NP-MRD: Showing NP-Card for Jasmoside (NP0057665)

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Record Information

Version

2.0

Created at

2022-04-28 03:03:56 UTC

Updated at

2022-04-28 03:03:56 UTC

NP-MRD ID

NP0057665

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Jasmoside

Description

Methyl (2S,3E,4S)-3-ethylidene-4-{2-[(2S)-2-[(1R,7S,8E,9S,14S,15S,17R)-8-ethylidene-17-methyl-3,11-dioxo-7-{[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,6,12-trioxatricyclo[12.2.1.0⁴,⁹]Heptadec-4-en-15-yl]propoxy]-2-oxoethyl}-2-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. Jasmoside is found in Jasminum mesnyi. Based on a literature review very few articles have been published on methyl (2S,3E,4S)-3-ethylidene-4-{2-[(2S)-2-[(1R,7S,8E,9S,14S,15S,17R)-8-ethylidene-17-methyl-3,11-dioxo-7-{[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,6,12-trioxatricyclo[12.2.1.0⁴,⁹]Heptadec-4-en-15-yl]propoxy]-2-oxoethyl}-2-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282205032D          

 65 70  0  0  1  0            999 V2000
    3.6399    1.3461    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4456    1.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1231    2.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2893    2.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0019    0.9140    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7525    0.1276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3904    0.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5179    0.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8824    1.2102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0377   -0.3431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2513   -0.0936    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8917    0.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5949    1.1962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6663    1.4238    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2455    0.7313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1804    1.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9158    2.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6586    2.2891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4744    1.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3563    0.5592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0836    1.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1095    2.1808    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3927    2.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1519    2.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7842    3.1625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1214    3.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3530    4.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9306    4.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3901    4.8037    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8949    5.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7124    5.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0251    4.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5822    6.2196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7647    6.3305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2598    5.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5725    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0677    4.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3804    3.4986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502    4.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7454    3.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0870    6.8721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7743    7.6356    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9568    7.7465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6441    8.5099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1489    9.1625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9664    9.0516    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2791    8.2881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0966    8.1772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4712    9.7041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8362    9.9259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8266    8.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5139    9.3843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8498    1.1207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3640    0.4819    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0485   -0.2803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5509   -0.9347    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3688   -0.8268    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6843   -0.0645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1819    0.5898    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8349    1.1475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5022    0.0434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8712   -1.4812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2354   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7378   -2.3514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  1  8  1  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  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  1  0  0  0
 15 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  1 22  1  0  0  0  0
 14 23  1  6  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 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
 30 29  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 30 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 34 42  1  1  0  0  0
 43 42  1  6  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 43 48  1  0  0  0  0
 48 49  1  6  0  0  0
 47 50  1  1  0  0  0
 46 51  1  1  0  0  0
 45 52  1  1  0  0  0
 52 53  1  0  0  0  0
  5 54  1  6  0  0  0
 55 54  1  1  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 55 60  1  0  0  0  0
 60 61  1  1  0  0  0
 59 62  1  1  0  0  0
 58 63  1  6  0  0  0
 57 64  1  6  0  0  0
 64 65  1  0  0  0  0
M  END

     RDKit          3D

125130  0  0  0  0  0  0  0  0999 V2000
    3.5007    0.2243   -1.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622    0.9303   -1.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5037    0.6160   -0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6263    1.6258   -0.1592 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7713    0.8585   -0.0763 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8296    1.3320   -0.8611 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3035    0.2594   -1.5795 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4807    0.4134   -2.2427 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3906    1.2416   -3.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9562    2.5190   -3.2558 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6441    0.8760   -1.3841 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6697    1.3330   -2.2097 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2313    2.0244   -0.4889 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1639    2.2181    0.5160 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9083    1.7070    0.1705 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0008    0.6760    1.1067 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3324    2.0048    1.1860 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8192    1.1056    2.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9078   -0.8143    3.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7699   -1.5593    3.3173 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3026   -1.7426    0.6721 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1389   -0.6445   -0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0108   -0.5439    2.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4791   -1.5534    2.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4083   -2.1261    2.8306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1908   -1.9757    4.1460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5970   -2.9733    4.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9265    0.8992    1.8309 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2672    2.4890   -2.1197 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3382    2.5057   -2.9792 C   0  0  1  0  0  0  0  0  0  0  0  0
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  -10.2780    3.7860    0.0670 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5319   -2.4632   -1.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1908   -2.5154   -2.1813 O   0  0  0  0  0  0  0  0  0  0  0  0
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 65125  1  0
M  END


  Mrv1652304282205032D          

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    4.1489    9.1625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 30 37  1  0  0  0  0
 37 38  1  0  0  0  0
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 34 42  1  1  0  0  0
 43 42  1  6  0  0  0
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 45 46  1  0  0  0  0
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 47 50  1  1  0  0  0
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 45 52  1  1  0  0  0
 52 53  1  0  0  0  0
  5 54  1  6  0  0  0
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 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 55 60  1  0  0  0  0
 60 61  1  1  0  0  0
 59 62  1  1  0  0  0
 58 63  1  6  0  0  0
 57 64  1  6  0  0  0
 64 65  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0057665

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)\C(=C\C)[C@@H]1CC(=O)OC[C@@H](C)[C@@H]1C[C@H]2OC(=O)C3=CO[C@@H](O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)\C(=C\C)[C@@H]3CC(=O)OC[C@@H]1[C@H]2C

> <INCHI_IDENTIFIER>
InChI=1S/C43H60O22/c1-6-19-22(25(38(54)56-5)15-59-40(19)64-42-36(52)34(50)32(48)28(11-44)62-42)9-30(46)57-13-17(3)21-8-27-18(4)24(21)14-58-31(47)10-23-20(7-2)41(60-16-26(23)39(55)61-27)65-43-37(53)35(51)33(49)29(12-45)63-43/h6-7,15-18,21-24,27-29,32-37,40-45,48-53H,8-14H2,1-5H3/b19-6+,20-7+/t17-,18-,21+,22+,23+,24-,27-,28+,29+,32-,33-,34-,35+,36+,37+,40+,41+,42+,43+/m1/s1

> <INCHI_KEY>
GZBCQRQJJVIXDD-UZGCRHMDSA-N

> <FORMULA>
C43H60O22

> <MOLECULAR_WEIGHT>
928.931

> <EXACT_MASS>
928.357623572

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
92.50995578538102

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2S,3E,4S)-3-ethylidene-4-{2-[(2S)-2-[(1R,7S,8E,9S,14S,15S,17R)-8-ethylidene-17-methyl-3,11-dioxo-7-{[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,6,12-trioxatricyclo[12.2.1.0^{4,9}]heptadec-4-en-15-yl]propoxy]-2-oxoethyl}-2-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate

> <ALOGPS_LOGP>
-0.14

> <JCHEM_LOGP>
-1.244450835666667

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.427085731199067

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.9055560407394

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810849052288235

> <JCHEM_POLAR_SURFACE_AREA>
322.42

> <JCHEM_REFRACTIVITY>
216.09000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (4S,5E,6S)-5-ethylidene-4-{2-[(2S)-2-[(1R,7S,8E,9S,14S,15S,17R)-8-ethylidene-17-methyl-3,11-dioxo-7-{[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,6,12-trioxatricyclo[12.2.1.0^{4,9}]heptadec-4-en-15-yl]propoxy]-2-oxoethyl}-6-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       6.794   2.513   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.298   2.843   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.478   3.978   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.926   5.600   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.337   1.706   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       8.871   0.238   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       7.367  -0.092   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.329   1.045   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.700   0.612   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.396   2.183   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       3.804  -0.640   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.336  -0.175   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.531   0.796   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.977   2.233   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.244   2.658   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.325   1.365   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.283   1.335   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.709   4.126   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.096   4.273   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.619   3.085   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.736   2.000   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.756   3.650   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.912   4.013   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.492   5.260   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.748   4.867   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.661   6.210   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.631   7.471   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.083   7.955   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       9.059   8.198   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.789   9.090   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.804  10.247   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.315   9.946   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.809   8.488   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.310  11.706   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.799  12.006   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.784  10.849   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.278   9.390   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.263   8.233   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.757   6.775   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       3.752   8.534   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.737   7.376   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       9.326  12.863   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       8.831  14.322   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       7.321  14.622   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       6.826  16.081   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.842  17.238   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.352  16.938   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.847  15.479   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      11.357  15.178   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      10.368  18.095   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       7.347  18.697   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       5.316  16.382   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       4.821  17.840   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      10.934   2.118   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      11.879   0.900   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      11.268  -0.514   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      12.186  -1.750   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      13.716  -1.573   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      14.328  -0.159   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      13.409   1.077   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      14.593   2.155   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      15.857   0.018   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      14.634  -2.809   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      11.575  -3.163   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      12.493  -4.400   0.000  0.00  0.00           O+0
CONECT    1    2    8   22                                                  
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6   54                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    1    9                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   23                                                  
CONECT   15   14   16   18                                                  
CONECT   16   15   12   17                                                  
CONECT   17   16                                                            
CONECT   18   15   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20    1                                                       
CONECT   23   14   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   37                                                  
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31   35   42                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   30   38                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40                                                            
CONECT   42   34   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   52                                                  
CONECT   46   45   47   51                                                  
CONECT   47   46   48   50                                                  
CONECT   48   47   43   49                                                  
CONECT   49   48                                                            
CONECT   50   47                                                            
CONECT   51   46                                                            
CONECT   52   45   53                                                       
CONECT   53   52                                                            
CONECT   54    5   55                                                       
CONECT   55   54   56   60                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   64                                                  
CONECT   58   57   59   63                                                  
CONECT   59   58   60   62                                                  
CONECT   60   59   55   61                                                  
CONECT   61   60                                                            
CONECT   62   59                                                            
CONECT   63   58                                                            
CONECT   64   57   65                                                       
CONECT   65   64                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  140    0
END

View in JSmol

Synonyms

Value	Source
Methyl (2S,3E,4S)-3-ethylidene-4-{2-[(2S)-2-[(1R,7S,8E,9S,14S,15S,17R)-8-ethylidene-17-methyl-3,11-dioxo-7-{[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,6,12-trioxatricyclo[12.2.1.0,]heptadec-4-en-15-yl]propoxy]-2-oxoethyl}-2-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylic acid	Generator

Chemical Formula

C₄₃H₆₀O₂₂

Average Mass

928.9310 Da

Monoisotopic Mass

928.35762 Da

IUPAC Name

methyl (2S,3E,4S)-3-ethylidene-4-{2-[(2S)-2-[(1R,7S,8E,9S,14S,15S,17R)-8-ethylidene-17-methyl-3,11-dioxo-7-{[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,6,12-trioxatricyclo[12.2.1.0^{4,9}]heptadec-4-en-15-yl]propoxy]-2-oxoethyl}-2-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate

Traditional Name

methyl (4S,5E,6S)-5-ethylidene-4-{2-[(2S)-2-[(1R,7S,8E,9S,14S,15S,17R)-8-ethylidene-17-methyl-3,11-dioxo-7-{[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,6,12-trioxatricyclo[12.2.1.0^{4,9}]heptadec-4-en-15-yl]propoxy]-2-oxoethyl}-6-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=CO[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)\C(=C\C)[C@@H]1CC(=O)OC[C@@H](C)[C@@H]1C[C@H]2OC(=O)C3=CO[C@@H](O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)\C(=C\C)[C@@H]3CC(=O)OC[C@@H]1[C@H]2C

InChI Identifier

InChI=1S/C43H60O22/c1-6-19-22(25(38(54)56-5)15-59-40(19)64-42-36(52)34(50)32(48)28(11-44)62-42)9-30(46)57-13-17(3)21-8-27-18(4)24(21)14-58-31(47)10-23-20(7-2)41(60-16-26(23)39(55)61-27)65-43-37(53)35(51)33(49)29(12-45)63-43/h6-7,15-18,21-24,27-29,32-37,40-45,48-53H,8-14H2,1-5H3/b19-6+,20-7+/t17-,18-,21+,22+,23+,24-,27-,28+,29+,32-,33-,34-,35+,36+,37+,40+,41+,42+,43+/m1/s1

InChI Key

GZBCQRQJJVIXDD-UZGCRHMDSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Jasminum mesnyi	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

Terpene glycoside
Terpene lactone
Tetracarboxylic acid or derivatives
O-glycosyl compound
Secoiridoid-skeleton
Glycosyl compound
Monoterpenoid
Sugar acid
Oxane
Monosaccharide
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
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
logP	-0.14	ALOGPS
logP	-1.2	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	322.42 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	216.09 m³·mol⁻¹	ChemAxon
Polarizability	92.51 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

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

162892706

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Jasmoside (NP0057665)

MOL for NP0057665 (Jasmoside)

3D MOL for NP0057665 (Jasmoside)

3D SDF for NP0057665 (Jasmoside)

3D-SDF for NP0057665 (Jasmoside)

PDB for NP0057665 (Jasmoside)

3D PDB for NP0057665 (Jasmoside)

SMILES for NP0057665 (Jasmoside)

INCHI for NP0057665 (Jasmoside)

Structure for NP0057665 (Jasmoside)

3D Structure for NP0057665 (Jasmoside)