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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:46:45 UTC

Update Date

2022-03-07 02:53:11 UTC

HMDB ID

HMDB0031947

Secondary Accession Numbers

HMDB31947

Metabolite Identification

Common Name

Niazicinin

Description

Niazicinin 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 Niazicinin.

Structure

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


  Mrv1652309272007302D          

 26 27  0  0  0  0            999 V2000
10013.546210014.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10016.404110016.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10017.119310015.7499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10017.832510016.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10018.545710015.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10019.260910016.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10017.832510016.9866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10012.120410013.6888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10010.690110014.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10012.120410016.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.690110016.1623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10015.690310015.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.975910016.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.261310015.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.261310014.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.975710014.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10015.690310014.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.118910016.1631    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10011.404410015.7505    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10011.404410014.9256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10012.118910014.5131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10012.833410014.9256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10012.833410015.7505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10009.975410015.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.260310016.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.976010014.9234    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
  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
 11 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
  4  7  2  0  0  0  0
M  END

HMDB0031947
     RDKit          3D
Niazicinin
 49 50  0  0  0  0  0  0  0  0999 V2000
    7.4087   -2.6727   -1.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4596   -1.8341   -0.5781 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0649   -0.5887   -1.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6480   -0.3564   -2.2706 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1690    0.1798   -0.5585 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2183    0.9956    0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8808    0.8156   -0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8130    0.3708    0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5827    0.1513   -0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3830    0.3583   -1.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8751    0.1327   -2.3557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9355    0.0338   -1.4073 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0990   -1.2205   -0.8904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1273   -1.2787    0.0584 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5659   -1.9599    1.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5917    0.0956    0.4386 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3348    0.1235    1.6204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8139    0.6840    2.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6119    0.7282    4.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6454    1.1053    2.6768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1232    0.8773   -0.7074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8981    2.2662   -0.5178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2560    0.5120   -1.9307 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1535    1.5547   -2.8332 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4621    0.8036   -2.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6977    1.0271   -1.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5728   -2.5663   -2.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3929   -2.5865   -0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0733   -3.7195   -0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1479    1.0968   -1.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0852    0.6201    1.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4668    2.0563    0.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9633    0.2068    1.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1737   -0.2360    0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6276    0.7072   -0.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9724   -1.9078   -0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6726   -1.4265    1.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2839   -1.9912    2.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997   -3.0035    1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6234    0.6338    0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6400    1.1233    3.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5753   -0.2116    4.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1486    1.4978    4.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1988    0.7935   -0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1791    2.4559    0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7667   -0.3843   -2.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1944    1.6099   -3.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2871    0.9600   -3.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5105    1.3674   -2.5577 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
 17 18  1  0
 18 19  1  0
 18 20  2  0
 16 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 10 25  1  0
 25 26  2  0
 26  7  1  0
 23 12  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  8 33  1  0
  9 34  1  0
 12 35  1  1
 14 36  1  6
 15 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  1
 19 41  1  0
 19 42  1  0
 19 43  1  0
 21 44  1  6
 22 45  1  0
 23 46  1  6
 24 47  1  0
 25 48  1  0
 26 49  1  0
M  END


  Mrv1652309272007302D          

 26 27  0  0  0  0            999 V2000
10013.546210014.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10016.404110016.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10017.119310015.7499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10017.832510016.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10018.545710015.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10019.260910016.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10017.832510016.9866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10012.120410013.6888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10010.690110014.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10012.120410016.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.690110016.1623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10015.690310015.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.975910016.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.261310015.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.261310014.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.975710014.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10015.690310014.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.118910016.1631    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10011.404410015.7505    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10011.404410014.9256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10012.118910014.5131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10012.833410014.9256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10012.833410015.7505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10009.975410015.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.260310016.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.976010014.9234    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
  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
 11 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
  4  7  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031947

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)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/C17H23NO8/c1-9-15(25-10(2)19)13(20)14(21)16(24-9)26-12-6-4-11(5-7-12)8-18-17(22)23-3/h4-7,9,13-16,20-21H,8H2,1-3H3,(H,18,22)/t9-,13-,14+,15-,16-/m0/s1

> <INCHI_KEY>
RHLFBIFJRZNCRZ-QOYUQHOESA-N

> <FORMULA>
C17H23NO8

> <MOLECULAR_WEIGHT>
369.37

> <EXACT_MASS>
369.142366705

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
37.33361701403169

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.57

> <JCHEM_LOGP>
0.45355395299999957

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.57167102804549

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.246752084781352

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6916081753265075

> <JCHEM_POLAR_SURFACE_AREA>
123.55000000000001

> <JCHEM_REFRACTIVITY>
87.33189999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.68e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031947
     RDKit          3D
Niazicinin
 49 50  0  0  0  0  0  0  0  0999 V2000
    7.4087   -2.6727   -1.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4596   -1.8341   -0.5781 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0649   -0.5887   -1.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6480   -0.3564   -2.2706 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1690    0.1798   -0.5585 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2183    0.9956    0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8808    0.8156   -0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8130    0.3708    0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5827    0.1513   -0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3830    0.3583   -1.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8751    0.1327   -2.3557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9355    0.0338   -1.4073 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0990   -1.2205   -0.8904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1273   -1.2787    0.0584 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5659   -1.9599    1.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5917    0.0956    0.4386 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3348    0.1235    1.6204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8139    0.6840    2.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6119    0.7282    4.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6454    1.1053    2.6768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1232    0.8773   -0.7074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8981    2.2662   -0.5178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2560    0.5120   -1.9307 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1535    1.5547   -2.8332 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4621    0.8036   -2.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6977    1.0271   -1.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5728   -2.5663   -2.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3929   -2.5865   -0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0733   -3.7195   -0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1479    1.0968   -1.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0852    0.6201    1.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4668    2.0563    0.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9633    0.2068    1.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1737   -0.2360    0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6276    0.7072   -0.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9724   -1.9078   -0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6726   -1.4265    1.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2839   -1.9912    2.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997   -3.0035    1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6234    0.6338    0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6400    1.1233    3.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5753   -0.2116    4.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1486    1.4978    4.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1988    0.7935   -0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1791    2.4559    0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7667   -0.3843   -2.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1944    1.6099   -3.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2871    0.9600   -3.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5105    1.3674   -2.5577 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
 17 18  1  0
 18 19  1  0
 18 20  2  0
 16 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 10 25  1  0
 25 26  2  0
 26  7  1  0
 23 12  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  8 33  1  0
  9 34  1  0
 12 35  1  1
 14 36  1  6
 15 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  1
 19 41  1  0
 19 42  1  0
 19 43  1  0
 21 44  1  6
 22 45  1  0
 23 46  1  6
 24 47  1  0
 25 48  1  0
 26 49  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    8691.9538693.758   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0    8697.2888696.836   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0    8698.6238696.066   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0    8699.9548696.836   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    8701.2858696.066   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0    8702.6208696.836   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0    8699.9548698.375   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0    8689.2918692.219   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0    8686.6228693.758   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0    8689.2918698.375   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0    8686.6228696.836   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0    8695.9558696.068   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8694.6228696.838   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8693.2888696.067   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8693.2888694.528   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8694.6218693.758   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8695.9558694.528   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8689.2898696.838   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8687.9558696.068   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8687.9558694.528   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8689.2898693.758   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8690.6228694.528   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0    8690.6228696.068   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0    8685.2878696.064   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8683.9538696.835   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0    8685.2898694.524   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   24                                                       
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   11   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0031947
HETATM    1  C1  UNL     1       7.409  -2.673  -1.164  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.460  -1.834  -0.578  1.00  0.00           O  
HETATM    3  C2  UNL     1       6.065  -0.589  -1.167  1.00  0.00           C  
HETATM    4  O2  UNL     1       6.648  -0.356  -2.271  1.00  0.00           O  
HETATM    5  N1  UNL     1       5.169   0.180  -0.559  1.00  0.00           N  
HETATM    6  C3  UNL     1       4.218   0.996   0.087  1.00  0.00           C  
HETATM    7  C4  UNL     1       2.881   0.816  -0.604  1.00  0.00           C  
HETATM    8  C5  UNL     1       1.813   0.371   0.159  1.00  0.00           C  
HETATM    9  C6  UNL     1       0.583   0.151  -0.455  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.383   0.358  -1.794  1.00  0.00           C  
HETATM   11  O3  UNL     1      -0.875   0.133  -2.356  1.00  0.00           O  
HETATM   12  C8  UNL     1      -1.936   0.034  -1.407  1.00  0.00           C  
HETATM   13  O4  UNL     1      -2.099  -1.221  -0.890  1.00  0.00           O  
HETATM   14  C9  UNL     1      -3.127  -1.279   0.058  1.00  0.00           C  
HETATM   15  C10 UNL     1      -2.566  -1.960   1.280  1.00  0.00           C  
HETATM   16  C11 UNL     1      -3.592   0.096   0.439  1.00  0.00           C  
HETATM   17  O5  UNL     1      -4.335   0.123   1.620  1.00  0.00           O  
HETATM   18  C12 UNL     1      -3.814   0.684   2.830  1.00  0.00           C  
HETATM   19  C13 UNL     1      -4.612   0.728   4.060  1.00  0.00           C  
HETATM   20  O6  UNL     1      -2.645   1.105   2.677  1.00  0.00           O  
HETATM   21  C14 UNL     1      -4.123   0.877  -0.707  1.00  0.00           C  
HETATM   22  O7  UNL     1      -3.898   2.266  -0.518  1.00  0.00           O  
HETATM   23  C15 UNL     1      -3.256   0.512  -1.931  1.00  0.00           C  
HETATM   24  O8  UNL     1      -3.153   1.555  -2.833  1.00  0.00           O  
HETATM   25  C16 UNL     1       1.462   0.804  -2.558  1.00  0.00           C  
HETATM   26  C17 UNL     1       2.698   1.027  -1.946  1.00  0.00           C  
HETATM   27  H1  UNL     1       7.573  -2.566  -2.232  1.00  0.00           H  
HETATM   28  H2  UNL     1       8.393  -2.587  -0.598  1.00  0.00           H  
HETATM   29  H3  UNL     1       7.073  -3.719  -0.966  1.00  0.00           H  
HETATM   30  H4  UNL     1       5.148   1.097  -1.589  1.00  0.00           H  
HETATM   31  H5  UNL     1       4.085   0.620   1.153  1.00  0.00           H  
HETATM   32  H6  UNL     1       4.467   2.056   0.221  1.00  0.00           H  
HETATM   33  H7  UNL     1       1.963   0.207   1.220  1.00  0.00           H  
HETATM   34  H8  UNL     1      -0.174  -0.236   0.242  1.00  0.00           H  
HETATM   35  H9  UNL     1      -1.628   0.707  -0.544  1.00  0.00           H  
HETATM   36  H10 UNL     1      -3.972  -1.908  -0.354  1.00  0.00           H  
HETATM   37  H11 UNL     1      -1.673  -1.426   1.663  1.00  0.00           H  
HETATM   38  H12 UNL     1      -3.284  -1.991   2.118  1.00  0.00           H  
HETATM   39  H13 UNL     1      -2.200  -3.003   1.037  1.00  0.00           H  
HETATM   40  H14 UNL     1      -2.623   0.634   0.733  1.00  0.00           H  
HETATM   41  H15 UNL     1      -5.640   1.123   3.881  1.00  0.00           H  
HETATM   42  H16 UNL     1      -4.575  -0.212   4.613  1.00  0.00           H  
HETATM   43  H17 UNL     1      -4.149   1.498   4.757  1.00  0.00           H  
HETATM   44  H18 UNL     1      -5.199   0.793  -0.913  1.00  0.00           H  
HETATM   45  H19 UNL     1      -4.179   2.456   0.441  1.00  0.00           H  
HETATM   46  H20 UNL     1      -3.767  -0.384  -2.372  1.00  0.00           H  
HETATM   47  H21 UNL     1      -2.194   1.610  -3.151  1.00  0.00           H  
HETATM   48  H22 UNL     1       1.287   0.960  -3.610  1.00  0.00           H  
HETATM   49  H23 UNL     1       3.511   1.367  -2.558  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   30
CONECT    6    7   31   32
CONECT    7    8    8   26
CONECT    8    9   33
CONECT    9   10   10   34
CONECT   10   11   25
CONECT   11   12
CONECT   12   13   23   35
CONECT   13   14
CONECT   14   15   16   36
CONECT   15   37   38   39
CONECT   16   17   21   40
CONECT   17   18
CONECT   18   19   20   20
CONECT   19   41   42   43
CONECT   21   22   23   44
CONECT   22   45
CONECT   23   24   46
CONECT   24   47
CONECT   25   26   26   48
CONECT   26   49
END

HMDB0031947
     RDKit          3D
Niazicinin
 49 50  0  0  0  0  0  0  0  0999 V2000
    7.4087   -2.6727   -1.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4596   -1.8341   -0.5781 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0649   -0.5887   -1.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6480   -0.3564   -2.2706 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1690    0.1798   -0.5585 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2183    0.9956    0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8808    0.8156   -0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8130    0.3708    0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5827    0.1513   -0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3830    0.3583   -1.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8751    0.1327   -2.3557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9355    0.0338   -1.4073 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0990   -1.2205   -0.8904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1273   -1.2787    0.0584 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5659   -1.9599    1.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5917    0.0956    0.4386 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3348    0.1235    1.6204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8139    0.6840    2.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6119    0.7282    4.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6454    1.1053    2.6768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1232    0.8773   -0.7074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8981    2.2662   -0.5178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2560    0.5120   -1.9307 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1535    1.5547   -2.8332 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4621    0.8036   -2.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6977    1.0271   -1.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5728   -2.5663   -2.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3929   -2.5865   -0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0733   -3.7195   -0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1479    1.0968   -1.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0852    0.6201    1.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4668    2.0563    0.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9633    0.2068    1.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1737   -0.2360    0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6276    0.7072   -0.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9724   -1.9078   -0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6726   -1.4265    1.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2839   -1.9912    2.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997   -3.0035    1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6234    0.6338    0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6400    1.1233    3.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5753   -0.2116    4.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1486    1.4978    4.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1988    0.7935   -0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1791    2.4559    0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7667   -0.3843   -2.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1944    1.6099   -3.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2871    0.9600   -3.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5105    1.3674   -2.5577 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
 17 18  1  0
 18 19  1  0
 18 20  2  0
 16 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 10 25  1  0
 25 26  2  0
 26  7  1  0
 23 12  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  8 33  1  0
  9 34  1  0
 12 35  1  1
 14 36  1  6
 15 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  1
 19 41  1  0
 19 42  1  0
 19 43  1  0
 21 44  1  6
 22 45  1  0
 23 46  1  6
 24 47  1  0
 25 48  1  0
 26 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(e)-O-Methyl 4-[(4'-O-acetyl-alpha-L-rhamnosyloxy)benzyl]carbamate	HMDB
(e)-O-Methyl 4-[(4’-O-acetyl-α-L-rhamnosyloxy)benzyl]carbamate	HMDB
(e)-O-Methyl-4-[(4'-O-acetyl-alpha-L-rhamnosyloxy)benzyl]carbamate	HMDB
(e)-O-Methyl-4-[(4’-O-acetyl-α-L-rhamnosyloxy)benzyl]carbamate	HMDB
Niazicinin a	HMDB
O-Methyl 4-[(4'-O-acetyl-alpha-L-rhamnosyloxy)benzyl]carbamate	HMDB
O-Methyl 4-[(4’-O-acetyl-α-L-rhamnosyloxy)benzyl]carbamate	HMDB
O-Methyl-4-[(4'-O-acetyl-alpha-L-rhamnosyloxy)benzyl]carbamate	HMDB
O-Methyl-4-[(4’-O-acetyl-α-L-rhamnosyloxy)benzyl]carbamate	HMDB
Niazicinin	HMDB

Chemical Formula

C₁₇H₂₃NO₈

Average Molecular Weight

369.37

Monoisotopic Molecular Weight

369.142366705

IUPAC Name

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

Traditional Name

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

CAS Registry Number

163812-19-9

SMILES

COC(=O)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/C17H23NO8/c1-9-15(25-10(2)19)13(20)14(21)16(24-9)26-12-6-4-11(5-7-12)8-18-17(22)23-3/h4-7,9,13-16,20-21H,8H2,1-3H3,(H,18,22)/t9-,13-,14+,15-,16-/m0/s1

InChI Key

RHLFBIFJRZNCRZ-QOYUQHOESA-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
Methylcarbamate
Carbamic acid ester
1,2-diol
Carboxylic acid ester
Carbonic acid derivative
Secondary alcohol
Monocarboxylic acid or derivatives
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic nitrogen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0031947)
Cytoplasm (HMDB: HMDB0031947)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031947)

Source

Exogenous

Food

Food (HMDB: HMDB0031947)

Exogenous (HMDB: HMDB0031947)

Endogenous

Plant

Plant (HMDB: HMDB0031947)

Endogenous (HMDB: HMDB0031947)

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	4872 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	3.68 g/L	ALOGPS
logP	0.57	ALOGPS
logP	0.45	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	12.25	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	123.55 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	87.33 m³·mol⁻¹	ChemAxon
Polarizability	37.33 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]+	184.268	30932474
DeepCCS	[M-H]-	181.873	30932474
DeepCCS	[M-2H]-	214.756	30932474
DeepCCS	[M+Na]+	190.181	30932474
AllCCS	[M+H]+	187.3	32859911
AllCCS	[M+H-H2O]+	184.7	32859911
AllCCS	[M+NH4]+	189.7	32859911
AllCCS	[M+Na]+	190.4	32859911
AllCCS	[M-H]-	185.4	32859911
AllCCS	[M+Na-2H]-	185.9	32859911
AllCCS	[M+HCOO]-	186.6	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.	5.23 minutes	32390414
Predicted by Siyang on May 30, 2022	10.8272 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.09 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1674.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	202.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	116.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	166.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	54.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	292.9 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	340.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	304.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	775.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	395.0 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	1170.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	248.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	263.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	323.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	224.9 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	98.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Niazicinin	COC(=O)NCC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]2O)C=C1	3977.4	Standard polar	33892256
Niazicinin	COC(=O)NCC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]2O)C=C1	2643.5	Standard non polar	33892256
Niazicinin	COC(=O)NCC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]2O)C=C1	2848.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Niazicinin,1TMS,isomer #1	COC(=O)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	2701.6	Semi standard non polar	33892256
Niazicinin,1TMS,isomer #2	COC(=O)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	2694.9	Semi standard non polar	33892256
Niazicinin,1TMS,isomer #3	COC(=O)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	2640.3	Semi standard non polar	33892256
Niazicinin,2TMS,isomer #1	COC(=O)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	2723.8	Semi standard non polar	33892256
Niazicinin,2TMS,isomer #2	COC(=O)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	2661.5	Semi standard non polar	33892256
Niazicinin,2TMS,isomer #3	COC(=O)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	2657.0	Semi standard non polar	33892256
Niazicinin,3TMS,isomer #1	COC(=O)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	2703.2	Semi standard non polar	33892256
Niazicinin,3TMS,isomer #1	COC(=O)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	2735.0	Standard non polar	33892256
Niazicinin,1TBDMS,isomer #1	COC(=O)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	2915.3	Semi standard non polar	33892256
Niazicinin,1TBDMS,isomer #2	COC(=O)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	2919.1	Semi standard non polar	33892256
Niazicinin,1TBDMS,isomer #3	COC(=O)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	2912.9	Semi standard non polar	33892256
Niazicinin,2TBDMS,isomer #1	COC(=O)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	3120.8	Semi standard non polar	33892256
Niazicinin,2TBDMS,isomer #2	COC(=O)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	3129.4	Semi standard non polar	33892256
Niazicinin,2TBDMS,isomer #3	COC(=O)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	3130.7	Semi standard non polar	33892256
Niazicinin,3TBDMS,isomer #1	COC(=O)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	3312.7	Semi standard non polar	33892256
Niazicinin,3TBDMS,isomer #1	COC(=O)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	3288.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Niazicinin 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 - Niazicinin 10V, Negative-QTOF	splash10-002o-6159000000-81506549f2ad42eea054	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Niazicinin 20V, Negative-QTOF	splash10-0a4i-9422000000-9497d4f897aba22b604f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Niazicinin 40V, Negative-QTOF	splash10-00di-2901000000-0419005b3c20e622bfa1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Niazicinin 10V, Positive-QTOF	splash10-05gi-0915000000-081029d3aca19109f3d3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Niazicinin 20V, Positive-QTOF	splash10-0a4i-0911000000-16b19c1e532f242ff6db	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Niazicinin 40V, Positive-QTOF	splash10-0a4i-3900000000-34260e98ecd8b6b716a8	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB031411

KNApSAcK ID

C00057129

Chemspider ID

103885351

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101920262

PDB ID

Not Available

ChEBI ID

174923

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1828941

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 Niazicinin (HMDB0031947)

MOL for HMDB0031947 (Niazicinin)

3D MOL for HMDB0031947 (Niazicinin)

3D SDF for HMDB0031947 (Niazicinin)

3D-SDF for HMDB0031947 (Niazicinin)

PDB for HMDB0031947 (Niazicinin)

3D PDB for HMDB0031947 (Niazicinin)

SMILES for HMDB0031947 (Niazicinin)

INCHI for HMDB0031947 (Niazicinin)

Structure for HMDB0031947 (Niazicinin)

3D Structure for HMDB0031947 (Niazicinin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra