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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:46:43 UTC

Update Date

2022-03-07 02:53:11 UTC

HMDB ID

HMDB0031942

Secondary Accession Numbers

HMDB31942

Metabolite Identification

Common Name

Niazinin

Description

Niazinin belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Based on a literature review very few articles have been published on Niazinin.

Structure

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

HMDB0031942
     RDKit          3D
Niazinin
 44 45  0  0  0  0  0  0  0  0999 V2000
    8.0318    0.2262    0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0262    0.1911   -0.4636 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2644    1.3050   -0.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9684    2.7250   -1.2246 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8636    1.2183   -0.7235 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2192   -0.0013   -0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7476    0.0619   -0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0413   -0.7447    0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6596   -0.7367    0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0322    0.0867   -0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3934    0.1654   -0.3282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2628   -0.5637    0.4594 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9905   -1.4057   -0.3779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8657   -0.6814   -1.1687 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3541   -1.4865   -2.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0036   -0.2626   -0.2603 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0344    0.3611   -0.9563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4336    0.6850    0.7472 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4268    0.8703    1.7372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1427    0.2844    1.3386 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3764   -0.3353    2.5714 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6748    0.9147   -1.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458    0.8867   -1.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7675    0.9856    0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4626   -0.7893    0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5828    0.5202    1.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    2.0428   -0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5503   -0.8709   -0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5169   -0.1887    0.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5566   -1.4192    1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1850   -1.4000    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7064   -1.2295    1.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3580    0.2558   -1.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9711   -2.3135   -1.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4442   -1.8117   -2.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9633   -0.8294   -3.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3798   -1.1669    0.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5113   -0.3589   -1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3578    1.6894    0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8341    0.0085    1.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5488    1.2082    1.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7969   -1.2101    2.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1525    1.5781   -1.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5843    1.5355   -1.8886 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 10 22  1  0
 22 23  2  0
 23  7  1  0
 20 12  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  8 30  1  0
  9 31  1  0
 12 32  1  1
 14 33  1  6
 15 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  1
 17 38  1  0
 18 39  1  6
 19 40  1  0
 20 41  1  1
 21 42  1  0
 22 43  1  0
 23 44  1  0
M  END


  Mrv1652309272007462D          

 23 24  0  0  0  0            999 V2000
10015.065210016.0320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10017.923210017.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10018.638610017.2689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10019.351910017.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10020.065110017.2689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10020.780410017.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10019.351910018.5057    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10013.639110015.2074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10012.208810016.0320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10013.639110018.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.208810017.6811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10017.209410017.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10016.494910017.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10015.780410017.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10015.780410016.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10016.494710016.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10017.209410016.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.637710017.6819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10012.923110017.2695    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10012.923110016.4444    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10013.637710016.0319    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10014.352210016.4444    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10014.352210017.2695    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  7  2  0  0  0  0
  5  6  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  1 15  1  0  0  0  0
 12  2  1  0  0  0  0
 18 19  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
 18 23  1  0  0  0  0
 22 23  1  0  0  0  0
 22  1  1  1  0  0  0
 21  8  1  6  0  0  0
 20  9  1  6  0  0  0
 19 11  1  1  0  0  0
 18 10  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0031942

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=S)NCC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H21NO6S/c1-8-11(17)12(18)13(19)14(21-8)22-10-5-3-9(4-6-10)7-16-15(23)20-2/h3-6,8,11-14,17-19H,7H2,1-2H3,(H,16,23)/t8-,11-,12+,13+,14-/m0/s1

> <INCHI_KEY>
ZOIAMMQYAZSWRX-CNJBRALLSA-N

> <FORMULA>
C15H21NO6S

> <MOLECULAR_WEIGHT>
343.39

> <EXACT_MASS>
343.108958574

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
34.810212481129255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.68

> <JCHEM_LOGP>
0.9022981269999995

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.213763128316767

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.762297204661605

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6122003585840474

> <JCHEM_POLAR_SURFACE_AREA>
100.41000000000001

> <JCHEM_REFRACTIVITY>
86.17129999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.00e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031942
     RDKit          3D
Niazinin
 44 45  0  0  0  0  0  0  0  0999 V2000
    8.0318    0.2262    0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0262    0.1911   -0.4636 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2644    1.3050   -0.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9684    2.7250   -1.2246 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8636    1.2183   -0.7235 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2192   -0.0013   -0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7476    0.0619   -0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0413   -0.7447    0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6596   -0.7367    0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0322    0.0867   -0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3934    0.1654   -0.3282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2628   -0.5637    0.4594 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9905   -1.4057   -0.3779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8657   -0.6814   -1.1687 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3541   -1.4865   -2.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0036   -0.2626   -0.2603 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0344    0.3611   -0.9563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4336    0.6850    0.7472 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4268    0.8703    1.7372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1427    0.2844    1.3386 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3764   -0.3353    2.5714 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6748    0.9147   -1.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458    0.8867   -1.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7675    0.9856    0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4626   -0.7893    0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5828    0.5202    1.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    2.0428   -0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5503   -0.8709   -0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5169   -0.1887    0.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5566   -1.4192    1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1850   -1.4000    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7064   -1.2295    1.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3580    0.2558   -1.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9711   -2.3135   -1.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4442   -1.8117   -2.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9633   -0.8294   -3.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3798   -1.1669    0.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5113   -0.3589   -1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3578    1.6894    0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8341    0.0085    1.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5488    1.2082    1.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7969   -1.2101    2.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1525    1.5781   -1.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5843    1.5355   -1.8886 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 10 22  1  0
 22 23  2  0
 23  7  1  0
 20 12  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  8 30  1  0
  9 31  1  0
 12 32  1  1
 14 33  1  6
 15 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  1
 17 38  1  0
 18 39  1  6
 19 40  1  0
 20 41  1  1
 21 42  1  0
 22 43  1  0
 23 44  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    8694.7888696.593   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0    8700.1238699.671   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0    8701.4598698.902   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0    8702.7908699.671   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    8704.1228698.902   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0    8705.4578699.671   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0    8702.7908701.211   0.000  0.00  0.00           S+0
HETATM    8  O   UNK     0    8692.1268695.054   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0    8689.4568696.593   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0    8692.1268701.211   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0    8689.4568699.671   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0    8698.7918698.903   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8697.4578699.673   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8696.1238698.903   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8696.1238697.363   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8697.4578696.593   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8698.7918697.363   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8692.1248699.673   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8690.7908698.903   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8690.7908697.363   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8692.1248696.593   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8693.4578697.363   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0    8693.4578698.903   0.000  0.00  0.00           O+0
CONECT    1   15   22                                                       
CONECT    2    3   12                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    4                                                            
CONECT    8   21                                                            
CONECT    9   20                                                            
CONECT   10   18                                                            
CONECT   11   19                                                            
CONECT   12   13   17    2                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16    1                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   19   23   10                                                  
CONECT   19   18   20   11                                                  
CONECT   20   19   21    9                                                  
CONECT   21   20   22    8                                                  
CONECT   22   21   23    1                                                  
CONECT   23   18   22                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0031942
HETATM    1  C1  UNL     1       8.032   0.226   0.542  1.00  0.00           C  
HETATM    2  O1  UNL     1       7.026   0.191  -0.464  1.00  0.00           O  
HETATM    3  C2  UNL     1       6.264   1.305  -0.781  1.00  0.00           C  
HETATM    4  S1  UNL     1       6.968   2.725  -1.225  1.00  0.00           S  
HETATM    5  N1  UNL     1       4.864   1.218  -0.724  1.00  0.00           N  
HETATM    6  C3  UNL     1       4.219  -0.001  -0.342  1.00  0.00           C  
HETATM    7  C4  UNL     1       2.748   0.062  -0.353  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.041  -0.745   0.510  1.00  0.00           C  
HETATM    9  C6  UNL     1       0.660  -0.737   0.546  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.032   0.087  -0.290  1.00  0.00           C  
HETATM   11  O2  UNL     1      -1.393   0.165  -0.328  1.00  0.00           O  
HETATM   12  C8  UNL     1      -2.263  -0.564   0.459  1.00  0.00           C  
HETATM   13  O3  UNL     1      -2.990  -1.406  -0.378  1.00  0.00           O  
HETATM   14  C9  UNL     1      -3.866  -0.681  -1.169  1.00  0.00           C  
HETATM   15  C10 UNL     1      -4.354  -1.487  -2.348  1.00  0.00           C  
HETATM   16  C11 UNL     1      -5.004  -0.263  -0.260  1.00  0.00           C  
HETATM   17  O4  UNL     1      -6.034   0.361  -0.956  1.00  0.00           O  
HETATM   18  C12 UNL     1      -4.434   0.685   0.747  1.00  0.00           C  
HETATM   19  O5  UNL     1      -5.427   0.870   1.737  1.00  0.00           O  
HETATM   20  C13 UNL     1      -3.143   0.284   1.339  1.00  0.00           C  
HETATM   21  O6  UNL     1      -3.376  -0.335   2.571  1.00  0.00           O  
HETATM   22  C14 UNL     1       0.675   0.915  -1.175  1.00  0.00           C  
HETATM   23  C15 UNL     1       2.046   0.887  -1.190  1.00  0.00           C  
HETATM   24  H1  UNL     1       8.767   0.986   0.232  1.00  0.00           H  
HETATM   25  H2  UNL     1       8.463  -0.789   0.617  1.00  0.00           H  
HETATM   26  H3  UNL     1       7.583   0.520   1.514  1.00  0.00           H  
HETATM   27  H4  UNL     1       4.287   2.043  -0.955  1.00  0.00           H  
HETATM   28  H5  UNL     1       4.550  -0.871  -0.979  1.00  0.00           H  
HETATM   29  H6  UNL     1       4.517  -0.189   0.731  1.00  0.00           H  
HETATM   30  H7  UNL     1       2.557  -1.419   1.197  1.00  0.00           H  
HETATM   31  H8  UNL     1       0.185  -1.400   1.252  1.00  0.00           H  
HETATM   32  H9  UNL     1      -1.706  -1.229   1.135  1.00  0.00           H  
HETATM   33  H10 UNL     1      -3.358   0.256  -1.483  1.00  0.00           H  
HETATM   34  H11 UNL     1      -4.971  -2.314  -1.995  1.00  0.00           H  
HETATM   35  H12 UNL     1      -3.444  -1.812  -2.906  1.00  0.00           H  
HETATM   36  H13 UNL     1      -4.963  -0.829  -3.000  1.00  0.00           H  
HETATM   37  H14 UNL     1      -5.380  -1.167   0.297  1.00  0.00           H  
HETATM   38  H15 UNL     1      -6.511  -0.359  -1.459  1.00  0.00           H  
HETATM   39  H16 UNL     1      -4.358   1.689   0.235  1.00  0.00           H  
HETATM   40  H17 UNL     1      -5.834   0.008   1.995  1.00  0.00           H  
HETATM   41  H18 UNL     1      -2.549   1.208   1.580  1.00  0.00           H  
HETATM   42  H19 UNL     1      -3.797  -1.210   2.471  1.00  0.00           H  
HETATM   43  H20 UNL     1       0.152   1.578  -1.850  1.00  0.00           H  
HETATM   44  H21 UNL     1       2.584   1.536  -1.889  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   27
CONECT    6    7   28   29
CONECT    7    8    8   23
CONECT    8    9   30
CONECT    9   10   10   31
CONECT   10   11   22
CONECT   11   12
CONECT   12   13   20   32
CONECT   13   14
CONECT   14   15   16   33
CONECT   15   34   35   36
CONECT   16   17   18   37
CONECT   17   38
CONECT   18   19   20   39
CONECT   19   40
CONECT   20   21   41
CONECT   21   42
CONECT   22   23   23   43
CONECT   23   44
END

HMDB0031942
     RDKit          3D
Niazinin
 44 45  0  0  0  0  0  0  0  0999 V2000
    8.0318    0.2262    0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0262    0.1911   -0.4636 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2644    1.3050   -0.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9684    2.7250   -1.2246 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8636    1.2183   -0.7235 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2192   -0.0013   -0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7476    0.0619   -0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0413   -0.7447    0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6596   -0.7367    0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0322    0.0867   -0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3934    0.1654   -0.3282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2628   -0.5637    0.4594 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9905   -1.4057   -0.3779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8657   -0.6814   -1.1687 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3541   -1.4865   -2.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0036   -0.2626   -0.2603 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0344    0.3611   -0.9563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4336    0.6850    0.7472 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4268    0.8703    1.7372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1427    0.2844    1.3386 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3764   -0.3353    2.5714 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6748    0.9147   -1.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458    0.8867   -1.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7675    0.9856    0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4626   -0.7893    0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5828    0.5202    1.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    2.0428   -0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5503   -0.8709   -0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5169   -0.1887    0.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5566   -1.4192    1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1850   -1.4000    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7064   -1.2295    1.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3580    0.2558   -1.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9711   -2.3135   -1.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4442   -1.8117   -2.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9633   -0.8294   -3.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3798   -1.1669    0.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5113   -0.3589   -1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3578    1.6894    0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8341    0.0085    1.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5488    1.2082    1.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7969   -1.2101    2.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1525    1.5781   -1.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5843    1.5355   -1.8886 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 10 22  1  0
 22 23  2  0
 23  7  1  0
 20 12  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  8 30  1  0
  9 31  1  0
 12 32  1  1
 14 33  1  6
 15 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  1
 17 38  1  0
 18 39  1  6
 19 40  1  0
 20 41  1  1
 21 42  1  0
 22 43  1  0
 23 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(e)-O-Methyl 4-[(alpha-L-rhamnosyloxy)benzyl]thiocarbamate	HMDB
(e)-O-Methyl 4-[(α-L-rhamnosyloxy)benzyl]thiocarbamate	HMDB
(Z)-O-Methyl 4-[(alpha-L-rhamnosyloxy)benzyl]thiocarbamate	HMDB
(Z)-O-Methyl 4-[(α-L-rhamnosyloxy)benzyl]thiocarbamate	HMDB
Niazinin a	HMDB
Niazinin b	HMDB
Niazinine a	HMDB
Niazinine b	HMDB
O-Methyl 4-[(alpha-L-rhamnosyloxy)benzyl]thiocarbamate	HMDB
O-Methyl 4-[(α-L-rhamnosyloxy)benzyl]thiocarbamate	HMDB
(e)-O-Methyl-4-[(alpha-L-rhamnosyloxy)benzyl]thiocarbamate	HMDB
(e)-O-Methyl-4-[(α-L-rhamnosyloxy)benzyl]thiocarbamate	HMDB
(Z)-O-Methyl-4-[(alpha-L-rhamnosyloxy)benzyl]thiocarbamate	HMDB
(Z)-O-Methyl-4-[(α-L-rhamnosyloxy)benzyl]thiocarbamate	HMDB
O-Methyl-4-[(alpha-L-rhamnosyloxy)benzyl]thiocarbamate	HMDB
O-Methyl-4-[(α-L-rhamnosyloxy)benzyl]thiocarbamate	HMDB
Niazinin	HMDB

Chemical Formula

C₁₅H₂₁NO₆S

Average Molecular Weight

343.39

Monoisotopic Molecular Weight

343.108958574

IUPAC Name

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

Traditional Name

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

CAS Registry Number

147821-57-6

SMILES

COC(=S)NCC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C=C1

InChI Identifier

InChI=1S/C15H21NO6S/c1-8-11(17)12(18)13(19)14(21-8)22-10-5-3-9(4-6-10)7-16-15(23)20-2/h3-6,8,11-14,17-19H,7H2,1-2H3,(H,16,23)/t8-,11-,12+,13+,14-/m0/s1

InChI Key

ZOIAMMQYAZSWRX-CNJBRALLSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Hexose monosaccharide
O-glycosyl compound
Phenoxy compound
Phenol ether
Monocyclic benzene moiety
Monosaccharide
Oxane
Benzenoid
Thiocarbamic acid ester
Thiocarbamic acid derivative
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Hydrocarbon derivative
Organopnictogen compound
Organonitrogen compound
Organosulfur compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.6 g/L	ALOGPS
logP	0.68	ALOGPS
logP	0.9	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	8.76	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	100.41 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	86.17 m³·mol⁻¹	ChemAxon
Polarizability	34.81 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]+	186.802	30932474
DeepCCS	[M-H]-	184.406	30932474
DeepCCS	[M-2H]-	217.292	30932474
DeepCCS	[M+Na]+	193.446	30932474
AllCCS	[M+H]+	180.7	32859911
AllCCS	[M+H-H2O]+	177.8	32859911
AllCCS	[M+NH4]+	183.3	32859911
AllCCS	[M+Na]+	184.1	32859911
AllCCS	[M-H]-	178.6	32859911
AllCCS	[M+Na-2H]-	179.0	32859911
AllCCS	[M+HCOO]-	179.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Niazinin	COC(=S)NCC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C=C1	5093.2	Standard polar	33892256
Niazinin	COC(=S)NCC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C=C1	2755.1	Standard non polar	33892256
Niazinin	COC(=S)NCC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C=C1	3125.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Niazinin,1TMS,isomer #1	COC(=S)NCC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=C1	2779.4	Semi standard non polar	33892256
Niazinin,1TMS,isomer #2	COC(=S)NCC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]2O)C=C1	2790.0	Semi standard non polar	33892256
Niazinin,1TMS,isomer #3	COC(=S)NCC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[Si](C)(C)C)C=C1	2769.4	Semi standard non polar	33892256
Niazinin,1TMS,isomer #4	COC(=S)N(CC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C=C1)[Si](C)(C)C	2715.1	Semi standard non polar	33892256
Niazinin,2TMS,isomer #1	COC(=S)NCC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=C1	2808.2	Semi standard non polar	33892256
Niazinin,2TMS,isomer #2	COC(=S)NCC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=C1	2800.8	Semi standard non polar	33892256
Niazinin,2TMS,isomer #3	COC(=S)N(CC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=C1)[Si](C)(C)C	2719.5	Semi standard non polar	33892256
Niazinin,2TMS,isomer #4	COC(=S)NCC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1	2792.7	Semi standard non polar	33892256
Niazinin,2TMS,isomer #5	COC(=S)N(CC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]2O)C=C1)[Si](C)(C)C	2710.9	Semi standard non polar	33892256
Niazinin,2TMS,isomer #6	COC(=S)N(CC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[Si](C)(C)C)C=C1)[Si](C)(C)C	2700.3	Semi standard non polar	33892256
Niazinin,3TMS,isomer #1	COC(=S)NCC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1	2827.7	Semi standard non polar	33892256
Niazinin,3TMS,isomer #2	COC(=S)N(CC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=C1)[Si](C)(C)C	2735.0	Semi standard non polar	33892256
Niazinin,3TMS,isomer #3	COC(=S)N(CC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=C1)[Si](C)(C)C	2727.2	Semi standard non polar	33892256
Niazinin,3TMS,isomer #4	COC(=S)N(CC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1)[Si](C)(C)C	2737.8	Semi standard non polar	33892256
Niazinin,4TMS,isomer #1	COC(=S)N(CC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1)[Si](C)(C)C	2780.0	Semi standard non polar	33892256
Niazinin,4TMS,isomer #1	COC(=S)N(CC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1)[Si](C)(C)C	2623.1	Standard non polar	33892256
Niazinin,1TBDMS,isomer #1	COC(=S)NCC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O)C=C1	3023.8	Semi standard non polar	33892256
Niazinin,1TBDMS,isomer #2	COC(=S)NCC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1	3026.7	Semi standard non polar	33892256
Niazinin,1TBDMS,isomer #3	COC(=S)NCC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1	3010.1	Semi standard non polar	33892256
Niazinin,1TBDMS,isomer #4	COC(=S)N(CC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C=C1)[Si](C)(C)C(C)(C)C	3016.6	Semi standard non polar	33892256
Niazinin,2TBDMS,isomer #1	COC(=S)NCC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1	3200.6	Semi standard non polar	33892256
Niazinin,2TBDMS,isomer #2	COC(=S)NCC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1	3216.7	Semi standard non polar	33892256
Niazinin,2TBDMS,isomer #3	COC(=S)N(CC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O)C=C1)[Si](C)(C)C(C)(C)C	3227.4	Semi standard non polar	33892256
Niazinin,2TBDMS,isomer #4	COC(=S)NCC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1	3202.6	Semi standard non polar	33892256
Niazinin,2TBDMS,isomer #5	COC(=S)N(CC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1)[Si](C)(C)C(C)(C)C	3205.2	Semi standard non polar	33892256
Niazinin,2TBDMS,isomer #6	COC(=S)N(CC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3209.7	Semi standard non polar	33892256
Niazinin,3TBDMS,isomer #1	COC(=S)NCC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1	3372.9	Semi standard non polar	33892256
Niazinin,3TBDMS,isomer #2	COC(=S)N(CC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1)[Si](C)(C)C(C)(C)C	3392.7	Semi standard non polar	33892256
Niazinin,3TBDMS,isomer #3	COC(=S)N(CC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3397.8	Semi standard non polar	33892256
Niazinin,3TBDMS,isomer #4	COC(=S)N(CC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3391.8	Semi standard non polar	33892256
Niazinin,4TBDMS,isomer #1	COC(=S)N(CC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3546.4	Semi standard non polar	33892256
Niazinin,4TBDMS,isomer #1	COC(=S)N(CC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3288.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Niazinin 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 - Niazinin 10V, Negative-QTOF	splash10-0006-2209000000-97734a7d79f3e677a261	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Niazinin 20V, Negative-QTOF	splash10-0cka-5933000000-a7c6d1f071da0e3eb5f6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Niazinin 40V, Negative-QTOF	splash10-00di-2900000000-fd9a1ef5ac1f1d51d837	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Niazinin 10V, Positive-QTOF	splash10-0002-0901000000-d2dfbc4b88c6ecda47d9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Niazinin 20V, Positive-QTOF	splash10-0a4i-0900000000-91f2b188a58373d4ebc8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Niazinin 40V, Positive-QTOF	splash10-0a4i-1900000000-49716a129f259ad66cf0	2021-09-23	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

FDB031409

KNApSAcK ID

C00057079

Chemspider ID

8264347

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10088810

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Niazinin (HMDB0031942)

MOL for HMDB0031942 (Niazinin)

3D MOL for HMDB0031942 (Niazinin)

3D SDF for HMDB0031942 (Niazinin)

3D-SDF for HMDB0031942 (Niazinin)

PDB for HMDB0031942 (Niazinin)

3D PDB for HMDB0031942 (Niazinin)

SMILES for HMDB0031942 (Niazinin)

INCHI for HMDB0031942 (Niazinin)

Structure for HMDB0031942 (Niazinin)

3D Structure for HMDB0031942 (Niazinin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra