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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:44:52 UTC

Update Date

2022-03-07 02:53:05 UTC

HMDB ID

HMDB0031690

Secondary Accession Numbers

HMDB31690

Metabolite Identification

Common Name

cis-3-Hexenyl b-primeveroside

Description

cis-3-Hexenyl b-primeveroside, also known as HXGP, belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Based on a literature review a small amount of articles have been published on cis-3-Hexenyl b-primeveroside.

Structure

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


  Mrv0541 05061306042D          

 27 28  0  0  0  0            999 V2000
   -1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    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   -4.1250    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   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    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
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   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
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    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
    0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18  9  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24  6  1  0  0  0  0
 24 17  1  0  0  0  0
 25  7  1  0  0  0  0
 25 16  1  0  0  0  0
 26  8  1  0  0  0  0
 26 16  1  0  0  0  0
 27 10  1  0  0  0  0
 27 17  1  0  0  0  0
M  END

HMDB0031690
     RDKit          3D
cis-3-Hexenyl b-primeveroside
 57 58  0  0  0  0  0  0  0  0999 V2000
    5.7063   -3.5947    0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1094   -2.2289    0.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0870   -1.6468    1.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4897   -0.5123    1.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7749    0.2951    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4663    0.4131   -0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4832    1.0308    0.0868 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3067    1.1157   -0.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2629    0.4267   -0.1004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5383    1.0846    0.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8980    1.2614    0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5042    0.0453   -0.1392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7678    0.2250   -0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7189   -0.2588   -1.9754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9465   -1.5958   -2.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2119   -2.0735   -1.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3650   -3.4298   -1.6834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0149   -1.8452   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0797   -2.3091    0.7422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7642   -0.3765    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0057    0.2564    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0400    2.4087    1.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9086    2.2806    2.2728 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4670    3.3232    0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4766    4.2931   -0.1484 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9712    2.5682   -0.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1469    3.1466   -1.4968 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6015   -3.6614    0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9737   -4.4165    0.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2643   -3.7707   -0.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9795   -2.4800    1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5725   -1.5806   -0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7755   -2.1606    2.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7175   -0.1296    1.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4961   -0.1129   -0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0984    1.3368    0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6562    0.9258   -1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1041   -0.6204   -0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4801    0.6552   -1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6820    0.4340    1.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8017    1.8309   -0.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022    1.8863    0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9371    1.3208   -0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9199   -1.8244   -3.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0900   -2.1527   -1.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0647   -1.4807   -1.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5401   -3.9421   -0.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1130   -2.4027    0.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8327   -1.6464    0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4451   -0.2634    1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0744    1.0635    0.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9369    2.9234    1.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0855    1.3025    2.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3322    3.9029    0.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3766    4.0244    0.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2331    2.6011   -1.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0980    4.1343   -1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 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
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 10 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26  8  1  0
 20 13  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  8 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 13 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
M  END


  Mrv0541 05061306042D          

 27 28  0  0  0  0            999 V2000
   -1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    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   -4.1250    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   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    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
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   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
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    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
    0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18  9  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24  6  1  0  0  0  0
 24 17  1  0  0  0  0
 25  7  1  0  0  0  0
 25 16  1  0  0  0  0
 26  8  1  0  0  0  0
 26 16  1  0  0  0  0
 27 10  1  0  0  0  0
 27 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031690

> <DATABASE_NAME>
hmdb

> <SMILES>
CC\C=C/CCOC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C17H30O10/c1-2-3-4-5-6-24-17-15(23)13(21)12(20)10(27-17)8-26-16-14(22)11(19)9(18)7-25-16/h3-4,9-23H,2,5-8H2,1H3/b4-3-

> <INCHI_KEY>
NVTNXPADRDASMP-ARJAWSKDSA-N

> <FORMULA>
C17H30O10

> <MOLECULAR_WEIGHT>
394.4141

> <EXACT_MASS>
394.18389718

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
40.35442578046154

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3Z)-hex-3-en-1-yloxy]-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.77

> <JCHEM_LOGP>
-1.57879873

> <ALOGPS_LOGS>
-1.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.462142001422041

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.928299755309986

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580404084756

> <JCHEM_POLAR_SURFACE_AREA>
158.29999999999998

> <JCHEM_REFRACTIVITY>
91.3176

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.52e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(3Z)-hex-3-en-1-yloxy]-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031690
     RDKit          3D
cis-3-Hexenyl b-primeveroside
 57 58  0  0  0  0  0  0  0  0999 V2000
    5.7063   -3.5947    0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1094   -2.2289    0.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0870   -1.6468    1.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4897   -0.5123    1.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7749    0.2951    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4663    0.4131   -0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4832    1.0308    0.0868 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3067    1.1157   -0.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2629    0.4267   -0.1004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5383    1.0846    0.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8980    1.2614    0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5042    0.0453   -0.1392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7678    0.2250   -0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7189   -0.2588   -1.9754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9465   -1.5958   -2.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2119   -2.0735   -1.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3650   -3.4298   -1.6834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0149   -1.8452   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0797   -2.3091    0.7422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7642   -0.3765    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0057    0.2564    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0400    2.4087    1.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9086    2.2806    2.2728 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4670    3.3232    0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4766    4.2931   -0.1484 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9712    2.5682   -0.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1469    3.1466   -1.4968 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6015   -3.6614    0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9737   -4.4165    0.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2643   -3.7707   -0.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9795   -2.4800    1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5725   -1.5806   -0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7755   -2.1606    2.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7175   -0.1296    1.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4961   -0.1129   -0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0984    1.3368    0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6562    0.9258   -1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1041   -0.6204   -0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4801    0.6552   -1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6820    0.4340    1.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8017    1.8309   -0.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022    1.8863    0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9371    1.3208   -0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9199   -1.8244   -3.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0900   -2.1527   -1.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0647   -1.4807   -1.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5401   -3.9421   -0.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1130   -2.4027    0.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8327   -1.6464    0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4451   -0.2634    1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0744    1.0635    0.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9369    2.9234    1.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0855    1.3025    2.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3322    3.9029    0.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3766    4.0244    0.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2331    2.6011   -1.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0980    4.1343   -1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 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
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 10 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26  8  1  0
 20 13  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  8 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 13 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  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 -16.940   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000 -16.940   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.000 -12.320   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5   24                                                       
CONECT    7    9   25                                                       
CONECT    8   10   26                                                       
CONECT    9    7   11   18                                                  
CONECT   10    8   12   27                                                  
CONECT   11    9   14   19                                                  
CONECT   12   10   13   20                                                  
CONECT   13   12   15   21                                                  
CONECT   14   11   16   22                                                  
CONECT   15   13   17   23                                                  
CONECT   16   14   25   26                                                  
CONECT   17   15   24   27                                                  
CONECT   18    9                                                            
CONECT   19   11                                                            
CONECT   20   12                                                            
CONECT   21   13                                                            
CONECT   22   14                                                            
CONECT   23   15                                                            
CONECT   24    6   17                                                       
CONECT   25    7   16                                                       
CONECT   26    8   16                                                       
CONECT   27   10   17                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

COMPND    HMDB0031690
HETATM    1  C1  UNL     1       5.706  -3.595   0.138  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.109  -2.229   0.671  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.087  -1.647   1.544  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.490  -0.512   1.279  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.775   0.295   0.087  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.466   0.413  -0.681  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.483   1.031   0.087  1.00  0.00           O  
HETATM    8  C7  UNL     1       1.307   1.116  -0.655  1.00  0.00           C  
HETATM    9  O2  UNL     1       0.263   0.427  -0.100  1.00  0.00           O  
HETATM   10  C8  UNL     1      -0.538   1.085   0.778  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.898   1.261   0.171  1.00  0.00           C  
HETATM   12  O3  UNL     1      -2.504   0.045  -0.139  1.00  0.00           O  
HETATM   13  C10 UNL     1      -3.768   0.225  -0.703  1.00  0.00           C  
HETATM   14  O4  UNL     1      -3.719  -0.259  -1.975  1.00  0.00           O  
HETATM   15  C11 UNL     1      -3.947  -1.596  -2.139  1.00  0.00           C  
HETATM   16  C12 UNL     1      -5.212  -2.074  -1.489  1.00  0.00           C  
HETATM   17  O5  UNL     1      -5.365  -3.430  -1.683  1.00  0.00           O  
HETATM   18  C13 UNL     1      -5.015  -1.845  -0.002  1.00  0.00           C  
HETATM   19  O6  UNL     1      -6.080  -2.309   0.742  1.00  0.00           O  
HETATM   20  C14 UNL     1      -4.764  -0.376   0.216  1.00  0.00           C  
HETATM   21  O7  UNL     1      -6.006   0.256   0.119  1.00  0.00           O  
HETATM   22  C15 UNL     1      -0.040   2.409   1.276  1.00  0.00           C  
HETATM   23  O8  UNL     1       0.909   2.281   2.273  1.00  0.00           O  
HETATM   24  C16 UNL     1       0.467   3.323   0.210  1.00  0.00           C  
HETATM   25  O9  UNL     1      -0.477   4.293  -0.148  1.00  0.00           O  
HETATM   26  C17 UNL     1       0.971   2.568  -0.971  1.00  0.00           C  
HETATM   27  O10 UNL     1       2.147   3.147  -1.497  1.00  0.00           O  
HETATM   28  H1  UNL     1       4.602  -3.661   0.006  1.00  0.00           H  
HETATM   29  H2  UNL     1       5.974  -4.417   0.832  1.00  0.00           H  
HETATM   30  H3  UNL     1       6.264  -3.771  -0.802  1.00  0.00           H  
HETATM   31  H4  UNL     1       6.980  -2.480   1.377  1.00  0.00           H  
HETATM   32  H5  UNL     1       6.573  -1.581  -0.069  1.00  0.00           H  
HETATM   33  H6  UNL     1       4.776  -2.161   2.486  1.00  0.00           H  
HETATM   34  H7  UNL     1       3.717  -0.130   1.996  1.00  0.00           H  
HETATM   35  H8  UNL     1       5.496  -0.113  -0.628  1.00  0.00           H  
HETATM   36  H9  UNL     1       5.098   1.337   0.338  1.00  0.00           H  
HETATM   37  H10 UNL     1       3.656   0.926  -1.642  1.00  0.00           H  
HETATM   38  H11 UNL     1       3.104  -0.620  -0.882  1.00  0.00           H  
HETATM   39  H12 UNL     1       1.480   0.655  -1.675  1.00  0.00           H  
HETATM   40  H13 UNL     1      -0.682   0.434   1.685  1.00  0.00           H  
HETATM   41  H14 UNL     1      -1.802   1.831  -0.781  1.00  0.00           H  
HETATM   42  H15 UNL     1      -2.502   1.886   0.855  1.00  0.00           H  
HETATM   43  H16 UNL     1      -3.937   1.321  -0.747  1.00  0.00           H  
HETATM   44  H17 UNL     1      -3.920  -1.824  -3.219  1.00  0.00           H  
HETATM   45  H18 UNL     1      -3.090  -2.153  -1.657  1.00  0.00           H  
HETATM   46  H19 UNL     1      -6.065  -1.481  -1.885  1.00  0.00           H  
HETATM   47  H20 UNL     1      -5.540  -3.942  -0.852  1.00  0.00           H  
HETATM   48  H21 UNL     1      -4.113  -2.403   0.308  1.00  0.00           H  
HETATM   49  H22 UNL     1      -6.833  -1.646   0.754  1.00  0.00           H  
HETATM   50  H23 UNL     1      -4.445  -0.263   1.275  1.00  0.00           H  
HETATM   51  H24 UNL     1      -6.074   1.064   0.669  1.00  0.00           H  
HETATM   52  H25 UNL     1      -0.937   2.923   1.733  1.00  0.00           H  
HETATM   53  H26 UNL     1       1.086   1.303   2.438  1.00  0.00           H  
HETATM   54  H27 UNL     1       1.332   3.903   0.624  1.00  0.00           H  
HETATM   55  H28 UNL     1      -1.377   4.024   0.095  1.00  0.00           H  
HETATM   56  H29 UNL     1       0.233   2.601  -1.792  1.00  0.00           H  
HETATM   57  H30 UNL     1       2.098   4.134  -1.397  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   31   32
CONECT    3    4    4   33
CONECT    4    5   34
CONECT    5    6   35   36
CONECT    6    7   37   38
CONECT    7    8
CONECT    8    9   26   39
CONECT    9   10
CONECT   10   11   22   40
CONECT   11   12   41   42
CONECT   12   13
CONECT   13   14   20   43
CONECT   14   15
CONECT   15   16   44   45
CONECT   16   17   18   46
CONECT   17   47
CONECT   18   19   20   48
CONECT   19   49
CONECT   20   21   50
CONECT   21   51
CONECT   22   23   24   52
CONECT   23   53
CONECT   24   25   26   54
CONECT   25   55
CONECT   26   27   56
CONECT   27   57
END

HMDB0031690
     RDKit          3D
cis-3-Hexenyl b-primeveroside
 57 58  0  0  0  0  0  0  0  0999 V2000
    5.7063   -3.5947    0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1094   -2.2289    0.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0870   -1.6468    1.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4897   -0.5123    1.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7749    0.2951    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4663    0.4131   -0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4832    1.0308    0.0868 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3067    1.1157   -0.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2629    0.4267   -0.1004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5383    1.0846    0.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8980    1.2614    0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5042    0.0453   -0.1392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7678    0.2250   -0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7189   -0.2588   -1.9754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9465   -1.5958   -2.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2119   -2.0735   -1.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3650   -3.4298   -1.6834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0149   -1.8452   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0797   -2.3091    0.7422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7642   -0.3765    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0057    0.2564    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0400    2.4087    1.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9086    2.2806    2.2728 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4670    3.3232    0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4766    4.2931   -0.1484 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9712    2.5682   -0.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1469    3.1466   -1.4968 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6015   -3.6614    0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9737   -4.4165    0.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2643   -3.7707   -0.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9795   -2.4800    1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5725   -1.5806   -0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7755   -2.1606    2.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7175   -0.1296    1.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4961   -0.1129   -0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0984    1.3368    0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6562    0.9258   -1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1041   -0.6204   -0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4801    0.6552   -1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6820    0.4340    1.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8017    1.8309   -0.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022    1.8863    0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9371    1.3208   -0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9199   -1.8244   -3.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0900   -2.1527   -1.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0647   -1.4807   -1.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5401   -3.9421   -0.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1130   -2.4027    0.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8327   -1.6464    0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4451   -0.2634    1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0744    1.0635    0.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9369    2.9234    1.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0855    1.3025    2.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3322    3.9029    0.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3766    4.0244    0.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2331    2.6011   -1.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0980    4.1343   -1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 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
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 10 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26  8  1  0
 20 13  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  8 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 13 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Aoba alcohol xylopyranosyl-(1-6)-glucopyranoside	HMDB
Hex-3-en-1-ol xylopyranosyl-(1-6)-glucopyranoside	HMDB
HXGP	HMDB

Chemical Formula

C₁₇H₃₀O₁₀

Average Molecular Weight

394.4141

Monoisotopic Molecular Weight

394.18389718

IUPAC Name

2-[(3Z)-hex-3-en-1-yloxy]-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol

Traditional Name

2-[(3Z)-hex-3-en-1-yloxy]-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol

CAS Registry Number

132278-37-6

SMILES

CC\C=C/CCOC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C17H30O10/c1-2-3-4-5-6-24-17-15(23)13(21)12(20)10(27-17)8-26-16-14(22)11(19)9(18)7-25-16/h3-4,9-23H,2,5-8H2,1H3/b4-3-

InChI Key

NVTNXPADRDASMP-ARJAWSKDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0031690)

Biofluid or Excreta

Urine (HMDB: HMDB0031690)

Cellular substructure

Extracellular (HMDB: HMDB0031690)
Cytoplasm (HMDB: HMDB0031690)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031690)

Source

Endogenous

Endogenous (HMDB: HMDB0031690)

Plant

Plant (HMDB: HMDB0031690)

Animal

Animal (HMDB: HMDB0031690)

Exogenous

Food

Food (HMDB: HMDB0031690)

Tea

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0031690)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0031690)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0031690)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0031690)

Nutrient

Nutrient (HMDB: HMDB0031690)

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	35.2 g/L	ALOGPS
logP	-0.77	ALOGPS
logP	-1.6	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	11.93	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	158.3 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	91.32 m³·mol⁻¹	ChemAxon
Polarizability	40.35 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	190.444	31661259
DarkChem	[M-H]-	184.306	31661259
DeepCCS	[M+H]+	188.03	30932474
DeepCCS	[M-H]-	185.48	30932474
DeepCCS	[M-2H]-	219.849	30932474
DeepCCS	[M+Na]+	195.878	30932474
AllCCS	[M+H]+	194.8	32859911
AllCCS	[M+H-H2O]+	192.4	32859911
AllCCS	[M+NH4]+	197.0	32859911
AllCCS	[M+Na]+	197.6	32859911
AllCCS	[M-H]-	191.6	32859911
AllCCS	[M+Na-2H]-	192.0	32859911
AllCCS	[M+HCOO]-	192.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
cis-3-Hexenyl b-primeveroside	CC\C=C/CCOC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O	3241.9	Standard polar	33892256
cis-3-Hexenyl b-primeveroside	CC\C=C/CCOC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O	3264.6	Standard non polar	33892256
cis-3-Hexenyl b-primeveroside	CC\C=C/CCOC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O	3097.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
cis-3-Hexenyl b-primeveroside,1TMS,isomer #1	CC/C=C\CCOC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	3186.1	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,1TMS,isomer #2	CC/C=C\CCOC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	3151.8	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,1TMS,isomer #3	CC/C=C\CCOC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	3172.0	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,1TMS,isomer #4	CC/C=C\CCOC1OC(COC2OCC(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	3199.5	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,1TMS,isomer #5	CC/C=C\CCOC1OC(COC2OCC(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	3166.7	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,1TMS,isomer #6	CC/C=C\CCOC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	3192.1	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,2TMS,isomer #1	CC/C=C\CCOC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	3136.1	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,2TMS,isomer #10	CC/C=C\CCOC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3144.3	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,2TMS,isomer #11	CC/C=C\CCOC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3112.4	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,2TMS,isomer #12	CC/C=C\CCOC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3140.4	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,2TMS,isomer #13	CC/C=C\CCOC1OC(COC2OCC(O)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3155.3	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,2TMS,isomer #14	CC/C=C\CCOC1OC(COC2OCC(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3156.0	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,2TMS,isomer #15	CC/C=C\CCOC1OC(COC2OCC(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3152.9	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,2TMS,isomer #2	CC/C=C\CCOC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	3123.5	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,2TMS,isomer #3	CC/C=C\CCOC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	3145.6	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,2TMS,isomer #4	CC/C=C\CCOC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	3117.6	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,2TMS,isomer #5	CC/C=C\CCOC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	3134.0	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,2TMS,isomer #6	CC/C=C\CCOC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	3122.8	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,2TMS,isomer #7	CC/C=C\CCOC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	3122.8	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,2TMS,isomer #8	CC/C=C\CCOC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	3096.2	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,2TMS,isomer #9	CC/C=C\CCOC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	3112.6	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,3TMS,isomer #1	CC/C=C\CCOC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	3138.0	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,3TMS,isomer #10	CC/C=C\CCOC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3102.2	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,3TMS,isomer #11	CC/C=C\CCOC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3092.4	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,3TMS,isomer #12	CC/C=C\CCOC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3051.5	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,3TMS,isomer #13	CC/C=C\CCOC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3096.3	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,3TMS,isomer #14	CC/C=C\CCOC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3059.0	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,3TMS,isomer #15	CC/C=C\CCOC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3093.1	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,3TMS,isomer #16	CC/C=C\CCOC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3064.5	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,3TMS,isomer #17	CC/C=C\CCOC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3104.0	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,3TMS,isomer #18	CC/C=C\CCOC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3129.5	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,3TMS,isomer #19	CC/C=C\CCOC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3109.1	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,3TMS,isomer #2	CC/C=C\CCOC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	3096.3	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,3TMS,isomer #20	CC/C=C\CCOC1OC(COC2OCC(O)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3156.6	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,3TMS,isomer #3	CC/C=C\CCOC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	3057.4	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,3TMS,isomer #4	CC/C=C\CCOC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	3097.3	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,3TMS,isomer #5	CC/C=C\CCOC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3120.8	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,3TMS,isomer #6	CC/C=C\CCOC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3087.6	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,3TMS,isomer #7	CC/C=C\CCOC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3123.4	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,3TMS,isomer #8	CC/C=C\CCOC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3099.0	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,3TMS,isomer #9	CC/C=C\CCOC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3119.8	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,4TMS,isomer #1	CC/C=C\CCOC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3109.6	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,4TMS,isomer #10	CC/C=C\CCOC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3125.9	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,4TMS,isomer #11	CC/C=C\CCOC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3027.9	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,4TMS,isomer #12	CC/C=C\CCOC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3067.5	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,4TMS,isomer #13	CC/C=C\CCOC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3034.6	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,4TMS,isomer #14	CC/C=C\CCOC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3079.2	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,4TMS,isomer #15	CC/C=C\CCOC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3128.5	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,4TMS,isomer #2	CC/C=C\CCOC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3062.1	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,4TMS,isomer #3	CC/C=C\CCOC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3108.0	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,4TMS,isomer #4	CC/C=C\CCOC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3025.6	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,4TMS,isomer #5	CC/C=C\CCOC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3068.3	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,4TMS,isomer #6	CC/C=C\CCOC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3030.6	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,4TMS,isomer #7	CC/C=C\CCOC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3069.4	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,4TMS,isomer #8	CC/C=C\CCOC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3112.0	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,4TMS,isomer #9	CC/C=C\CCOC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3074.6	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,5TMS,isomer #1	CC/C=C\CCOC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3056.8	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,5TMS,isomer #2	CC/C=C\CCOC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3097.3	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,5TMS,isomer #3	CC/C=C\CCOC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3064.6	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,5TMS,isomer #4	CC/C=C\CCOC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3078.3	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,5TMS,isomer #5	CC/C=C\CCOC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3115.3	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,5TMS,isomer #6	CC/C=C\CCOC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3083.8	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,6TMS,isomer #1	CC/C=C\CCOC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3110.3	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,1TBDMS,isomer #1	CC/C=C\CCOC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O	3425.4	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,1TBDMS,isomer #2	CC/C=C\CCOC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	3397.8	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,1TBDMS,isomer #3	CC/C=C\CCOC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3423.8	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,1TBDMS,isomer #4	CC/C=C\CCOC1OC(COC2OCC(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3441.8	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,1TBDMS,isomer #5	CC/C=C\CCOC1OC(COC2OCC(O)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3410.0	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,1TBDMS,isomer #6	CC/C=C\CCOC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3437.7	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,2TBDMS,isomer #1	CC/C=C\CCOC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	3568.2	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,2TBDMS,isomer #10	CC/C=C\CCOC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3582.0	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,2TBDMS,isomer #11	CC/C=C\CCOC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3552.1	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,2TBDMS,isomer #12	CC/C=C\CCOC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3575.4	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,2TBDMS,isomer #13	CC/C=C\CCOC1OC(COC2OCC(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3588.6	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,2TBDMS,isomer #14	CC/C=C\CCOC1OC(COC2OCC(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3603.9	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,2TBDMS,isomer #15	CC/C=C\CCOC1OC(COC2OCC(O)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3601.4	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,2TBDMS,isomer #2	CC/C=C\CCOC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3572.1	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,2TBDMS,isomer #3	CC/C=C\CCOC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3588.2	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,2TBDMS,isomer #4	CC/C=C\CCOC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3558.5	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,2TBDMS,isomer #5	CC/C=C\CCOC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3582.2	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,2TBDMS,isomer #6	CC/C=C\CCOC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3563.9	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,2TBDMS,isomer #7	CC/C=C\CCOC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3552.6	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,2TBDMS,isomer #8	CC/C=C\CCOC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3524.9	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,2TBDMS,isomer #9	CC/C=C\CCOC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3554.3	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,3TBDMS,isomer #1	CC/C=C\CCOC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3746.7	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,3TBDMS,isomer #10	CC/C=C\CCOC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3746.4	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,3TBDMS,isomer #11	CC/C=C\CCOC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3714.5	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,3TBDMS,isomer #12	CC/C=C\CCOC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3706.1	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,3TBDMS,isomer #13	CC/C=C\CCOC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3712.0	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,3TBDMS,isomer #14	CC/C=C\CCOC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3709.5	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,3TBDMS,isomer #15	CC/C=C\CCOC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3731.2	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,3TBDMS,isomer #16	CC/C=C\CCOC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3719.9	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,3TBDMS,isomer #17	CC/C=C\CCOC1OC(COC2OCC(O)C(O)C2O[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	3712.2	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,3TBDMS,isomer #18	CC/C=C\CCOC1OC(COC2OCC(O)C(O)C2O[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	3737.0	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,3TBDMS,isomer #19	CC/C=C\CCOC1OC(COC2OCC(O)C(O)C2O[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	3724.5	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,3TBDMS,isomer #2	CC/C=C\CCOC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3722.2	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,3TBDMS,isomer #20	CC/C=C\CCOC1OC(COC2OCC(O)C(O)C2O)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	3783.9	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,3TBDMS,isomer #3	CC/C=C\CCOC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3712.1	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,3TBDMS,isomer #4	CC/C=C\CCOC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3719.6	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,3TBDMS,isomer #5	CC/C=C\CCOC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3737.4	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,3TBDMS,isomer #6	CC/C=C\CCOC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3723.1	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,3TBDMS,isomer #7	CC/C=C\CCOC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3731.5	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,3TBDMS,isomer #8	CC/C=C\CCOC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3732.3	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,3TBDMS,isomer #9	CC/C=C\CCOC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3759.8	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,4TBDMS,isomer #1	CC/C=C\CCOC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3915.0	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,4TBDMS,isomer #10	CC/C=C\CCOC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)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	3940.6	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,4TBDMS,isomer #11	CC/C=C\CCOC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[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	3883.4	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,4TBDMS,isomer #12	CC/C=C\CCOC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[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	3912.6	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,4TBDMS,isomer #13	CC/C=C\CCOC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[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	3894.3	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,4TBDMS,isomer #14	CC/C=C\CCOC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)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	3931.3	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,4TBDMS,isomer #15	CC/C=C\CCOC1OC(COC2OCC(O)C(O)C2O[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	3916.2	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,4TBDMS,isomer #2	CC/C=C\CCOC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3906.4	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,4TBDMS,isomer #3	CC/C=C\CCOC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3900.9	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,4TBDMS,isomer #4	CC/C=C\CCOC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3879.0	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,4TBDMS,isomer #5	CC/C=C\CCOC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3919.2	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,4TBDMS,isomer #6	CC/C=C\CCOC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3894.3	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,4TBDMS,isomer #7	CC/C=C\CCOC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O[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	3911.3	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,4TBDMS,isomer #8	CC/C=C\CCOC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O[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	3946.3	Semi standard non polar	33892256
cis-3-Hexenyl b-primeveroside,4TBDMS,isomer #9	CC/C=C\CCOC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O[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	3918.2	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 - cis-3-Hexenyl b-primeveroside GC-MS (Non-derivatized) - 70eV, Positive	splash10-01u0-5369000000-03484f18b0096b00d948	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - cis-3-Hexenyl b-primeveroside GC-MS (4 TMS) - 70eV, Positive	splash10-014i-6203149000-19f7aafb4e8485843eda	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - cis-3-Hexenyl b-primeveroside GC-MS (TBDMS_4_11) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - cis-3-Hexenyl b-primeveroside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - cis-3-Hexenyl b-primeveroside GC-MS ("cis-3-Hexenyl b-primeveroside,4TBDMS,#11" TMS) - 70eV, Positive	Not Available	2021-10-14	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 - cis-3-Hexenyl b-primeveroside 10V, Positive-QTOF	splash10-0032-2229000000-70713257d3c544c7734d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-3-Hexenyl b-primeveroside 20V, Positive-QTOF	splash10-0f89-9841000000-75d23c9e5294e153201f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-3-Hexenyl b-primeveroside 40V, Positive-QTOF	splash10-001i-9611000000-6024eda4da9c8e72cf6c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-3-Hexenyl b-primeveroside 10V, Negative-QTOF	splash10-0007-6549000000-68478f2ad295bd0d137c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-3-Hexenyl b-primeveroside 20V, Negative-QTOF	splash10-001m-5933000000-0edf1a2658d7a6356c1b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-3-Hexenyl b-primeveroside 40V, Negative-QTOF	splash10-052g-9310000000-b965656298f8de58dc16	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-3-Hexenyl b-primeveroside 10V, Positive-QTOF	splash10-06sj-9214000000-e7f4426cc3a391f1272d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-3-Hexenyl b-primeveroside 20V, Positive-QTOF	splash10-0a4i-9401000000-bbbc805e3b01aba2664b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-3-Hexenyl b-primeveroside 40V, Positive-QTOF	splash10-0a4l-9100000000-b22a18819f3b2a937f6f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-3-Hexenyl b-primeveroside 10V, Negative-QTOF	splash10-0006-0119000000-f91bfd9c4542848eaf11	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-3-Hexenyl b-primeveroside 20V, Negative-QTOF	splash10-08fr-6935000000-5e18032ba8f0c416a28e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-3-Hexenyl b-primeveroside 40V, Negative-QTOF	splash10-0a4u-9120000000-bbb7734e4e0f255dba7e	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB008353

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

131751183

PDB ID

Not Available

ChEBI ID

168126

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for cis-3-Hexenyl b-primeveroside (HMDB0031690)

MOL for HMDB0031690 (cis-3-Hexenyl b-primeveroside)

3D MOL for HMDB0031690 (cis-3-Hexenyl b-primeveroside)

3D SDF for HMDB0031690 (cis-3-Hexenyl b-primeveroside)

3D-SDF for HMDB0031690 (cis-3-Hexenyl b-primeveroside)

PDB for HMDB0031690 (cis-3-Hexenyl b-primeveroside)

3D PDB for HMDB0031690 (cis-3-Hexenyl b-primeveroside)

SMILES for HMDB0031690 (cis-3-Hexenyl b-primeveroside)

INCHI for HMDB0031690 (cis-3-Hexenyl b-primeveroside)

Structure for HMDB0031690 (cis-3-Hexenyl b-primeveroside)

3D Structure for HMDB0031690 (cis-3-Hexenyl b-primeveroside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra