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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:46:44 UTC

Update Date

2022-03-07 02:53:11 UTC

HMDB ID

HMDB0031945

Secondary Accession Numbers

HMDB31945

Metabolite Identification

Common Name

Niaziminin

Description

Niaziminin is a glucosinolate and a naturally occurring thiocarbamate. It has been isolated from the leaves of Moringa oleifera (horseradish tree). It is found in fats and oils, herbs and spices, and green vegetables. The trans and cis rotamers of niaziminin (niaziminin A and niaziminin B, respectively) differ in the orientation of the NH group with respect to sulfur. Niaziminin is the 4'-O-acetyl derivative of niazimicin.

Structure

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

  Mrv1652309272007372D          

 27 28  0  0  0  0            999 V2000
10014.153610015.1207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10017.011710016.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10017.726910016.3575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10018.440210016.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10019.153410016.3575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10019.868710016.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10018.440210017.5943    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10012.727710014.2963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10011.297410015.1207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10012.727710017.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.297410016.7699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10016.297910016.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10015.583510016.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.868810016.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.868810015.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10015.583310015.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10016.297910015.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.726310016.7707    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10012.011710016.3581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10012.011710015.5331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10012.726310015.1206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10013.440810015.5331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10013.440810016.3581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10020.582010016.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.582610016.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.867510016.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.583310015.5309    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
  6 24  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END

HMDB0031945
     RDKit          3D
Niaziminin
 52 53  0  0  0  0  0  0  0  0999 V2000
    7.5764   -0.0588   -1.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1079    1.3709   -1.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7155    1.4763   -0.8612 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0794    0.9361    0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9277   -0.6906    0.3538 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790    1.7765    1.2736 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9180    1.2178    2.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6990    0.4246    2.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6053   -0.9201    2.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4787   -1.6258    1.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4084   -1.0064    1.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7213   -1.6891    0.9954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8740   -1.2453    0.3646 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9773   -1.5331    1.1747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0694   -0.7197    0.8437 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8165    0.6471    1.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1223   -0.5803   -0.6606 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4197   -0.2627   -1.1187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7545    0.9036   -1.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1539    1.1128   -2.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8394    1.7433   -1.9653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5588   -1.8019   -1.3293 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6230   -1.5917   -2.7239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0859   -1.9077   -0.9939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2746   -1.3740   -1.9648 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5265    0.3351    1.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6609    1.0545    1.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7830   -0.4611   -0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4652   -0.1505   -1.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7633   -0.6639   -1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5938    1.9076   -0.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3151    1.9340   -2.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7024    2.8142    1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    0.5739    2.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    2.0531    3.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4459   -1.4041    2.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3996   -2.6826    2.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7977   -0.1658    0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9618   -1.2103    1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3517    1.3337    0.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7504    1.1242    1.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1167    0.6039    2.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4723    0.2784   -0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2240    0.8337   -3.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8430    0.5137   -1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4317    2.1964   -2.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1208   -2.7214   -1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2552   -0.6849   -2.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8588   -3.0040   -0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0376   -2.0595   -2.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2388    0.9387    0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7261    2.1108    1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 17 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 11 26  1  0
 26 27  2  0
 27  8  1  0
 24 13  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  9 36  1  0
 10 37  1  0
 13 38  1  6
 15 39  1  1
 16 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  1
 20 44  1  0
 20 45  1  0
 20 46  1  0
 22 47  1  6
 23 48  1  0
 24 49  1  1
 25 50  1  0
 26 51  1  0
 27 52  1  0
M  END

  Mrv1652309272007372D          

 27 28  0  0  0  0            999 V2000
10014.153610015.1207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10017.011710016.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10017.726910016.3575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10018.440210016.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10019.153410016.3575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10019.868710016.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10018.440210017.5943    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10012.727710014.2963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10011.297410015.1207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10012.727710017.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.297410016.7699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10016.297910016.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10015.583510016.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.868810016.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.868810015.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10015.583310015.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10016.297910015.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.726310016.7707    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10012.011710016.3581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10012.011710015.5331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10012.726310015.1206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10013.440810015.5331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10013.440810016.3581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10020.582010016.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.582610016.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.867510016.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.583310015.5309    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
  6 24  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031945

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H25NO7S/c1-4-23-18(27)19-9-12-5-7-13(8-6-12)26-17-15(22)14(21)16(10(2)24-17)25-11(3)20/h5-8,10,14-17,21-22H,4,9H2,1-3H3,(H,19,27)/t10-,14-,15+,16-,17-/m0/s1

> <INCHI_KEY>
NZQNGCULBWTLGQ-DXJAZKPLSA-N

> <FORMULA>
C18H25NO7S

> <MOLECULAR_WEIGHT>
399.46

> <EXACT_MASS>
399.135173323

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
41.424717887928125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R,4S,5R,6S)-6-(4-{[(ethoxymethanethioyl)amino]methyl}phenoxy)-4,5-dihydroxy-2-methyloxan-3-yl acetate

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
1.7002314919999995

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.26056408214465

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.69186518185738

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6916081753265075

> <JCHEM_POLAR_SURFACE_AREA>
106.48000000000002

> <JCHEM_REFRACTIVITY>
100.07139999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R,6S)-6-(4-{[(ethoxymethanethioyl)amino]methyl}phenoxy)-4,5-dihydroxy-2-methyloxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031945
     RDKit          3D
Niaziminin
 52 53  0  0  0  0  0  0  0  0999 V2000
    7.5764   -0.0588   -1.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1079    1.3709   -1.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7155    1.4763   -0.8612 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0794    0.9361    0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9277   -0.6906    0.3538 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790    1.7765    1.2736 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9180    1.2178    2.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6990    0.4246    2.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6053   -0.9201    2.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4787   -1.6258    1.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4084   -1.0064    1.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7213   -1.6891    0.9954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8740   -1.2453    0.3646 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9773   -1.5331    1.1747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0694   -0.7197    0.8437 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8165    0.6471    1.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1223   -0.5803   -0.6606 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4197   -0.2627   -1.1187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7545    0.9036   -1.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1539    1.1128   -2.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8394    1.7433   -1.9653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5588   -1.8019   -1.3293 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6230   -1.5917   -2.7239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0859   -1.9077   -0.9939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2746   -1.3740   -1.9648 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5265    0.3351    1.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6609    1.0545    1.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7830   -0.4611   -0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4652   -0.1505   -1.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7633   -0.6639   -1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5938    1.9076   -0.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3151    1.9340   -2.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7024    2.8142    1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    0.5739    2.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    2.0531    3.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4459   -1.4041    2.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3996   -2.6826    2.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7977   -0.1658    0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9618   -1.2103    1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3517    1.3337    0.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7504    1.1242    1.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1167    0.6039    2.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4723    0.2784   -0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2240    0.8337   -3.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8430    0.5137   -1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4317    2.1964   -2.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1208   -2.7214   -1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2552   -0.6849   -2.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8588   -3.0040   -0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0376   -2.0595   -2.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2388    0.9387    0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7261    2.1108    1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 17 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 11 26  1  0
 26 27  2  0
 27  8  1  0
 24 13  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  9 36  1  0
 10 37  1  0
 13 38  1  6
 15 39  1  1
 16 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  1
 20 44  1  0
 20 45  1  0
 20 46  1  0
 22 47  1  6
 23 48  1  0
 24 49  1  1
 25 50  1  0
 26 51  1  0
 27 52  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    8693.0878694.892   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0    8698.4228697.970   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0    8699.7578697.201   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0    8701.0888697.970   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    8702.4208697.201   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0    8703.7558697.970   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0    8701.0888699.509   0.000  0.00  0.00           S+0
HETATM    8  O   UNK     0    8690.4258693.353   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0    8687.7558694.892   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0    8690.4258699.509   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0    8687.7558697.970   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0    8697.0898697.202   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8695.7568697.972   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8694.4228697.202   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8694.4228695.662   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8695.7558694.892   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8697.0898695.662   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8690.4228697.972   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8689.0888697.202   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8689.0888695.662   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8690.4228694.892   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8691.7568695.662   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0    8691.7568697.202   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0    8705.0868697.201   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8686.4218697.199   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8685.0868697.969   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0    8686.4228695.658   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   24                                                       
CONECT    7    4                                                            
CONECT    8   21                                                            
CONECT    9   20                                                            
CONECT   10   18                                                            
CONECT   11   19   25                                                       
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                                                       
CONECT   24    6                                                            
CONECT   25   11   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

COMPND    HMDB0031945
HETATM    1  C1  UNL     1       7.576  -0.059  -1.178  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.108   1.371  -1.083  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.715   1.476  -0.861  1.00  0.00           O  
HETATM    4  C3  UNL     1       5.079   0.936   0.255  1.00  0.00           C  
HETATM    5  S1  UNL     1       4.928  -0.691   0.354  1.00  0.00           S  
HETATM    6  N1  UNL     1       4.579   1.777   1.274  1.00  0.00           N  
HETATM    7  C4  UNL     1       3.918   1.218   2.433  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.699   0.425   2.067  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.605  -0.920   2.338  1.00  0.00           C  
HETATM   10  C7  UNL     1       1.479  -1.626   1.987  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.408  -1.006   1.353  1.00  0.00           C  
HETATM   12  O2  UNL     1      -0.721  -1.689   0.995  1.00  0.00           O  
HETATM   13  C9  UNL     1      -1.874  -1.245   0.365  1.00  0.00           C  
HETATM   14  O3  UNL     1      -2.977  -1.533   1.175  1.00  0.00           O  
HETATM   15  C10 UNL     1      -4.069  -0.720   0.844  1.00  0.00           C  
HETATM   16  C11 UNL     1      -3.817   0.647   1.437  1.00  0.00           C  
HETATM   17  C12 UNL     1      -4.122  -0.580  -0.661  1.00  0.00           C  
HETATM   18  O4  UNL     1      -5.420  -0.263  -1.119  1.00  0.00           O  
HETATM   19  C13 UNL     1      -5.755   0.904  -1.768  1.00  0.00           C  
HETATM   20  C14 UNL     1      -7.154   1.113  -2.197  1.00  0.00           C  
HETATM   21  O5  UNL     1      -4.839   1.743  -1.965  1.00  0.00           O  
HETATM   22  C15 UNL     1      -3.559  -1.802  -1.329  1.00  0.00           C  
HETATM   23  O6  UNL     1      -3.623  -1.592  -2.724  1.00  0.00           O  
HETATM   24  C16 UNL     1      -2.086  -1.908  -0.994  1.00  0.00           C  
HETATM   25  O7  UNL     1      -1.275  -1.374  -1.965  1.00  0.00           O  
HETATM   26  C17 UNL     1       0.527   0.335   1.094  1.00  0.00           C  
HETATM   27  C18 UNL     1       1.661   1.055   1.445  1.00  0.00           C  
HETATM   28  H1  UNL     1       7.783  -0.461  -0.174  1.00  0.00           H  
HETATM   29  H2  UNL     1       8.465  -0.150  -1.851  1.00  0.00           H  
HETATM   30  H3  UNL     1       6.763  -0.664  -1.637  1.00  0.00           H  
HETATM   31  H4  UNL     1       7.594   1.908  -0.223  1.00  0.00           H  
HETATM   32  H5  UNL     1       7.315   1.934  -2.027  1.00  0.00           H  
HETATM   33  H6  UNL     1       4.702   2.814   1.161  1.00  0.00           H  
HETATM   34  H7  UNL     1       4.641   0.574   2.974  1.00  0.00           H  
HETATM   35  H8  UNL     1       3.633   2.053   3.094  1.00  0.00           H  
HETATM   36  H9  UNL     1       3.446  -1.404   2.839  1.00  0.00           H  
HETATM   37  H10 UNL     1       1.400  -2.683   2.197  1.00  0.00           H  
HETATM   38  H11 UNL     1      -1.798  -0.166   0.147  1.00  0.00           H  
HETATM   39  H12 UNL     1      -4.962  -1.210   1.257  1.00  0.00           H  
HETATM   40  H13 UNL     1      -3.352   1.334   0.698  1.00  0.00           H  
HETATM   41  H14 UNL     1      -4.750   1.124   1.794  1.00  0.00           H  
HETATM   42  H15 UNL     1      -3.117   0.604   2.301  1.00  0.00           H  
HETATM   43  H16 UNL     1      -3.472   0.278  -0.929  1.00  0.00           H  
HETATM   44  H17 UNL     1      -7.224   0.834  -3.277  1.00  0.00           H  
HETATM   45  H18 UNL     1      -7.843   0.514  -1.587  1.00  0.00           H  
HETATM   46  H19 UNL     1      -7.432   2.196  -2.115  1.00  0.00           H  
HETATM   47  H20 UNL     1      -4.121  -2.721  -1.119  1.00  0.00           H  
HETATM   48  H21 UNL     1      -3.255  -0.685  -2.927  1.00  0.00           H  
HETATM   49  H22 UNL     1      -1.859  -3.004  -0.935  1.00  0.00           H  
HETATM   50  H23 UNL     1      -1.038  -2.059  -2.619  1.00  0.00           H  
HETATM   51  H24 UNL     1      -0.239   0.939   0.603  1.00  0.00           H  
HETATM   52  H25 UNL     1       1.726   2.111   1.228  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   31   32
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   33
CONECT    7    8   34   35
CONECT    8    9    9   27
CONECT    9   10   36
CONECT   10   11   11   37
CONECT   11   12   26
CONECT   12   13
CONECT   13   14   24   38
CONECT   14   15
CONECT   15   16   17   39
CONECT   16   40   41   42
CONECT   17   18   22   43
CONECT   18   19
CONECT   19   20   21   21
CONECT   20   44   45   46
CONECT   22   23   24   47
CONECT   23   48
CONECT   24   25   49
CONECT   25   50
CONECT   26   27   27   51
CONECT   27   52
END

HMDB0031945
     RDKit          3D
Niaziminin
 52 53  0  0  0  0  0  0  0  0999 V2000
    7.5764   -0.0588   -1.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1079    1.3709   -1.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7155    1.4763   -0.8612 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0794    0.9361    0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9277   -0.6906    0.3538 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790    1.7765    1.2736 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9180    1.2178    2.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6990    0.4246    2.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6053   -0.9201    2.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4787   -1.6258    1.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4084   -1.0064    1.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7213   -1.6891    0.9954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8740   -1.2453    0.3646 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9773   -1.5331    1.1747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0694   -0.7197    0.8437 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8165    0.6471    1.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1223   -0.5803   -0.6606 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4197   -0.2627   -1.1187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7545    0.9036   -1.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1539    1.1128   -2.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8394    1.7433   -1.9653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5588   -1.8019   -1.3293 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6230   -1.5917   -2.7239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0859   -1.9077   -0.9939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2746   -1.3740   -1.9648 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5265    0.3351    1.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6609    1.0545    1.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7830   -0.4611   -0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4652   -0.1505   -1.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7633   -0.6639   -1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5938    1.9076   -0.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3151    1.9340   -2.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7024    2.8142    1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    0.5739    2.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    2.0531    3.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4459   -1.4041    2.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3996   -2.6826    2.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7977   -0.1658    0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9618   -1.2103    1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3517    1.3337    0.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7504    1.1242    1.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1167    0.6039    2.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4723    0.2784   -0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2240    0.8337   -3.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8430    0.5137   -1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4317    2.1964   -2.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1208   -2.7214   -1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2552   -0.6849   -2.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8588   -3.0040   -0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0376   -2.0595   -2.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2388    0.9387    0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7261    2.1108    1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 17 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 11 26  1  0
 26 27  2  0
 27  8  1  0
 24 13  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  9 36  1  0
 10 37  1  0
 13 38  1  6
 15 39  1  1
 16 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  1
 20 44  1  0
 20 45  1  0
 20 46  1  0
 22 47  1  6
 23 48  1  0
 24 49  1  1
 25 50  1  0
 26 51  1  0
 27 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Niaziminin a	HMDB
Niaziminin b	HMDB
Niaziminine	HMDB
Niaziminine a	HMDB
Niaziminine b	HMDB
O-Ethyl-4-[(4'-O-acetyl-alpha-L-rhamnosyloxy)benzyl]thiocarbamate	HMDB
O-Ethyl-4-[(4’-O-acetyl-α-L-rhamnosyloxy)benzyl]thiocarbamate	HMDB
O-Ethyl 4-[(4'-O-acetyl-alpha-L-rhamnosyloxy)benzyl]thiocarbamate	HMDB
O-Ethyl 4-[(4’-O-acetyl-α-L-rhamnosyloxy)benzyl]thiocarbamate	HMDB
(e)-O-Ethyl 4-[(4'-O-acetyl-alpha-L-rhamnosyloxy)benzyl]thiocarbamate	HMDB
(e)-O-Ethyl 4-[(4’-O-acetyl-α-L-rhamnosyloxy)benzyl]thiocarbamate	HMDB
(e)-O-Ethyl-4-[(4'-O-acetyl-alpha-L-rhamnosyloxy)benzyl]thiocarbamate	HMDB
(e)-O-Ethyl-4-[(4’-O-acetyl-α-L-rhamnosyloxy)benzyl]thiocarbamate	HMDB
(Z)-O-Ethyl 4-[(4'-O-acetyl-alpha-L-rhamnosyloxy)benzyl]thiocarbamate	HMDB
(Z)-O-Ethyl 4-[(4’-O-acetyl-α-L-rhamnosyloxy)benzyl]thiocarbamate	HMDB
(Z)-O-Ethyl-4-[(4'-O-acetyl-alpha-L-rhamnosyloxy)benzyl]thiocarbamate	HMDB
(Z)-O-Ethyl-4-[(4’-O-acetyl-α-L-rhamnosyloxy)benzyl]thiocarbamate	HMDB
Niaziminin	HMDB

Chemical Formula

C₁₈H₂₅NO₇S

Average Molecular Weight

399.46

Monoisotopic Molecular Weight

399.135173323

IUPAC Name

(2S,3R,4S,5R,6S)-6-(4-{[(ethoxymethanethioyl)amino]methyl}phenoxy)-4,5-dihydroxy-2-methyloxan-3-yl acetate

Traditional Name

(2S,3R,4S,5R,6S)-6-(4-{[(ethoxymethanethioyl)amino]methyl}phenoxy)-4,5-dihydroxy-2-methyloxan-3-yl acetate

CAS Registry Number

147821-56-5

SMILES

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

InChI Identifier

InChI=1S/C18H25NO7S/c1-4-23-18(27)19-9-12-5-7-13(8-6-12)26-17-15(22)14(21)16(10(2)24-17)25-11(3)20/h5-8,10,14-17,21-22H,4,9H2,1-3H3,(H,19,27)/t10-,14-,15+,16-,17-/m0/s1

InChI Key

NZQNGCULBWTLGQ-DXJAZKPLSA-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
1,2-diol
Carboxylic acid ester
Secondary alcohol
Thiocarbamic acid derivative
Monocarboxylic acid or derivatives
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organosulfur compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic nitrogen compound
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Ingestion (HMDB: HMDB0031945)

Source

Exogenous

Food

Food (HMDB: HMDB0031945)

Exogenous (HMDB: HMDB0031945)

Endogenous

Plant

Plant (HMDB: HMDB0031945)

Endogenous (HMDB: HMDB0031945)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	168 - 170 °C	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	0.14 g/L	ALOGPS
logP	1.66	ALOGPS
logP	1.7	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	8.69	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	106.48 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	100.07 m³·mol⁻¹	ChemAxon
Polarizability	41.42 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]+	189.944	30932474
DeepCCS	[M-H]-	187.548	30932474
DeepCCS	[M-2H]-	220.432	30932474
DeepCCS	[M+Na]+	195.856	30932474
AllCCS	[M+H]+	193.7	32859911
AllCCS	[M+H-H2O]+	191.4	32859911
AllCCS	[M+NH4]+	195.9	32859911
AllCCS	[M+Na]+	196.5	32859911
AllCCS	[M-H]-	191.2	32859911
AllCCS	[M+Na-2H]-	191.9	32859911
AllCCS	[M+HCOO]-	192.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Niaziminin	CCOC(=S)NCC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]2O)C=C1	4989.0	Standard polar	33892256
Niaziminin	CCOC(=S)NCC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]2O)C=C1	2858.8	Standard non polar	33892256
Niaziminin	CCOC(=S)NCC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]2O)C=C1	3231.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Niaziminin,1TMS,isomer #1	CCOC(=S)NCC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O[Si](C)(C)C)[C@H]2O)C=C1	2885.2	Semi standard non polar	33892256
Niaziminin,1TMS,isomer #2	CCOC(=S)NCC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]2O[Si](C)(C)C)C=C1	2874.0	Semi standard non polar	33892256
Niaziminin,1TMS,isomer #3	CCOC(=S)N(CC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]2O)C=C1)[Si](C)(C)C	2842.5	Semi standard non polar	33892256
Niaziminin,2TMS,isomer #1	CCOC(=S)NCC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1	2894.3	Semi standard non polar	33892256
Niaziminin,2TMS,isomer #2	CCOC(=S)N(CC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O[Si](C)(C)C)[C@H]2O)C=C1)[Si](C)(C)C	2857.9	Semi standard non polar	33892256
Niaziminin,2TMS,isomer #3	CCOC(=S)N(CC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]2O[Si](C)(C)C)C=C1)[Si](C)(C)C	2859.4	Semi standard non polar	33892256
Niaziminin,3TMS,isomer #1	CCOC(=S)N(CC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1)[Si](C)(C)C	2878.8	Semi standard non polar	33892256
Niaziminin,3TMS,isomer #1	CCOC(=S)N(CC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1)[Si](C)(C)C	2771.5	Standard non polar	33892256
Niaziminin,1TBDMS,isomer #1	CCOC(=S)NCC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1	3072.7	Semi standard non polar	33892256
Niaziminin,1TBDMS,isomer #2	CCOC(=S)NCC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1	3068.8	Semi standard non polar	33892256
Niaziminin,1TBDMS,isomer #3	CCOC(=S)N(CC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]2O)C=C1)[Si](C)(C)C(C)(C)C	3109.6	Semi standard non polar	33892256
Niaziminin,2TBDMS,isomer #1	CCOC(=S)NCC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1	3230.1	Semi standard non polar	33892256
Niaziminin,2TBDMS,isomer #2	CCOC(=S)N(CC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1)[Si](C)(C)C(C)(C)C	3299.3	Semi standard non polar	33892256
Niaziminin,2TBDMS,isomer #3	CCOC(=S)N(CC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3302.9	Semi standard non polar	33892256
Niaziminin,3TBDMS,isomer #1	CCOC(=S)N(CC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](OC(C)=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	3438.8	Semi standard non polar	33892256
Niaziminin,3TBDMS,isomer #1	CCOC(=S)N(CC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](OC(C)=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	3270.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Niaziminin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Niaziminin 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 - Niaziminin 10V, Positive-QTOF	splash10-0udi-0142900000-fc19eb15bb925049c2bc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Niaziminin 20V, Positive-QTOF	splash10-0pb9-0931100000-ce1665fef4b236ac2ceb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Niaziminin 40V, Positive-QTOF	splash10-0ab9-0901000000-59f4434d5267de88a094	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Niaziminin 10V, Negative-QTOF	splash10-03di-0009000000-d09dd0313ccdc12a7c6f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Niaziminin 20V, Negative-QTOF	splash10-0a4i-9423000000-0a42c91310748246785c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Niaziminin 40V, Negative-QTOF	splash10-00di-3911000000-78294d8ab4aa2d3ac27f	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

FDB031410

KNApSAcK ID

C00057081

Chemspider ID

8199431

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10023860

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 Niaziminin (HMDB0031945)

MOL for HMDB0031945 (Niaziminin)

3D MOL for HMDB0031945 (Niaziminin)

3D SDF for HMDB0031945 (Niaziminin)

3D-SDF for HMDB0031945 (Niaziminin)

PDB for HMDB0031945 (Niaziminin)

3D PDB for HMDB0031945 (Niaziminin)

SMILES for HMDB0031945 (Niaziminin)

INCHI for HMDB0031945 (Niaziminin)

Structure for HMDB0031945 (Niaziminin)

3D Structure for HMDB0031945 (Niaziminin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra