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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:53:48 UTC

Update Date

2022-03-07 02:53:36 UTC

HMDB ID

HMDB0033111

Secondary Accession Numbers

HMDB33111

Metabolite Identification

Common Name

Epijasminoside A

Description

Epijasminoside A 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. Based on a literature review very few articles have been published on Epijasminoside A.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0033111
     RDKit          3D
Epijasminoside A
 49 50  0  0  0  0  0  0  0  0999 V2000
   -2.9281   -2.6375   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2949   -1.2589    0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5618   -0.9270    0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8761    0.4380    0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8915    0.6932    1.5069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9857    1.5242    0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6323    1.1133   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6279    2.1212    0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5331    1.1980   -1.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2599   -0.2347    0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9419   -0.7274    0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0859    0.1967    0.2032 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3055   -0.2914   -0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1318   -0.4415    0.8419 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4233   -0.8167    0.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1891   -1.0861    1.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2402    0.0475    2.5775 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0673    0.3430   -0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3541   -0.0624   -0.6027 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3022    0.6816   -1.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562   -0.1162   -2.4850 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8213    0.6621   -1.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2759    0.2783   -2.5280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5487   -3.1524    0.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8285   -3.2000   -0.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2047   -2.6638   -0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3778   -1.6467    0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9297    2.2483    1.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5172    2.1162   -0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1579    3.0886    0.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8170    2.3179   -0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2657    1.7939    1.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5351    0.1891   -2.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3926    1.7494   -1.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6193    1.7546   -1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1740   -0.1146    1.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9590   -1.0462   -1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6672   -1.6266    0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1586   -1.3281   -0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4571   -1.7317   -0.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7292   -1.9437    2.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2430   -1.3844    1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1692    0.3283    2.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1071    1.2035    0.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7622    0.6625   -1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5899    1.7367   -1.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878   -1.0476   -2.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039    1.6928   -1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669   -0.6933   -2.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 10  2  1  0
 22 13  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  6 28  1  0
  6 29  1  0
  8 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 13 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
M  END


  Mrv0541 05061306552D          

 23 24  0  0  0  0            999 V2000
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303    5.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303    5.5820    0.0000 C   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    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    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
    0.7145    3.7125    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
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  8  4  2  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16  2  1  0  0  0  0
 16  3  1  0  0  0  0
 16  5  1  0  0  0  0
 16 10  1  0  0  0  0
 17  6  1  0  0  0  0
 18  9  2  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22  7  1  0  0  0  0
 22 15  1  0  0  0  0
 23 11  1  0  0  0  0
 23 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033111

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(=O)CC(C)(C)C1COC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H26O7/c1-8-4-9(18)5-16(2,3)10(8)7-22-15-14(21)13(20)12(19)11(6-17)23-15/h4,10-15,17,19-21H,5-7H2,1-3H3

> <INCHI_KEY>
FOONTNRMWNJWCL-UHFFFAOYSA-N

> <FORMULA>
C16H26O7

> <MOLECULAR_WEIGHT>
330.3734

> <EXACT_MASS>
330.167853186

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
34.39505277132402

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5,5-trimethyl-4-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)cyclohex-2-en-1-one

> <ALOGPS_LOGP>
-0.57

> <JCHEM_LOGP>
-0.5260961936666666

> <ALOGPS_LOGS>
-1.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200244662604735

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210958291568222

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083413146214

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
81.46

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5,5-trimethyl-4-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)cyclohex-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033111
     RDKit          3D
Epijasminoside A
 49 50  0  0  0  0  0  0  0  0999 V2000
   -2.9281   -2.6375   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2949   -1.2589    0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5618   -0.9270    0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8761    0.4380    0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8915    0.6932    1.5069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9857    1.5242    0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6323    1.1133   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6279    2.1212    0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5331    1.1980   -1.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2599   -0.2347    0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9419   -0.7274    0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0859    0.1967    0.2032 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3055   -0.2914   -0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1318   -0.4415    0.8419 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4233   -0.8167    0.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1891   -1.0861    1.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2402    0.0475    2.5775 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0673    0.3430   -0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3541   -0.0624   -0.6027 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3022    0.6816   -1.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562   -0.1162   -2.4850 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8213    0.6621   -1.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2759    0.2783   -2.5280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5487   -3.1524    0.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8285   -3.2000   -0.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2047   -2.6638   -0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3778   -1.6467    0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9297    2.2483    1.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5172    2.1162   -0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1579    3.0886    0.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8170    2.3179   -0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2657    1.7939    1.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5351    0.1891   -2.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3926    1.7494   -1.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6193    1.7546   -1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1740   -0.1146    1.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9590   -1.0462   -1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6672   -1.6266    0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1586   -1.3281   -0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4571   -1.7317   -0.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7292   -1.9437    2.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2430   -1.3844    1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1692    0.3283    2.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1071    1.2035    0.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7622    0.6625   -1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5899    1.7367   -1.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878   -1.0476   -2.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039    1.6928   -1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669   -0.6933   -2.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 10  2  1  0
 22 13  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  6 28  1  0
  6 29  1  0
  8 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 13 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.990  10.420   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.990  10.420   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.336  11.550   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       8.002  13.860   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       5.335  15.400   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.667  13.860   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.667  10.780   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.335  10.780   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2   16                                                            
CONECT    3   16                                                            
CONECT    4    8    9                                                       
CONECT    5    9   16                                                       
CONECT    6   11   17                                                       
CONECT    7   10   22                                                       
CONECT    8    1    4   10                                                  
CONECT    9    4    5   18                                                  
CONECT   10    7    8   16                                                  
CONECT   11    6   12   23                                                  
CONECT   12   11   13   19                                                  
CONECT   13   12   14   20                                                  
CONECT   14   13   15   21                                                  
CONECT   15   14   22   23                                                  
CONECT   16    2    3    5   10                                             
CONECT   17    6                                                            
CONECT   18    9                                                            
CONECT   19   12                                                            
CONECT   20   13                                                            
CONECT   21   14                                                            
CONECT   22    7   15                                                       
CONECT   23   11   15                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0033111
HETATM    1  C1  UNL     1      -2.928  -2.637  -0.134  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.295  -1.259   0.270  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.562  -0.927   0.429  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.876   0.438   0.826  1.00  0.00           C  
HETATM    5  O1  UNL     1      -5.892   0.693   1.507  1.00  0.00           O  
HETATM    6  C5  UNL     1      -3.986   1.524   0.419  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.632   1.113  -0.040  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.628   2.121   0.530  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.533   1.198  -1.534  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.260  -0.235   0.502  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.942  -0.727   0.013  1.00  0.00           C  
HETATM   12  O2  UNL     1       0.086   0.197   0.203  1.00  0.00           O  
HETATM   13  C11 UNL     1       1.306  -0.291  -0.263  1.00  0.00           C  
HETATM   14  O3  UNL     1       2.132  -0.442   0.842  1.00  0.00           O  
HETATM   15  C12 UNL     1       3.423  -0.817   0.495  1.00  0.00           C  
HETATM   16  C13 UNL     1       4.189  -1.086   1.768  1.00  0.00           C  
HETATM   17  O4  UNL     1       4.240   0.048   2.578  1.00  0.00           O  
HETATM   18  C14 UNL     1       4.067   0.343  -0.204  1.00  0.00           C  
HETATM   19  O5  UNL     1       5.354  -0.062  -0.603  1.00  0.00           O  
HETATM   20  C15 UNL     1       3.302   0.682  -1.438  1.00  0.00           C  
HETATM   21  O6  UNL     1       3.756  -0.116  -2.485  1.00  0.00           O  
HETATM   22  C16 UNL     1       1.821   0.662  -1.284  1.00  0.00           C  
HETATM   23  O7  UNL     1       1.276   0.278  -2.528  1.00  0.00           O  
HETATM   24  H1  UNL     1      -2.549  -3.152   0.777  1.00  0.00           H  
HETATM   25  H2  UNL     1      -3.829  -3.200  -0.459  1.00  0.00           H  
HETATM   26  H3  UNL     1      -2.205  -2.664  -0.973  1.00  0.00           H  
HETATM   27  H4  UNL     1      -5.378  -1.647   0.271  1.00  0.00           H  
HETATM   28  H5  UNL     1      -3.930   2.248   1.284  1.00  0.00           H  
HETATM   29  H6  UNL     1      -4.517   2.116  -0.382  1.00  0.00           H  
HETATM   30  H7  UNL     1      -2.158   3.089   0.681  1.00  0.00           H  
HETATM   31  H8  UNL     1      -0.817   2.318  -0.185  1.00  0.00           H  
HETATM   32  H9  UNL     1      -1.266   1.794   1.530  1.00  0.00           H  
HETATM   33  H10 UNL     1      -2.535   0.189  -2.019  1.00  0.00           H  
HETATM   34  H11 UNL     1      -3.393   1.749  -1.979  1.00  0.00           H  
HETATM   35  H12 UNL     1      -1.619   1.755  -1.869  1.00  0.00           H  
HETATM   36  H13 UNL     1      -2.174  -0.115   1.619  1.00  0.00           H  
HETATM   37  H14 UNL     1      -0.959  -1.046  -1.048  1.00  0.00           H  
HETATM   38  H15 UNL     1      -0.667  -1.627   0.604  1.00  0.00           H  
HETATM   39  H16 UNL     1       1.159  -1.328  -0.684  1.00  0.00           H  
HETATM   40  H17 UNL     1       3.457  -1.732  -0.119  1.00  0.00           H  
HETATM   41  H18 UNL     1       3.729  -1.944   2.309  1.00  0.00           H  
HETATM   42  H19 UNL     1       5.243  -1.384   1.556  1.00  0.00           H  
HETATM   43  H20 UNL     1       5.169   0.328   2.767  1.00  0.00           H  
HETATM   44  H21 UNL     1       4.107   1.203   0.492  1.00  0.00           H  
HETATM   45  H22 UNL     1       5.762   0.663  -1.124  1.00  0.00           H  
HETATM   46  H23 UNL     1       3.590   1.737  -1.722  1.00  0.00           H  
HETATM   47  H24 UNL     1       3.488  -1.048  -2.427  1.00  0.00           H  
HETATM   48  H25 UNL     1       1.404   1.693  -1.105  1.00  0.00           H  
HETATM   49  H26 UNL     1       1.467  -0.693  -2.684  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    3   10
CONECT    3    4   27
CONECT    4    5    5    6
CONECT    6    7   28   29
CONECT    7    8    9   10
CONECT    8   30   31   32
CONECT    9   33   34   35
CONECT   10   11   36
CONECT   11   12   37   38
CONECT   12   13
CONECT   13   14   22   39
CONECT   14   15
CONECT   15   16   18   40
CONECT   16   17   41   42
CONECT   17   43
CONECT   18   19   20   44
CONECT   19   45
CONECT   20   21   22   46
CONECT   21   47
CONECT   22   23   48
CONECT   23   49
END

HMDB0033111
     RDKit          3D
Epijasminoside A
 49 50  0  0  0  0  0  0  0  0999 V2000
   -2.9281   -2.6375   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2949   -1.2589    0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5618   -0.9270    0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8761    0.4380    0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8915    0.6932    1.5069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9857    1.5242    0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6323    1.1133   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6279    2.1212    0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5331    1.1980   -1.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2599   -0.2347    0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9419   -0.7274    0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0859    0.1967    0.2032 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3055   -0.2914   -0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1318   -0.4415    0.8419 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4233   -0.8167    0.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1891   -1.0861    1.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2402    0.0475    2.5775 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0673    0.3430   -0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3541   -0.0624   -0.6027 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3022    0.6816   -1.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562   -0.1162   -2.4850 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8213    0.6621   -1.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2759    0.2783   -2.5280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5487   -3.1524    0.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8285   -3.2000   -0.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2047   -2.6638   -0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3778   -1.6467    0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9297    2.2483    1.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5172    2.1162   -0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1579    3.0886    0.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8170    2.3179   -0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2657    1.7939    1.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5351    0.1891   -2.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3926    1.7494   -1.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6193    1.7546   -1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1740   -0.1146    1.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9590   -1.0462   -1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6672   -1.6266    0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1586   -1.3281   -0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4571   -1.7317   -0.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7292   -1.9437    2.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2430   -1.3844    1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1692    0.3283    2.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1071    1.2035    0.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7622    0.6625   -1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5899    1.7367   -1.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878   -1.0476   -2.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039    1.6928   -1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669   -0.6933   -2.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 10  2  1  0
 22 13  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  6 28  1  0
  6 29  1  0
  8 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 13 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₆H₂₆O₇

Average Molecular Weight

330.3734

Monoisotopic Molecular Weight

330.167853186

IUPAC Name

3,5,5-trimethyl-4-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)cyclohex-2-en-1-one

Traditional Name

3,5,5-trimethyl-4-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)cyclohex-2-en-1-one

CAS Registry Number

189148-81-0

SMILES

CC1=CC(=O)CC(C)(C)C1COC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C16H26O7/c1-8-4-9(18)5-16(2,3)10(8)7-22-15-14(21)13(20)12(19)11(6-17)23-15/h4,10-15,17,19-21H,5-7H2,1-3H3

InChI Key

FOONTNRMWNJWCL-UHFFFAOYSA-N

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
Cyclohexenone
Monosaccharide
Oxane
Ketone
Cyclic ketone
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Organic oxide
Alcohol
Primary alcohol
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0033111)

Cellular substructure

Source

Endogenous

Endogenous (HMDB: HMDB0033111)

Exogenous

Food

Food (HMDB: HMDB0033111)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0033111)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0033111)

Nutrient

Nutrient (HMDB: HMDB0033111)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0033111)

Emulsifier (HMDB: HMDB0033111)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	14680 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	9.09 g/L	ALOGPS
logP	-0.57	ALOGPS
logP	-0.53	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	81.46 m³·mol⁻¹	ChemAxon
Polarizability	34.4 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	177.593	31661259
DarkChem	[M-H]-	175.372	31661259
DeepCCS	[M+H]+	179.281	30932474
DeepCCS	[M-H]-	176.923	30932474
DeepCCS	[M-2H]-	210.699	30932474
DeepCCS	[M+Na]+	185.926	30932474
AllCCS	[M+H]+	179.7	32859911
AllCCS	[M+H-H2O]+	176.7	32859911
AllCCS	[M+NH4]+	182.4	32859911
AllCCS	[M+Na]+	183.2	32859911
AllCCS	[M-H]-	178.1	32859911
AllCCS	[M+Na-2H]-	178.5	32859911
AllCCS	[M+HCOO]-	179.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Epijasminoside A	CC1=CC(=O)CC(C)(C)C1COC1OC(CO)C(O)C(O)C1O	3875.4	Standard polar	33892256
Epijasminoside A	CC1=CC(=O)CC(C)(C)C1COC1OC(CO)C(O)C(O)C1O	2537.0	Standard non polar	33892256
Epijasminoside A	CC1=CC(=O)CC(C)(C)C1COC1OC(CO)C(O)C(O)C1O	2801.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Epijasminoside A,1TMS,isomer #1	CC1=CC(=O)CC(C)(C)C1COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	2725.8	Semi standard non polar	33892256
Epijasminoside A,1TMS,isomer #2	CC1=CC(=O)CC(C)(C)C1COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	2720.8	Semi standard non polar	33892256
Epijasminoside A,1TMS,isomer #3	CC1=CC(=O)CC(C)(C)C1COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	2722.1	Semi standard non polar	33892256
Epijasminoside A,1TMS,isomer #4	CC1=CC(=O)CC(C)(C)C1COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	2708.4	Semi standard non polar	33892256
Epijasminoside A,1TMS,isomer #5	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1COC1OC(CO)C(O)C(O)C1O	2741.1	Semi standard non polar	33892256
Epijasminoside A,2TMS,isomer #1	CC1=CC(=O)CC(C)(C)C1COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2708.1	Semi standard non polar	33892256
Epijasminoside A,2TMS,isomer #10	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	2658.5	Semi standard non polar	33892256
Epijasminoside A,2TMS,isomer #2	CC1=CC(=O)CC(C)(C)C1COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2708.3	Semi standard non polar	33892256
Epijasminoside A,2TMS,isomer #3	CC1=CC(=O)CC(C)(C)C1COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2688.7	Semi standard non polar	33892256
Epijasminoside A,2TMS,isomer #4	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	2659.5	Semi standard non polar	33892256
Epijasminoside A,2TMS,isomer #5	CC1=CC(=O)CC(C)(C)C1COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2700.6	Semi standard non polar	33892256
Epijasminoside A,2TMS,isomer #6	CC1=CC(=O)CC(C)(C)C1COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2686.4	Semi standard non polar	33892256
Epijasminoside A,2TMS,isomer #7	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	2661.1	Semi standard non polar	33892256
Epijasminoside A,2TMS,isomer #8	CC1=CC(=O)CC(C)(C)C1COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2716.5	Semi standard non polar	33892256
Epijasminoside A,2TMS,isomer #9	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	2649.2	Semi standard non polar	33892256
Epijasminoside A,3TMS,isomer #1	CC1=CC(=O)CC(C)(C)C1COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2714.4	Semi standard non polar	33892256
Epijasminoside A,3TMS,isomer #10	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2605.4	Semi standard non polar	33892256
Epijasminoside A,3TMS,isomer #2	CC1=CC(=O)CC(C)(C)C1COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2707.4	Semi standard non polar	33892256
Epijasminoside A,3TMS,isomer #3	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2611.2	Semi standard non polar	33892256
Epijasminoside A,3TMS,isomer #4	CC1=CC(=O)CC(C)(C)C1COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2704.3	Semi standard non polar	33892256
Epijasminoside A,3TMS,isomer #5	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2592.8	Semi standard non polar	33892256
Epijasminoside A,3TMS,isomer #6	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2602.5	Semi standard non polar	33892256
Epijasminoside A,3TMS,isomer #7	CC1=CC(=O)CC(C)(C)C1COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2693.0	Semi standard non polar	33892256
Epijasminoside A,3TMS,isomer #8	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2597.6	Semi standard non polar	33892256
Epijasminoside A,3TMS,isomer #9	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2604.0	Semi standard non polar	33892256
Epijasminoside A,4TMS,isomer #1	CC1=CC(=O)CC(C)(C)C1COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2732.4	Semi standard non polar	33892256
Epijasminoside A,4TMS,isomer #2	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2590.9	Semi standard non polar	33892256
Epijasminoside A,4TMS,isomer #3	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2631.3	Semi standard non polar	33892256
Epijasminoside A,4TMS,isomer #4	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2584.5	Semi standard non polar	33892256
Epijasminoside A,4TMS,isomer #5	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2582.6	Semi standard non polar	33892256
Epijasminoside A,5TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2645.8	Semi standard non polar	33892256
Epijasminoside A,5TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2806.6	Standard non polar	33892256
Epijasminoside A,1TBDMS,isomer #1	CC1=CC(=O)CC(C)(C)C1COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	2957.6	Semi standard non polar	33892256
Epijasminoside A,1TBDMS,isomer #2	CC1=CC(=O)CC(C)(C)C1COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	2961.3	Semi standard non polar	33892256
Epijasminoside A,1TBDMS,isomer #3	CC1=CC(=O)CC(C)(C)C1COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	2946.6	Semi standard non polar	33892256
Epijasminoside A,1TBDMS,isomer #4	CC1=CC(=O)CC(C)(C)C1COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	2943.3	Semi standard non polar	33892256
Epijasminoside A,1TBDMS,isomer #5	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1COC1OC(CO)C(O)C(O)C1O	2960.0	Semi standard non polar	33892256
Epijasminoside A,2TBDMS,isomer #1	CC1=CC(=O)CC(C)(C)C1COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3153.1	Semi standard non polar	33892256
Epijasminoside A,2TBDMS,isomer #10	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3112.2	Semi standard non polar	33892256
Epijasminoside A,2TBDMS,isomer #2	CC1=CC(=O)CC(C)(C)C1COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3147.9	Semi standard non polar	33892256
Epijasminoside A,2TBDMS,isomer #3	CC1=CC(=O)CC(C)(C)C1COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3133.7	Semi standard non polar	33892256
Epijasminoside A,2TBDMS,isomer #4	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3094.7	Semi standard non polar	33892256
Epijasminoside A,2TBDMS,isomer #5	CC1=CC(=O)CC(C)(C)C1COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3138.5	Semi standard non polar	33892256
Epijasminoside A,2TBDMS,isomer #6	CC1=CC(=O)CC(C)(C)C1COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3134.2	Semi standard non polar	33892256
Epijasminoside A,2TBDMS,isomer #7	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3114.4	Semi standard non polar	33892256
Epijasminoside A,2TBDMS,isomer #8	CC1=CC(=O)CC(C)(C)C1COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3148.0	Semi standard non polar	33892256
Epijasminoside A,2TBDMS,isomer #9	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3087.3	Semi standard non polar	33892256
Epijasminoside A,3TBDMS,isomer #1	CC1=CC(=O)CC(C)(C)C1COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3370.2	Semi standard non polar	33892256
Epijasminoside A,3TBDMS,isomer #10	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3283.8	Semi standard non polar	33892256
Epijasminoside A,3TBDMS,isomer #2	CC1=CC(=O)CC(C)(C)C1COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3375.5	Semi standard non polar	33892256
Epijasminoside A,3TBDMS,isomer #3	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3267.7	Semi standard non polar	33892256
Epijasminoside A,3TBDMS,isomer #4	CC1=CC(=O)CC(C)(C)C1COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3368.5	Semi standard non polar	33892256
Epijasminoside A,3TBDMS,isomer #5	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3252.5	Semi standard non polar	33892256
Epijasminoside A,3TBDMS,isomer #6	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3261.0	Semi standard non polar	33892256
Epijasminoside A,3TBDMS,isomer #7	CC1=CC(=O)CC(C)(C)C1COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3366.7	Semi standard non polar	33892256
Epijasminoside A,3TBDMS,isomer #8	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3271.2	Semi standard non polar	33892256
Epijasminoside A,3TBDMS,isomer #9	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3274.6	Semi standard non polar	33892256
Epijasminoside A,4TBDMS,isomer #1	CC1=CC(=O)CC(C)(C)C1COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3609.8	Semi standard non polar	33892256
Epijasminoside A,4TBDMS,isomer #2	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3450.2	Semi standard non polar	33892256
Epijasminoside A,4TBDMS,isomer #3	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3470.5	Semi standard non polar	33892256
Epijasminoside A,4TBDMS,isomer #4	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3449.9	Semi standard non polar	33892256
Epijasminoside A,4TBDMS,isomer #5	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3456.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Epijasminoside A GC-MS (Non-derivatized) - 70eV, Positive	splash10-08mi-9443000000-5eabbbc3e644e80ff26e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epijasminoside A GC-MS (4 TMS) - 70eV, Positive	splash10-0udi-3311139000-19c8865e2a73bdc05243	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epijasminoside A GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epijasminoside A GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epijasminoside A 10V, Positive-QTOF	splash10-0w30-0918000000-18e5ac8cd75223bfc90f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epijasminoside A 20V, Positive-QTOF	splash10-0udi-1901000000-5d69cd6ba7e14303e34c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epijasminoside A 40V, Positive-QTOF	splash10-0udi-5900000000-c26314ed29d24d46fa88	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epijasminoside A 10V, Negative-QTOF	splash10-004i-2619000000-74a476b37f384e1f25f5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epijasminoside A 20V, Negative-QTOF	splash10-03fr-3912000000-c9b56172618424cc782b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epijasminoside A 40V, Negative-QTOF	splash10-05mx-9600000000-ada8c51f75a39b691d90	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epijasminoside A 10V, Negative-QTOF	splash10-004i-0009000000-b2a52e6004143a871b91	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epijasminoside A 20V, Negative-QTOF	splash10-004i-4914000000-9042d6837ddd7676a5db	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epijasminoside A 40V, Negative-QTOF	splash10-0ab9-9800000000-1a0b7f5451ad0a97d128	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epijasminoside A 10V, Positive-QTOF	splash10-001i-0429000000-8871deff8e9f51656091	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epijasminoside A 20V, Positive-QTOF	splash10-001i-2901000000-e740384c82a74f918800	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epijasminoside A 40V, Positive-QTOF	splash10-0udi-4900000000-d5d2476e0acde4cc7fb4	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011110

KNApSAcK ID

C00039132

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

76551288

PDB ID

Not Available

ChEBI ID

175224

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1833351

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Epijasminoside A (HMDB0033111)

MOL for HMDB0033111 (Epijasminoside A)

3D MOL for HMDB0033111 (Epijasminoside A)

3D SDF for HMDB0033111 (Epijasminoside A)

3D-SDF for HMDB0033111 (Epijasminoside A)

PDB for HMDB0033111 (Epijasminoside A)

3D PDB for HMDB0033111 (Epijasminoside A)

SMILES for HMDB0033111 (Epijasminoside A)

INCHI for HMDB0033111 (Epijasminoside A)

Structure for HMDB0033111 (Epijasminoside A)

3D Structure for HMDB0033111 (Epijasminoside A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra