NP-MRD: Showing NP-Card for 7-O-ethyl-morroniside (NP0138227)

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Record Information

Version

1.0

Created at

2022-05-31 17:16:31 UTC

Updated at

2022-05-31 17:16:31 UTC

NP-MRD ID

NP0138227

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-O-ethyl-morroniside

Description

7-O-ethyl-morroniside belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. It was first documented in 2011 (PMID: 21823476). Based on a literature review very few articles have been published on 7-O-ethyl-morroniside (PMID: 28511931).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305312219162D          

 30 32  0  0  0  0            999 V2000
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   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
    2.8579    2.4750    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   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
    2.1434   -3.7125    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  4 10  1  0  0  0  0
  7 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  1  0  0  0  0
 16 17  1  0  0  0  0
 15 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
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
 11 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
  6 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END

     RDKit          3D

 60 62  0  0  0  0  0  0  0  0999 V2000
    6.1644   -1.8235    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1208   -2.6798   -0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9312   -2.0022   -0.8592 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3626   -1.5174    0.3196 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1812   -0.0478    0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8143    0.4734    0.6109 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6667    1.7823   -0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4877    2.8851    0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3005    2.7524    1.3217 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119    4.1605   -0.2067 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2290    5.2225    0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8312    1.9968   -1.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0508    0.9309   -1.4910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4221    0.0478   -0.4944 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3109    0.7340    0.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6005    0.1990    0.2707 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8903   -0.1923    1.5716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1105   -0.7861    1.7495 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2758   -2.0435    0.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5661   -2.5461    1.2414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1886    0.2301    1.4569 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4240   -0.4546    1.3886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9989    0.9360    0.1537 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6154    0.1952   -0.8574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5740    1.2493   -0.1692 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5007    1.4821   -1.5438 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7012   -0.4735    0.3760 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1380   -1.7915   -0.2266 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3692   -1.7274   -1.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1984   -2.2438    0.5171 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0910   -1.9453    1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1039   -0.7627   -0.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1936   -2.1845   -0.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5151   -3.0044   -1.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9545   -3.6049   -0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0533   -1.8270    1.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4984    0.3198   -0.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9448    0.4172    0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360    0.7324    1.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4763    5.9557   -0.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665    5.7343    1.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792    4.8520    0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7506    2.9802   -1.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9148   -0.7951   -1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5503   -0.6669   -0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1807   -1.0069    2.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1366   -1.8782   -0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5555   -2.7898    1.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5989   -3.4933    0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2700    0.9045    2.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0768    0.2026    1.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5567    1.9092    0.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5465    0.5096   -1.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3107    2.1919    0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7803    0.9243   -1.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2059   -0.7624    1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2935   -2.5154   -0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9817   -2.6277   -1.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3857   -1.8945   -2.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8663   -0.8223   -2.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 27 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 14 13  1  0
 13 12  1  0
 12  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 30  4  1  0
 25 16  1  0
  7  6  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  4 36  1  1
  5 37  1  0
  5 38  1  0
  6 39  1  1
 27 56  1  1
 28 57  1  6
 29 58  1  0
 29 59  1  0
 29 60  1  0
 14 44  1  6
 16 45  1  6
 18 46  1  1
 19 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  1
 22 51  1  0
 23 52  1  1
 24 53  1  0
 25 54  1  1
 26 55  1  0
 12 43  1  0
 11 40  1  0
 11 41  1  0
 11 42  1  0
M  END


  Mrv1652305312219162D          

 30 32  0  0  0  0            999 V2000
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   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
    2.8579    2.4750    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   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
    2.1434   -3.7125    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  4 10  1  0  0  0  0
  7 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  1  0  0  0  0
 16 17  1  0  0  0  0
 15 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
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
 11 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
  6 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0138227

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC1CC2C(C(C)O1)C(OC1OC(CO)C(O)C(O)C1O)OC=C2C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C19H30O11/c1-4-26-12-5-9-10(17(24)25-3)7-27-18(13(9)8(2)28-12)30-19-16(23)15(22)14(21)11(6-20)29-19/h7-9,11-16,18-23H,4-6H2,1-3H3

> <INCHI_KEY>
IRKFOLIBBQDADK-UHFFFAOYSA-N

> <FORMULA>
C19H30O11

> <MOLECULAR_WEIGHT>
434.438

> <EXACT_MASS>
434.178811786

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
44.3833784643918

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 6-ethoxy-8-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,8H,8aH-pyrano[3,4-c]pyran-4-carboxylate

> <JCHEM_LOGP>
-0.9786642956666672

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.1987243254232

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.207029975976166

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981084760188021

> <JCHEM_POLAR_SURFACE_AREA>
153.37

> <JCHEM_REFRACTIVITY>
98.18090000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl 6-ethoxy-8-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,8H,8aH-pyrano[3,4-c]pyran-4-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-MAY-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAY-22         0                                  
HETATM    1  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   26                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8    4                                                       
CONECT   11    7   12   24                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   22                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   13   23                                                  
CONECT   23   22                                                            
CONECT   24   11   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25    6   27                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₃₀O₁₁

Average Mass

434.4380 Da

Monoisotopic Mass

434.17881 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

945721-10-8

SMILES

CCOC1CC2C(C(C)O1)C(OC1OC(CO)C(O)C(O)C1O)OC=C2C(=O)OC

InChI Identifier

InChI=1S/C19H30O11/c1-4-26-12-5-9-10(17(24)25-3)7-27-18(13(9)8(2)28-12)30-19-16(23)15(22)14(21)11(6-20)29-19/h7-9,11-16,18-23H,4-6H2,1-3H3

InChI Key

IRKFOLIBBQDADK-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

Hexose monosaccharide
O-glycosyl compound
Oxane
Monosaccharide
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Organic oxide
Hydrocarbon derivative
Primary alcohol
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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

74399180

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ji W, Wang T, Liu W, Liu F, Guo L, Geng Y, Wang X: Water-compatible micron-sized monodisperse molecularly imprinted beads for selective extraction of five iridoid glycosides from Cornus officinalis fructus. J Chromatogr A. 2017 Jun 30;1504:1-8. doi: 10.1016/j.chroma.2017.05.003. Epub 2017 May 3. [PubMed:28511931 ]
Sun MY, Feng X, Lin XH, Yin M, Zhao XZ, Chen Y, Shan Y: [Studies on the chemical constituents from stems and leaves of Lonicera macranthoides]. Zhong Yao Cai. 2011 Feb;34(2):218-20. [PubMed:21823476 ]

Showing NP-Card for 7-O-ethyl-morroniside (NP0138227)

MOL for NP0138227 (7-O-ethyl-morroniside)

3D MOL for NP0138227 (7-O-ethyl-morroniside)

3D SDF for NP0138227 (7-O-ethyl-morroniside)

3D-SDF for NP0138227 (7-O-ethyl-morroniside)

PDB for NP0138227 (7-O-ethyl-morroniside)

3D PDB for NP0138227 (7-O-ethyl-morroniside)

SMILES for NP0138227 (7-O-ethyl-morroniside)

INCHI for NP0138227 (7-O-ethyl-morroniside)

Structure for NP0138227 (7-O-ethyl-morroniside)

3D Structure for NP0138227 (7-O-ethyl-morroniside)