NP-MRD: Showing NP-Card for Regaloside D (NP0140179)

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Record Information

Version

2.0

Created at

2022-06-29 20:49:41 UTC

Updated at

2022-06-29 20:49:41 UTC

NP-MRD ID

NP0140179

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Regaloside D

Description

Regaloside D belongs to the class of organic compounds known as glycosylglycerols. These are glycerolipids structurally characterized by the presence of one or more sugar residues attached to glycerol via a glycosidic linkage. Regaloside D is found in Lilium auratum and Lilium mackliniae. Regaloside D was first documented in 2020 (PMID: 32149232). Based on a literature review very few articles have been published on Regaloside D (PMID: 34980390).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292222492D          

 28 29  0  0  1  0            999 V2000
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    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
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    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
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   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
    4.2868   -4.1250    0.0000 C   0  0  2  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   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  2  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
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    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
 13 16  1  1  0  0  0
 17 16  1  1  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
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 21 23  1  1  0  0  0
 23 24  1  0  0  0  0
 20 25  1  6  0  0  0
 19 26  1  1  0  0  0
 18 27  1  6  0  0  0
  3 28  1  0  0  0  0
M  END

     RDKit          3D

 52 53  0  0  0  0  0  0  0  0999 V2000
    1.1548   -0.1550    1.8935 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7427    0.8937    1.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9620    0.7570    0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4129   -0.4261    0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5994   -0.6347   -0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9929   -1.9411   -0.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1129   -2.1721   -1.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8955   -1.1339   -1.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0184   -1.3968   -2.7370 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5285    0.1482   -1.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3789    0.3665   -0.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2203    2.1051    1.9409 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0719    2.2245    2.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2383    1.8723    2.1275 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2952    2.1024    3.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5758    1.9441    2.7377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3397    0.6269    1.6151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0430    0.5216    0.4299 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2505   -0.1517    0.8051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1366   -0.2966   -0.2178 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2336   -1.2251    0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1969   -1.4486   -0.6927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5477   -0.9259   -1.4547 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4643   -0.8385   -2.4984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2194   -0.3697   -1.8214 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6200   -1.2169   -2.7527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3729   -0.3834   -0.5351 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0591   -0.0700   -0.8556 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4979    1.6382    0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8403   -1.2957    0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3977   -2.7658   -0.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4368   -3.1853   -1.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695   -2.3553   -2.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1026    1.0133   -2.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1165    1.3940   -0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2831    1.6392    3.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0753    3.3181    3.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5886    2.6001    1.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1693    1.4683    4.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1808    3.1582    3.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2061    2.6324    3.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4246    1.4711    0.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6364    0.6551   -0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6510   -0.8683    1.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7100   -2.1904    0.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4689   -2.4119   -0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4070   -2.0147   -1.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1620   -0.1483   -2.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3091    0.6774   -2.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2578   -1.5406   -3.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4086   -1.4376   -0.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0624   -0.2280   -1.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13 12  1  0
 12  2  1  0
  2  1  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 11  5  1  0
 27 18  1  0
 16 41  1  0
 15 39  1  0
 15 40  1  0
 14 38  1  6
 13 36  1  0
 13 37  1  0
  3 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 18 42  1  6
 20 43  1  6
 21 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  1
 24 48  1  0
 25 49  1  6
 26 50  1  0
 27 51  1  1
 28 52  1  0
M  END


  Mrv1652306292222492D          

 28 29  0  0  1  0            999 V2000
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    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
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    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
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   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
    4.2868   -4.1250    0.0000 C   0  0  2  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   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  2  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
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    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
 13 16  1  1  0  0  0
 17 16  1  1  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
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 21 23  1  1  0  0  0
 23 24  1  0  0  0  0
 20 25  1  6  0  0  0
 19 26  1  1  0  0  0
 18 27  1  6  0  0  0
  3 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0140179

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@@H](COC(=O)\C=C\C1=CC=C(O)C=C1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H24O10/c19-7-12(27-18-17(25)16(24)15(23)13(8-20)28-18)9-26-14(22)6-3-10-1-4-11(21)5-2-10/h1-6,12-13,15-21,23-25H,7-9H2/b6-3+/t12-,13+,15+,16-,17+,18+/m0/s1

> <INCHI_KEY>
HHNPREGNVCFCOP-MHSMMQCRSA-N

> <FORMULA>
C18H24O10

> <MOLECULAR_WEIGHT>
400.38

> <EXACT_MASS>
400.136946973

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
39.40063379980586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.73

> <JCHEM_LOGP>
-0.879524272

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.209163762349334

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.397972056575767

> <JCHEM_PKA_STRONGEST_BASIC>
-2.975558428242702

> <JCHEM_POLAR_SURFACE_AREA>
166.14000000000001

> <JCHEM_REFRACTIVITY>
94.478

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-hydroxy-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl (2E)-3-(4-hydroxyphenyl)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       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      13.337 -12.320   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      14.670 -10.010   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      14.670  -6.930   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -4.001 -10.010   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   28                                                  
CONECT    4    3    5                                                       
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   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19   27                                                  
CONECT   19   18   20   26                                                  
CONECT   20   19   21   25                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   17                                                       
CONECT   23   21   24                                                       
CONECT   24   23                                                            
CONECT   25   20                                                            
CONECT   26   19                                                            
CONECT   27   18                                                            
CONECT   28    3                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₂₄O₁₀

Average Mass

400.3800 Da

Monoisotopic Mass

400.13695 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

OC[C@@H](COC(=O)\C=C\C1=CC=C(O)C=C1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C18H24O10/c19-7-12(27-18-17(25)16(24)15(23)13(8-20)28-18)9-26-14(22)6-3-10-1-4-11(21)5-2-10/h1-6,12-13,15-21,23-25H,7-9H2/b6-3+/t12-,13+,15+,16-,17+,18+/m0/s1

InChI Key

HHNPREGNVCFCOP-MHSMMQCRSA-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 auratum	LOTUS Database	35616633
Lilium mackliniae	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycosylglycerols. These are glycerolipids structurally characterized by the presence of one or more sugar residues attached to glycerol via a glycosidic linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Glycosylglycerols

Direct Parent

Glycosylglycerols

Alternative Parents

Substituents

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

95504657

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14284473

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

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 ]
Kim BR, Thapa P, Kim HM, Jin CH, Kim SH, Kim JB, Choi H, Han AR, Nam JW: Purification of Phenylpropanoids from the Scaly Bulbs of Lilium Longiflorum by CPC and Determination of Their DPP-IV Inhibitory Potentials. ACS Omega. 2020 Feb 20;5(8):4050-4057. doi: 10.1021/acsomega.9b03649. eCollection 2020 Mar 3. [PubMed:32149232 ]

Showing NP-Card for Regaloside D (NP0140179)

MOL for NP0140179 (Regaloside D)

3D MOL for NP0140179 (Regaloside D)

3D SDF for NP0140179 (Regaloside D)

3D-SDF for NP0140179 (Regaloside D)

PDB for NP0140179 (Regaloside D)

3D PDB for NP0140179 (Regaloside D)

SMILES for NP0140179 (Regaloside D)

INCHI for NP0140179 (Regaloside D)

Structure for NP0140179 (Regaloside D)

3D Structure for NP0140179 (Regaloside D)