NP-MRD: Showing NP-Card for 3,4,5-trihydroxy-6-[(2,4,5,6,7-pentahydroxy-1-oxooctan-3-yl)oxy]oxane-2-carboxylic acid (NP0218943)

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Record Information

Version

2.0

Created at

2022-09-05 19:46:14 UTC

Updated at

2022-09-05 19:46:14 UTC

NP-MRD ID

NP0218943

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,4,5-trihydroxy-6-[(2,4,5,6,7-pentahydroxy-1-oxooctan-3-yl)oxy]oxane-2-carboxylic acid

Description

3,4,5-Trihydroxy-6-[(2,4,5,6,7-pentahydroxy-1-oxooctan-3-yl)oxy]oxane-2-carboxylic acid belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. 3,4,5-trihydroxy-6-[(2,4,5,6,7-pentahydroxy-1-oxooctan-3-yl)oxy]oxane-2-carboxylic acid is found in Tussilago farfara. Based on a literature review very few articles have been published on 3,4,5-trihydroxy-6-[(2,4,5,6,7-pentahydroxy-1-oxooctan-3-yl)oxy]oxane-2-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052221462D          

 27 27  0  0  0  0            999 V2000
    0.8889   -3.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589   -4.9046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391   -3.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792   -4.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091   -5.3723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893   -4.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8593   -3.6573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294   -5.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8593   -5.8400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3994   -6.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2096   -6.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7497   -6.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5598   -6.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8298   -5.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0999   -7.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4796   -7.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197   -8.3346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695   -7.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3994   -8.6464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294   -7.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193   -7.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9395   -4.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4796   -5.5282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2096   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197   -3.9691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 10 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END

     RDKit          3D

 51 51  0  0  0  0  0  0  0  0999 V2000
    4.4441   -0.5721    3.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0940   -0.4141    2.5389 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1042   -1.0548    3.2980 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0510   -1.0342    1.1520 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3008   -2.4019    1.1908 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6317   -0.8080    0.6371 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4387    0.5658    0.6195 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4840   -1.3890   -0.7232 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7172   -2.7733   -0.7335 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1406   -1.0891   -1.3232 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0868    0.2497   -1.2994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347    0.6318   -0.8719 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4142    1.4679    0.1982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6198    1.2793    0.8628 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9626    2.4530    1.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0221    2.4311    2.3530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1489    3.5578    1.7540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7503    0.8846   -0.0399 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0974   -0.4738    0.0920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5876    1.2991   -1.4607 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1758    2.5610   -1.7124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1711    1.2585   -1.9739 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7843    2.5776   -2.2207 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3335   -1.4382   -2.8300 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5709   -2.7883   -2.9351 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5502   -0.7062   -3.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600   -1.2961   -3.6643 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2113   -0.6036    2.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4481   -1.5153    3.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5980    0.3077    3.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8103    0.6508    2.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275   -0.5206    4.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7589   -0.5528    0.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8787   -2.6196    1.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9553   -1.2682    1.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2375    1.0290    0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2399   -0.8683   -1.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2475   -3.1279    0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6867   -1.7223   -0.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8819   -0.3146   -0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4506    0.4303    1.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7025    3.7584    2.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6669    1.4289    0.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3138   -0.6323    1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2063    0.5875   -2.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9662    2.8306   -2.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1136    0.6908   -2.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5042    3.0185   -1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5110   -1.0663   -3.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1619   -3.2670   -3.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5876    0.3684   -3.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 14 15  1  0
 15 17  1  0
 15 16  2  0
 10 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 22 12  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  6
  3 32  1  0
  4 33  1  6
  5 34  1  0
  6 35  1  1
  7 36  1  0
  8 37  1  6
  9 38  1  0
 10 39  1  1
 12 40  1  1
 14 41  1  1
 18 43  1  1
 19 44  1  0
 20 45  1  6
 21 46  1  0
 22 47  1  6
 23 48  1  0
 17 42  1  0
 24 49  1  6
 25 50  1  0
 26 51  1  0
M  END


  Mrv1652309052221462D          

 27 27  0  0  0  0            999 V2000
    0.8889   -3.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589   -4.9046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391   -3.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792   -4.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091   -5.3723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893   -4.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8593   -3.6573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294   -5.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8593   -5.8400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3994   -6.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2096   -6.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7497   -6.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5598   -6.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8298   -5.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0999   -7.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4796   -7.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197   -8.3346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695   -7.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3994   -8.6464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294   -7.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193   -7.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9395   -4.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4796   -5.5282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2096   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197   -3.9691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 10 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0218943

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)C(O)C(O)C(O)C(OC1OC(C(O)C(O)C1O)C(O)=O)C(O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H24O13/c1-3(16)5(18)6(19)8(21)11(4(17)2-15)26-14-10(23)7(20)9(22)12(27-14)13(24)25/h2-12,14,16-23H,1H3,(H,24,25)

> <INCHI_KEY>
BJVOBVLCAZQGHB-UHFFFAOYSA-N

> <FORMULA>
C14H24O13

> <MOLECULAR_WEIGHT>
400.333

> <EXACT_MASS>
400.121690833

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
36.062471035911216

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-[(2,4,5,6,7-pentahydroxy-1-oxooctan-3-yl)oxy]oxane-2-carboxylic acid

> <JCHEM_LOGP>
-5.232681588

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.961579395002675

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1619940639509827

> <JCHEM_PKA_STRONGEST_BASIC>
-3.643918280031656

> <JCHEM_POLAR_SURFACE_AREA>
234.66999999999996

> <JCHEM_REFRACTIVITY>
80.0076

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-[(2,4,5,6,7-pentahydroxy-1-oxooctan-3-yl)oxy]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       1.659  -6.536   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.163  -9.155   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.180  -7.409   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.684  -5.954   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.188  -8.573   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.684 -10.028   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.700  -8.282   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       7.204  -6.827   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       7.708  -9.446   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.204 -10.901   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       8.212 -12.065   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       9.725 -11.774   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      10.733 -12.939   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.245 -12.648   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      12.749 -11.192   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      13.253 -13.812   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      10.229 -14.394   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      11.237 -15.558   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.716 -14.685   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.212 -16.140   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.708 -13.521   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.196 -13.812   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       9.220  -9.155   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.229 -10.319   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       9.725  -7.700   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      11.237  -7.409   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   24                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   22                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   14   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   12   23                                                  
CONECT   23   22                                                            
CONECT   24   10   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   54    0
END

View in JSmol

Synonyms

Value	Source
3,4,5-Trihydroxy-6-[(2,4,5,6,7-pentahydroxy-1-oxooctan-3-yl)oxy]oxane-2-carboxylate	Generator

Chemical Formula

C₁₄H₂₄O₁₃

Average Mass

400.3330 Da

Monoisotopic Mass

400.12169 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(O)C(O)C(O)C(O)C(OC1OC(C(O)C(O)C1O)C(O)=O)C(O)C=O

InChI Identifier

InChI=1S/C14H24O13/c1-3(16)5(18)6(19)8(21)11(4(17)2-15)26-14-10(23)7(20)9(22)12(27-14)13(24)25/h2-12,14,16-23H,1H3,(H,24,25)

InChI Key

BJVOBVLCAZQGHB-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Tussilago farfara	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Alkyl glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Fatty alcohol
Beta-hydroxy acid
Pyran
Oxane
Hydroxy acid
Alpha-hydroxyaldehyde
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Alcohol
Aldehyde
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163069053

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3,4,5-trihydroxy-6-[(2,4,5,6,7-pentahydroxy-1-oxooctan-3-yl)oxy]oxane-2-carboxylic acid (NP0218943)

MOL for NP0218943 (3,4,5-trihydroxy-6-[(2,4,5,6,7-pentahydroxy-1-oxooctan-3-yl)oxy]oxane-2-carboxylic acid)

3D MOL for NP0218943 (3,4,5-trihydroxy-6-[(2,4,5,6,7-pentahydroxy-1-oxooctan-3-yl)oxy]oxane-2-carboxylic acid)

3D SDF for NP0218943 (3,4,5-trihydroxy-6-[(2,4,5,6,7-pentahydroxy-1-oxooctan-3-yl)oxy]oxane-2-carboxylic acid)

3D-SDF for NP0218943 (3,4,5-trihydroxy-6-[(2,4,5,6,7-pentahydroxy-1-oxooctan-3-yl)oxy]oxane-2-carboxylic acid)

PDB for NP0218943 (3,4,5-trihydroxy-6-[(2,4,5,6,7-pentahydroxy-1-oxooctan-3-yl)oxy]oxane-2-carboxylic acid)

3D PDB for NP0218943 (3,4,5-trihydroxy-6-[(2,4,5,6,7-pentahydroxy-1-oxooctan-3-yl)oxy]oxane-2-carboxylic acid)

SMILES for NP0218943 (3,4,5-trihydroxy-6-[(2,4,5,6,7-pentahydroxy-1-oxooctan-3-yl)oxy]oxane-2-carboxylic acid)

INCHI for NP0218943 (3,4,5-trihydroxy-6-[(2,4,5,6,7-pentahydroxy-1-oxooctan-3-yl)oxy]oxane-2-carboxylic acid)

Structure for NP0218943 (3,4,5-trihydroxy-6-[(2,4,5,6,7-pentahydroxy-1-oxooctan-3-yl)oxy]oxane-2-carboxylic acid)

3D Structure for NP0218943 (3,4,5-trihydroxy-6-[(2,4,5,6,7-pentahydroxy-1-oxooctan-3-yl)oxy]oxane-2-carboxylic acid)