1.940   1.955  1.00  0.00           H  
HETATM   27  H3  UNL     1      -4.760   1.276   2.145  1.00  0.00           H  
HETATM   28  H4  UNL     1      -2.934  -0.291   1.111  1.00  0.00           H  
HETATM   29  H5  UNL     1      -1.446   0.301  -1.851  1.00  0.00           H  
HETATM   30  H6  UNL     1       0.490   0.450  -1.967  1.00  0.00           H  
HETATM   31  H7  UNL     1       2.862   0.591  -1.994  1.00  0.00           H  
HETATM   32  H8  UNL     1       4.986  -1.069  -0.103  1.00  0.00           H  
HETATM   33  H9  UNL     1       4.948   0.617  -0.816  1.00  0.00           H  
HETATM   34  H10 UNL     1       4.302   0.756   2.024  1.00  0.00           H  
HETATM   35  H11 UNL     1       3.052  -0.847   2.046  1.00  0.00           H  
HETATM   36  H12 UNL     1       0.561  -0.990   2.059  1.00  0.00           H  
HETATM   37  H13 UNL     1      -2.877  -1.897  -0.360  1.00  0.00           H  
HETATM   38  H14 UNL     1      -1.758  -2.781  -2.042  1.00  0.00           H  
HETATM   39  H15 UNL     1      -4.815  -1.402  -2.052  1.00  0.00           H  
HETATM   40  H16 UNL     1      -4.686   1.116  -2.211  1.00  0.00           H  
HETATM   41  H17 UNL     1      -5.528   0.463  -0.306  1.00  0.00           H  
HETATM   42  H18 UNL     1      -4.484  -1.743   1.105  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   23   28
CONECT    3    4
CONECT    4    5   19   29
CONECT    5    6
CONECT    6    7    7   18
CONECT    7    8   30
CONECT    8    9    9   31
CONECT    9   10   17
CONECT   10   11   32   33
CONECT   11   12   34
CONECT   12   13   13   14
CONECT   14   15
CONECT   15   16   16   16
CONECT   17   18   18   35
CONECT   18   36
CONECT   19   20   21   37
CONECT   20   38
CONECT   21   22   23   39
CONECT   22   40
CONECT   23   24   41
CONECT   24   42
END

HMDB0031981
     RDKit          3D
Niazidin
 42 43  0  0  0  0  0  0  0  0999 V2000
   -4.0075    1.5747    1.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5391    0.4259    0.5383 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6936    0.9880   -0.4467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8860   -0.0618   -0.9086 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0090   -0.3804    0.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3454   -0.2880    0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0082    0.1477   -1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4015    0.2409   -1.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1187   -0.1134    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6155   -0.0365    0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0115    0.4978    1.3090 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4100    0.6629    1.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8898    1.2678    3.0202 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3615    0.3295    0.6381 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4383    0.8736   -0.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5218    1.3279   -1.6724 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4794   -0.5573    1.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1112   -0.6474    1.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7753   -1.2621   -1.2803 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2546   -1.9686   -2.3409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1499   -0.6912   -1.5592 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0230    0.4293   -2.3993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6929   -0.2382   -0.1965 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1187   -1.3996    0.4510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3501    2.3881    0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1263    1.9404    1.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7595    1.2757    2.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9344   -0.2906    1.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4457    0.3008   -1.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4904    0.4497   -1.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8616    0.5909   -1.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9855   -1.0689   -0.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9476    0.6174   -0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3024    0.7559    2.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0516   -0.8474    2.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5614   -0.9896    2.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8767   -1.8966   -0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7581   -2.7814   -2.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8150   -1.4020   -2.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6862    1.1162   -2.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5276    0.4632   -0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4843   -1.7433    1.1045 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  3  0
  9 17  1  0
 17 18  2  0
  4 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23  2  1  0
 18  6  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  1
  4 29  1  6
  7 30  1  0
  8 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  1
 20 38  1  0
 21 39  1  6
 22 40  1  0
 23 41  1  6
 24 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(e)-O-Cyano 4-(alpha-L-rhamnosyloxy)benzenethiocarbamate	HMDB
(e)-O-Cyano 4-(α-L-rhamnosyloxy)benzenethiocarbamate	HMDB
Niazidin	HMDB

Chemical Formula

C₁₅H₁₈N₂O₆S

Average Molecular Weight

354.38

Monoisotopic Molecular Weight

354.088557482

IUPAC Name

[(4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)methyl]carbamothioyl cyanate

Traditional Name

[(4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)methyl]carbamothioyl cyanate

CAS Registry Number

198969-42-5

SMILES

C[C@@H]1O[C@@H](OC2=CC=C(CNC(=S)OC#N)C=C2)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C15H18N2O6S/c1-8-11(18)12(19)13(20)14(22-8)23-10-4-2-9(3-5-10)6-17-15(24)21-7-16/h2-5,8,11-14,18-20H,6H2,1H3,(H,17,24)/t8-,11-,12+,13+,14-/m0/s1

InChI Key

NYQKSLDPYVPTRT-CNJBRALLSA-N

Chemical Taxonomy

Classification

Not classified

Ontology

Not Available

Exogenous (HMDB: HMDB0031981)

Food

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Endogenous

Endogenous (HMDB: HMDB0031981)

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	2095 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.18 g/L	ALOGPS
logP	0.73	ALOGPS
logP	0.88	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	6.1	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	124.2 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	87.13 m³·mol⁻¹	ChemAxon
Polarizability	34.59 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	173.863	30932474
DeepCCS	[M-H]-	171.492	30932474
DeepCCS	[M-2H]-	205.396	30932474
DeepCCS	[M+Na]+	180.671	30932474
AllCCS	[M+H]+	180.6	32859911
AllCCS	[M+H-H2O]+	177.9	32859911
AllCCS	[M+NH4]+	183.2	32859911
AllCCS	[M+Na]+	183.9	32859911
AllCCS	[M-H]-	179.2	32859911
AllCCS	[M+Na-2H]-	179.4	32859911
AllCCS	[M+HCOO]-	179.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.14 minutes	32390414
Predicted by Siyang on May 30, 2022	10.1803 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.38 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1041.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	207.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	90.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	168.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	54.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	279.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	314.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	484.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	631.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	277.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	840.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	185.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	214.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	433.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	352.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	141.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Niazidin	C[C@@H]1O[C@@H](OC2=CC=C(CNC(=S)OC#N)C=C2)[C@H](O)[C@H](O)[C@H]1O	4670.9	Standard polar	33892256
Niazidin	C[C@@H]1O[C@@H](OC2=CC=C(CNC(=S)OC#N)C=C2)[C@H](O)[C@H](O)[C@H]1O	2537.8	Standard non polar	33892256
Niazidin	C[C@@H]1O[C@@H](OC2=CC=C(CNC(=S)OC#N)C=C2)[C@H](O)[C@H](O)[C@H]1O	3253.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Niazidin,1TMS,isomer #1	C[C@@H]1O[C@@H](OC2=CC=C(CNC(=S)OC#N)C=C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	2929.8	Semi standard non polar	33892256
Niazidin,1TMS,isomer #2	C[C@@H]1O[C@@H](OC2=CC=C(CNC(=S)OC#N)C=C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	2956.2	Semi standard non polar	33892256
Niazidin,1TMS,isomer #3	C[C@@H]1O[C@@H](OC2=CC=C(CNC(=S)OC#N)C=C2)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	2955.7	Semi standard non polar	33892256
Niazidin,1TMS,isomer #4	C[C@@H]1O[C@@H](OC2=CC=C(CN(C(=S)OC#N)[Si](C)(C)C)C=C2)[C@H](O)[C@H](O)[C@H]1O	2873.7	Semi standard non polar	33892256
Niazidin,2TMS,isomer #1	C[C@@H]1O[C@@H](OC2=CC=C(CNC(=S)OC#N)C=C2)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	2884.8	Semi standard non polar	33892256
Niazidin,2TMS,isomer #2	C[C@@H]1O[C@@H](OC2=CC=C(CNC(=S)OC#N)C=C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	2904.3	Semi standard non polar	33892256
Niazidin,2TMS,isomer #3	C[C@@H]1O[C@@H](OC2=CC=C(CN(C(=S)OC#N)[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	2841.2	Semi standard non polar	33892256
Niazidin,2TMS,isomer #4	C[C@@H]1O[C@@H](OC2=CC=C(CNC(=S)OC#N)C=C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2904.1	Semi standard non polar	33892256
Niazidin,2TMS,isomer #5	C[C@@H]1O[C@@H](OC2=CC=C(CN(C(=S)OC#N)[Si](C)(C)C)C=C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	2855.4	Semi standard non polar	33892256
Niazidin,2TMS,isomer #6	C[C@@H]1O[C@@H](OC2=CC=C(CN(C(=S)OC#N)[Si](C)(C)C)C=C2)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	2872.2	Semi standard non polar	33892256
Niazidin,3TMS,isomer #1	C[C@@H]1O[C@@H](OC2=CC=C(CNC(=S)OC#N)C=C2)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2844.2	Semi standard non polar	33892256
Niazidin,3TMS,isomer #2	C[C@@H]1O[C@@H](OC2=CC=C(CN(C(=S)OC#N)[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	2835.0	Semi standard non polar	33892256
Niazidin,3TMS,isomer #3	C[C@@H]1O[C@@H](OC2=CC=C(CN(C(=S)OC#N)[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	2845.9	Semi standard non polar	33892256
Niazidin,3TMS,isomer #4	C[C@@H]1O[C@@H](OC2=CC=C(CN(C(=S)OC#N)[Si](C)(C)C)C=C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2839.9	Semi standard non polar	33892256
Niazidin,4TMS,isomer #1	C[C@@H]1O[C@@H](OC2=CC=C(CN(C(=S)OC#N)[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2816.4	Semi standard non polar	33892256
Niazidin,4TMS,isomer #1	C[C@@H]1O[C@@H](OC2=CC=C(CN(C(=S)OC#N)[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2644.4	Standard non polar	33892256
Niazidin,1TBDMS,isomer #1	C[C@@H]1O[C@@H](OC2=CC=C(CNC(=S)OC#N)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3149.8	Semi standard non polar	33892256
Niazidin,1TBDMS,isomer #2	C[C@@H]1O[C@@H](OC2=CC=C(CNC(=S)OC#N)C=C2)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3159.6	Semi standard non polar	33892256
Niazidin,1TBDMS,isomer #3	C[C@@H]1O[C@@H](OC2=CC=C(CNC(=S)OC#N)C=C2)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3175.8	Semi standard non polar	33892256
Niazidin,1TBDMS,isomer #4	C[C@@H]1O[C@@H](OC2=CC=C(CN(C(=S)OC#N)[Si](C)(C)C(C)(C)C)C=C2)[C@H](O)[C@H](O)[C@H]1O	3183.1	Semi standard non polar	33892256
Niazidin,2TBDMS,isomer #1	C[C@@H]1O[C@@H](OC2=CC=C(CNC(=S)OC#N)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3296.9	Semi standard non polar	33892256
Niazidin,2TBDMS,isomer #2	C[C@@H]1O[C@@H](OC2=CC=C(CNC(=S)OC#N)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3300.8	Semi standard non polar	33892256
Niazidin,2TBDMS,isomer #3	C[C@@H]1O[C@@H](OC2=CC=C(CN(C(=S)OC#N)[Si](C)(C)C(C)(C)C)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3333.1	Semi standard non polar	33892256
Niazidin,2TBDMS,isomer #4	C[C@@H]1O[C@@H](OC2=CC=C(CNC(=S)OC#N)C=C2)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3303.4	Semi standard non polar	33892256
Niazidin,2TBDMS,isomer #5	C[C@@H]1O[C@@H](OC2=CC=C(CN(C(=S)OC#N)[Si](C)(C)C(C)(C)C)C=C2)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3328.3	Semi standard non polar	33892256
Niazidin,2TBDMS,isomer #6	C[C@@H]1O[C@@H](OC2=CC=C(CN(C(=S)OC#N)[Si](C)(C)C(C)(C)C)C=C2)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3356.6	Semi standard non polar	33892256
Niazidin,3TBDMS,isomer #1	C[C@@H]1O[C@@H](OC2=CC=C(CNC(=S)OC#N)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3431.5	Semi standard non polar	33892256
Niazidin,3TBDMS,isomer #2	C[C@@H]1O[C@@H](OC2=CC=C(CN(C(=S)OC#N)[Si](C)(C)C(C)(C)C)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3468.4	Semi standard non polar	33892256
Niazidin,3TBDMS,isomer #3	C[C@@H]1O[C@@H](OC2=CC=C(CN(C(=S)OC#N)[Si](C)(C)C(C)(C)C)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3463.1	Semi standard non polar	33892256
Niazidin,3TBDMS,isomer #4	C[C@@H]1O[C@@H](OC2=CC=C(CN(C(=S)OC#N)[Si](C)(C)C(C)(C)C)C=C2)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3458.6	Semi standard non polar	33892256
Niazidin,4TBDMS,isomer #1	C[C@@H]1O[C@@H](OC2=CC=C(CN(C(=S)OC#N)[Si](C)(C)C(C)(C)C)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3599.0	Semi standard non polar	33892256
Niazidin,4TBDMS,isomer #1	C[C@@H]1O[C@@H](OC2=CC=C(CN(C(=S)OC#N)[Si](C)(C)C(C)(C)C)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3258.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Niazidin 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 - Niazidin 10V, Positive-QTOF	splash10-066r-0931000000-1e4366aa9cc2a6eae201	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Niazidin 20V, Positive-QTOF	splash10-0159-0931000000-037063f3b2be8b72509a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Niazidin 40V, Positive-QTOF	splash10-05fr-4900000000-f9c064b529b5351086ac	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Niazidin 10V, Negative-QTOF	splash10-0pb9-8609000000-10f3b4e8f5ca9ba608b4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Niazidin 20V, Negative-QTOF	splash10-0a4i-9311000000-c6ea0e6d9701a355b934	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Niazidin 40V, Negative-QTOF	splash10-05fr-4900000000-15e5ccfa284941425fdd	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB008674

KNApSAcK ID

C00057216

Chemspider ID

9967101

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11792427

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1829231

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Niazidin (HMDB0031981)

MOL for HMDB0031981 (Niazidin)

3D MOL for HMDB0031981 (Niazidin)

3D SDF for HMDB0031981 (Niazidin)

3D-SDF for HMDB0031981 (Niazidin)

PDB for HMDB0031981 (Niazidin)

3D PDB for HMDB0031981 (Niazidin)

SMILES for HMDB0031981 (Niazidin)

INCHI for HMDB0031981 (Niazidin)

Structure for HMDB0031981 (Niazidin)

3D Structure for HMDB0031981 (Niazidin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra