NP-MRD: Showing NP-Card for Regaloside C (NP0140237)

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Record Information

Version

2.0

Created at

2022-06-29 21:15:44 UTC

Updated at

2022-06-29 21:15:44 UTC

NP-MRD ID

NP0140237

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Regaloside C

Description

Regaloside C belongs to the class of organic compounds known as glycosylmonoacylglycerols. These are glycosylglycerols carrying exactly one fatty acyl chain attached to the glycerol moiety through an ester linkage. Regaloside C is found in Lilium brownii, Lilium henryi, Lilium mackliniae, Lilium martagon and Lilium pardalinum. Regaloside C was first documented in 2007 (PMID: 18027661). Based on a literature review a small amount of articles have been published on Regaloside C (PMID: 35462288) (PMID: 34980390) (PMID: 33605948).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292223152D          

 29 30  0  0  1  0            999 V2000
   -3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 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
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  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
 16 21  1  0  0  0  0
 20 22  1  1  0  0  0
 22 23  1  0  0  0  0
 19 24  1  6  0  0  0
 18 25  1  1  0  0  0
 17 26  1  6  0  0  0
 13 27  1  6  0  0  0
  4 28  1  0  0  0  0
  3 29  1  0  0  0  0
M  END

     RDKit          3D

 53 54  0  0  0  0  0  0  0  0999 V2000
    2.2872    2.2493   -1.0905 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6680    1.2548   -0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1171    0.9812   -0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5892   -0.0569    0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9962   -0.4011    0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3441   -1.5244    1.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6681   -1.8768    1.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6764   -1.1333    0.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9910   -1.5208    0.8173 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3625   -0.0196   -0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3159    0.7781   -0.6920 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0140    0.3110   -0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7647    0.4440    0.1851 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3897    0.7052    0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1701    0.6583   -1.2601 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0096   -0.5912   -1.8656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6714    0.9721   -1.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2457   -0.0308   -0.3804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5970    0.1269   -0.2032 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9996    0.2779    1.1004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3506    0.6236    1.0938 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8093    1.1352    2.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1747    1.4460    2.2985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1226   -0.5829    0.6409 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4872   -0.4652    0.8688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8198   -0.7622   -0.8421 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5083   -1.8119   -1.4013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3058   -1.0032   -0.9156 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9063   -1.0016   -2.2319 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8189    1.6293   -0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8287   -0.6835    0.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5651   -2.1010    1.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8983   -2.7640    1.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7781   -1.0556    0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2903    0.5809   -0.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7782    1.1868   -0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1571    0.0334    0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2481    1.7436    0.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3310    1.4018   -1.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1848   -1.3409   -1.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0686    0.8804   -2.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8419    1.9818   -0.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8907    1.0663   -0.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4675    1.4417    0.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7307    0.3990    3.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2954    2.0712    2.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2969    2.2044    1.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6916   -1.4824    1.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6537   -0.8410    1.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0766    0.2239   -1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0109   -2.2695   -0.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1368   -1.9770   -0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0586   -1.5116   -2.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 22  1  0
 22 21  1  0
 21 20  1  0
 20 19  1  0
 19 18  1  0
 18 17  1  0
 17 15  1  0
 15 16  1  0
 15 14  1  0
 14 13  1  0
 13  2  1  0
  2  1  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 12  2  0
 12 10  1  0
 10 11  1  0
 10  8  2  0
  8  9  1  0
  8  7  1  0
  7  6  2  0
 19 28  1  0
 28 29  1  0
 28 26  1  0
 26 27  1  0
 26 24  1  0
 24 25  1  0
 24 21  1  0
  6  5  1  0
 23 47  1  0
 22 45  1  0
 22 46  1  0
 21 44  1  6
 19 43  1  6
 17 41  1  0
 17 42  1  0
 15 39  1  6
 16 40  1  0
 14 37  1  0
 14 38  1  0
  3 30  1  0
  4 31  1  0
 12 36  1  0
 11 35  1  0
  9 34  1  0
  7 33  1  0
  6 32  1  0
 28 52  1  1
 29 53  1  0
 26 50  1  6
 27 51  1  0
 24 48  1  1
 25 49  1  0
M  END


  Mrv1652306292223152D          

 29 30  0  0  1  0            999 V2000
   -3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 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
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  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
 16 21  1  0  0  0  0
 20 22  1  1  0  0  0
 22 23  1  0  0  0  0
 19 24  1  6  0  0  0
 18 25  1  1  0  0  0
 17 26  1  6  0  0  0
 13 27  1  6  0  0  0
  4 28  1  0  0  0  0
  3 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0140237

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](OC[C@H](O)COC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H24O11/c19-6-13-15(24)16(25)17(26)18(29-13)28-8-10(20)7-27-14(23)4-2-9-1-3-11(21)12(22)5-9/h1-5,10,13,15-22,24-26H,6-8H2/b4-2+/t10-,13-,15-,16+,17-,18-/m1/s1

> <INCHI_KEY>
DVLNCWXFKKSRQB-NSVVQGBUSA-N

> <FORMULA>
C18H24O11

> <MOLECULAR_WEIGHT>
416.379

> <EXACT_MASS>
416.131861593

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
40.70597080968308

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-hydroxy-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
-1.21

> <JCHEM_LOGP>
-1.1830895936666659

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.05499676338571

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.208187897621544

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422314084

> <JCHEM_POLAR_SURFACE_AREA>
186.37

> <JCHEM_REFRACTIVITY>
96.45889999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-hydroxy-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      -6.668  -8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.336  -8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.002  -6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335  -6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      10.669  -6.160   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       9.336  -3.850   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.001  -3.850   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.334  -8.470   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -10.669  -6.160   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0     -10.669  -9.240   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   29                                                  
CONECT    4    3    5   28                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   27                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18   26                                                  
CONECT   18   17   19   25                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   16                                                       
CONECT   22   20   23                                                       
CONECT   23   22                                                            
CONECT   24   19                                                            
CONECT   25   18                                                            
CONECT   26   17                                                            
CONECT   27   13                                                            
CONECT   28    4                                                            
CONECT   29    3                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₂₄O₁₁

Average Mass

416.3790 Da

Monoisotopic Mass

416.13186 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](OC[C@H](O)COC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C18H24O11/c19-6-13-15(24)16(25)17(26)18(29-13)28-8-10(20)7-27-14(23)4-2-9-1-3-11(21)12(22)5-9/h1-5,10,13,15-22,24-26H,6-8H2/b4-2+/t10-,13-,15-,16+,17-,18-/m1/s1

InChI Key

DVLNCWXFKKSRQB-NSVVQGBUSA-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
Lilium brownii	LOTUS Database	35616633
Lilium henryi	LOTUS Database	35616633
Lilium mackliniae	LOTUS Database	35616633
Lilium martagon	LOTUS Database	35616633
Lilium pardalinum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycosylmonoacylglycerols. These are glycosylglycerols carrying exactly one fatty acyl chain attached to the glycerol moiety through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Glycosylglycerols

Direct Parent

Glycosylmonoacylglycerols

Alternative Parents

Substituents

Glycosylmonoacylglycerol
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hexose monosaccharide
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Glycosyl compound
O-glycosyl compound
Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Monosaccharide
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Acetal
Monocarboxylic acid or derivatives
Polyol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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

68026731

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14135348

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Qin Y, Jin J, Zhou RR, Fang LZ, Liu H, Zhong C, Xie Y, Liu PA, Qin YH, Zhang SH: Integrative analysis of metabolome and transcriptome provide new insights into the bitter components of Lilium lancifolium and Lilium brownii. J Pharm Biomed Anal. 2022 Jun 5;215:114778. doi: 10.1016/j.jpba.2022.114778. Epub 2022 Apr 20. [PubMed:35462288 ]
Liang ZX, Zhang JZ, Xin C, Li D, Sun MY, Shi L: Analysis of edible characteristics, antioxidant capacities, and phenolic pigment monomers in Lilium bulbs native to China. Food Res Int. 2022 Jan;151:110854. doi: 10.1016/j.foodres.2021.110854. Epub 2021 Dec 2. [PubMed:34980390 ]
Chen L, Yang YY, Zhou RR, Fang LZ, Zhao D, Cai P, Yu R, Zhang SH, Huang JH: The extraction of phenolic acids and polysaccharides from Lilium lancifolium Thunb. using a deep eutectic solvent. Anal Methods. 2021 Mar 18;13(10):1226-1231. doi: 10.1039/d0ay02352c. [PubMed:33605948 ]
Hu WY, Duan JA, Qian DW, Wang DW: [Studies on chemical constituents in fresh fleshy scaleleaf of Lilium lancifolium]. Zhongguo Zhong Yao Za Zhi. 2007 Aug;32(16):1656-9. [PubMed:18027661 ]

Showing NP-Card for Regaloside C (NP0140237)

MOL for NP0140237 (Regaloside C)

3D MOL for NP0140237 (Regaloside C)

3D SDF for NP0140237 (Regaloside C)

3D-SDF for NP0140237 (Regaloside C)

PDB for NP0140237 (Regaloside C)

3D PDB for NP0140237 (Regaloside C)

SMILES for NP0140237 (Regaloside C)

INCHI for NP0140237 (Regaloside C)

Structure for NP0140237 (Regaloside C)

3D Structure for NP0140237 (Regaloside C)