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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:35:36 UTC

Update Date

2022-03-07 02:55:42 UTC

HMDB ID

HMDB0038306

Secondary Accession Numbers

HMDB38306

Metabolite Identification

Common Name

5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside

Description

5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside 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 5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside.

Structure

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


  Mrv0541 02241208422D          

 27 29  0  0  0  0            999 V2000
   -3.3285   -0.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3285   -1.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6138   -1.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9006   -1.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9006   -0.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6138   -0.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1444    0.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0847    0.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0432   -1.7213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -2.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1861   -0.8967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884    0.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6638    0.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2515    0.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5731    0.9434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6638    1.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6107    0.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8787   -0.1560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6895   -0.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2323    0.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9631    1.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1522    1.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8829    2.0236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5060    1.7102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0432    0.1504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9603   -1.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7684   -1.2540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

HMDB0038306
     RDKit          3D
5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside
 59 61  0  0  0  0  0  0  0  0999 V2000
    0.5889   -2.4764   -1.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7398   -0.9961   -0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5120   -0.4938   -0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6797   -0.8090   -0.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9832   -0.3826   -0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0230   -1.3742   -0.7773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0022    0.0185   -1.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7687    0.0118   -2.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1047    0.8904   -0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5898    0.3478    0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6376    1.1575    0.9818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5358    0.1141    1.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1339    0.0811    1.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5668    1.4858    1.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3408   -0.8101    2.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8278   -0.9204   -0.1258 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8851   -0.1856   -0.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1146    0.8894    0.1812 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4131    1.3772    0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4913    2.6143    0.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7963    3.1048    0.8788 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4189    0.3869    0.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6465    0.6153    2.0139 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9837   -1.0252    0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511   -1.5208    1.5005 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1214   -1.0310   -0.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8767   -0.5060   -1.9010 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4678   -3.0619   -1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2828   -2.8572   -0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3060   -2.5669   -2.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9815   -0.4291   -1.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5233    0.1180    0.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6295   -1.4240   -1.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7573   -0.1850   -3.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4326    0.9955   -3.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1063   -0.8091   -3.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9395    0.8468   -1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7550    1.9404   -0.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0810   -0.6428    0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1642    0.5941    1.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6311    0.9250    2.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7580   -0.8297    2.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3727    2.2312    1.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8133    1.5897    1.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1466    1.8441    0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0312   -1.3173    2.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6526   -0.2164    2.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8499   -1.6492    1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5383    0.1563   -1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6670    1.6748   -0.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2635    2.3160    2.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7395    3.3791    0.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2396    2.9782    1.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4023    0.5747    0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3202   -0.0289    2.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8784   -1.6675    0.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6745   -2.1729    1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8313   -2.0583   -1.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2399   -0.2267   -2.6275 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
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
  7  5  1  0
 26 17  1  0
 13  5  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  4 33  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 14 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 15 48  1  0
 17 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
 24 56  1  0
 25 57  1  0
 26 58  1  0
 27 59  1  0
M  END


  Mrv0541 02241208422D          

 27 29  0  0  0  0            999 V2000
   -3.3285   -0.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3285   -1.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6138   -1.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9006   -1.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9006   -0.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6138   -0.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1444    0.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0847    0.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0432   -1.7213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -2.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1861   -0.8967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884    0.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6638    0.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2515    0.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5731    0.9434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6638    1.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6107    0.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8787   -0.1560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6895   -0.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2323    0.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9631    1.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1522    1.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8829    2.0236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5060    1.7102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0432    0.1504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9603   -1.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7684   -1.2540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038306

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(OC1OC(CO)C(O)C(O)C1O)\C=C\C12OC1(C)CC(O)CC2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+

> <INCHI_KEY>
RIUMIKAUMHZQMP-AATRIKPKSA-N

> <FORMULA>
C19H32O8

> <MOLECULAR_WEIGHT>
388.4526

> <EXACT_MASS>
388.209718

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
41.226790494779294

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(3E)-4-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}but-3-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.06

> <JCHEM_LOGP>
-0.661847006

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.195468793006622

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.209612907861622

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7377020106292083

> <JCHEM_POLAR_SURFACE_AREA>
132.14000000000001

> <JCHEM_REFRACTIVITY>
95.59329999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(3E)-4-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}but-3-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038306
     RDKit          3D
5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside
 59 61  0  0  0  0  0  0  0  0999 V2000
    0.5889   -2.4764   -1.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7398   -0.9961   -0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5120   -0.4938   -0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6797   -0.8090   -0.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9832   -0.3826   -0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0230   -1.3742   -0.7773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0022    0.0185   -1.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7687    0.0118   -2.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1047    0.8904   -0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5898    0.3478    0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6376    1.1575    0.9818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5358    0.1141    1.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1339    0.0811    1.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5668    1.4858    1.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3408   -0.8101    2.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8278   -0.9204   -0.1258 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8851   -0.1856   -0.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1146    0.8894    0.1812 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4131    1.3772    0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4913    2.6143    0.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7963    3.1048    0.8788 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4189    0.3869    0.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6465    0.6153    2.0139 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9837   -1.0252    0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511   -1.5208    1.5005 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1214   -1.0310   -0.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8767   -0.5060   -1.9010 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4678   -3.0619   -1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2828   -2.8572   -0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3060   -2.5669   -2.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9815   -0.4291   -1.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5233    0.1180    0.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6295   -1.4240   -1.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7573   -0.1850   -3.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4326    0.9955   -3.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1063   -0.8091   -3.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9395    0.8468   -1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7550    1.9404   -0.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0810   -0.6428    0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1642    0.5941    1.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6311    0.9250    2.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7580   -0.8297    2.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3727    2.2312    1.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8133    1.5897    1.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1466    1.8441    0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0312   -1.3173    2.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6526   -0.2164    2.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8499   -1.6492    1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5383    0.1563   -1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6670    1.6748   -0.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2635    2.3160    2.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7395    3.3791    0.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2396    2.9782    1.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4023    0.5747    0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3202   -0.0289    2.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8784   -1.6675    0.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6745   -2.1729    1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8313   -2.0583   -1.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2399   -0.2267   -2.6275 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
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
  7  5  1  0
 26 17  1  0
 13  5  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  4 33  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 14 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 15 48  1  0
 17 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
 24 56  1  0
 25 57  1  0
 26 58  1  0
 27 59  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -6.213  -0.907   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.213  -2.443   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.879  -3.213   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.548  -2.443   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.548  -0.907   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.879  -0.137   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.870   1.043   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.891   1.043   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -7.547  -3.213   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.778  -3.777   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.214  -1.674   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.778   0.427   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.239   0.427   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.469   1.761   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.070   1.761   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.239   3.092   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.007   1.161   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.507  -0.291   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.020  -0.591   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.034   0.571   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.531   2.028   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.017   2.323   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.515   3.777   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.545   3.192   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       7.547   0.281   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.526  -2.046   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.034  -2.341   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10   11                                             
CONECT    5    4    6   11   12                                             
CONECT    6    1    5    7    8                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    2                                                            
CONECT   10    4                                                            
CONECT   11    4    5                                                       
CONECT   12    5   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14   17                                                       
CONECT   16   14                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   26                                                  
CONECT   20   19   21   25                                                  
CONECT   21   20   22   24                                                  
CONECT   22   17   21   23                                                  
CONECT   23   22                                                            
CONECT   24   21                                                            
CONECT   25   20                                                            
CONECT   26   19   27                                                       
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0038306
HETATM    1  C1  UNL     1       0.589  -2.476  -1.352  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.740  -0.996  -0.974  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.512  -0.494  -0.346  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.680  -0.809  -0.904  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.983  -0.383  -0.390  1.00  0.00           C  
HETATM    6  O1  UNL     1      -4.023  -1.374  -0.777  1.00  0.00           O  
HETATM    7  C6  UNL     1      -4.002   0.018  -1.302  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.769   0.012  -2.786  1.00  0.00           C  
HETATM    9  C8  UNL     1      -5.105   0.890  -0.801  1.00  0.00           C  
HETATM   10  C9  UNL     1      -5.590   0.348   0.504  1.00  0.00           C  
HETATM   11  O2  UNL     1      -6.638   1.158   0.982  1.00  0.00           O  
HETATM   12  C10 UNL     1      -4.536   0.114   1.516  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.134   0.081   1.035  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.567   1.486   1.136  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.341  -0.810   2.001  1.00  0.00           C  
HETATM   16  O3  UNL     1       1.828  -0.920  -0.126  1.00  0.00           O  
HETATM   17  C14 UNL     1       2.885  -0.186  -0.652  1.00  0.00           C  
HETATM   18  O4  UNL     1       3.115   0.889   0.181  1.00  0.00           O  
HETATM   19  C15 UNL     1       4.413   1.377   0.093  1.00  0.00           C  
HETATM   20  C16 UNL     1       4.491   2.614   0.967  1.00  0.00           C  
HETATM   21  O5  UNL     1       5.796   3.105   0.879  1.00  0.00           O  
HETATM   22  C17 UNL     1       5.419   0.387   0.655  1.00  0.00           C  
HETATM   23  O6  UNL     1       5.646   0.615   2.014  1.00  0.00           O  
HETATM   24  C18 UNL     1       4.984  -1.025   0.385  1.00  0.00           C  
HETATM   25  O7  UNL     1       4.351  -1.521   1.500  1.00  0.00           O  
HETATM   26  C19 UNL     1       4.121  -1.031  -0.849  1.00  0.00           C  
HETATM   27  O8  UNL     1       4.877  -0.506  -1.901  1.00  0.00           O  
HETATM   28  H1  UNL     1       1.468  -3.062  -1.066  1.00  0.00           H  
HETATM   29  H2  UNL     1      -0.283  -2.857  -0.761  1.00  0.00           H  
HETATM   30  H3  UNL     1       0.306  -2.567  -2.408  1.00  0.00           H  
HETATM   31  H4  UNL     1       0.981  -0.429  -1.909  1.00  0.00           H  
HETATM   32  H5  UNL     1      -0.523   0.118   0.545  1.00  0.00           H  
HETATM   33  H6  UNL     1      -1.630  -1.424  -1.804  1.00  0.00           H  
HETATM   34  H7  UNL     1      -4.757  -0.185  -3.283  1.00  0.00           H  
HETATM   35  H8  UNL     1      -3.433   0.996  -3.129  1.00  0.00           H  
HETATM   36  H9  UNL     1      -3.106  -0.809  -3.118  1.00  0.00           H  
HETATM   37  H10 UNL     1      -5.939   0.847  -1.522  1.00  0.00           H  
HETATM   38  H11 UNL     1      -4.755   1.940  -0.722  1.00  0.00           H  
HETATM   39  H12 UNL     1      -6.081  -0.643   0.280  1.00  0.00           H  
HETATM   40  H13 UNL     1      -7.164   0.594   1.588  1.00  0.00           H  
HETATM   41  H14 UNL     1      -4.631   0.925   2.297  1.00  0.00           H  
HETATM   42  H15 UNL     1      -4.758  -0.830   2.095  1.00  0.00           H  
HETATM   43  H16 UNL     1      -3.373   2.231   1.392  1.00  0.00           H  
HETATM   44  H17 UNL     1      -1.813   1.590   1.932  1.00  0.00           H  
HETATM   45  H18 UNL     1      -2.147   1.844   0.176  1.00  0.00           H  
HETATM   46  H19 UNL     1      -3.031  -1.317   2.738  1.00  0.00           H  
HETATM   47  H20 UNL     1      -1.653  -0.216   2.631  1.00  0.00           H  
HETATM   48  H21 UNL     1      -1.850  -1.649   1.468  1.00  0.00           H  
HETATM   49  H22 UNL     1       2.538   0.156  -1.670  1.00  0.00           H  
HETATM   50  H23 UNL     1       4.667   1.675  -0.943  1.00  0.00           H  
HETATM   51  H24 UNL     1       4.264   2.316   2.010  1.00  0.00           H  
HETATM   52  H25 UNL     1       3.740   3.379   0.682  1.00  0.00           H  
HETATM   53  H26 UNL     1       6.240   2.978   1.754  1.00  0.00           H  
HETATM   54  H27 UNL     1       6.402   0.575   0.151  1.00  0.00           H  
HETATM   55  H28 UNL     1       6.320  -0.029   2.302  1.00  0.00           H  
HETATM   56  H29 UNL     1       5.878  -1.667   0.163  1.00  0.00           H  
HETATM   57  H30 UNL     1       3.675  -2.173   1.230  1.00  0.00           H  
HETATM   58  H31 UNL     1       3.831  -2.058  -1.159  1.00  0.00           H  
HETATM   59  H32 UNL     1       4.240  -0.227  -2.628  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   16   31
CONECT    3    4    4   32
CONECT    4    5   33
CONECT    5    6    7   13
CONECT    6    7
CONECT    7    8    9
CONECT    8   34   35   36
CONECT    9   10   37   38
CONECT   10   11   12   39
CONECT   11   40
CONECT   12   13   41   42
CONECT   13   14   15
CONECT   14   43   44   45
CONECT   15   46   47   48
CONECT   16   17
CONECT   17   18   26   49
CONECT   18   19
CONECT   19   20   22   50
CONECT   20   21   51   52
CONECT   21   53
CONECT   22   23   24   54
CONECT   23   55
CONECT   24   25   26   56
CONECT   25   57
CONECT   26   27   58
CONECT   27   59
END

HMDB0038306
     RDKit          3D
5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside
 59 61  0  0  0  0  0  0  0  0999 V2000
    0.5889   -2.4764   -1.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7398   -0.9961   -0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5120   -0.4938   -0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6797   -0.8090   -0.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9832   -0.3826   -0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0230   -1.3742   -0.7773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0022    0.0185   -1.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7687    0.0118   -2.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1047    0.8904   -0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5898    0.3478    0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6376    1.1575    0.9818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5358    0.1141    1.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1339    0.0811    1.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5668    1.4858    1.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3408   -0.8101    2.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8278   -0.9204   -0.1258 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8851   -0.1856   -0.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1146    0.8894    0.1812 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4131    1.3772    0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4913    2.6143    0.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7963    3.1048    0.8788 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4189    0.3869    0.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6465    0.6153    2.0139 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9837   -1.0252    0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511   -1.5208    1.5005 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1214   -1.0310   -0.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8767   -0.5060   -1.9010 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4678   -3.0619   -1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2828   -2.8572   -0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3060   -2.5669   -2.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9815   -0.4291   -1.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5233    0.1180    0.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6295   -1.4240   -1.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7573   -0.1850   -3.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4326    0.9955   -3.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1063   -0.8091   -3.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9395    0.8468   -1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7550    1.9404   -0.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0810   -0.6428    0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1642    0.5941    1.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6311    0.9250    2.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7580   -0.8297    2.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3727    2.2312    1.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8133    1.5897    1.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1466    1.8441    0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0312   -1.3173    2.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6526   -0.2164    2.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8499   -1.6492    1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5383    0.1563   -1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6670    1.6748   -0.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2635    2.3160    2.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7395    3.3791    0.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2396    2.9782    1.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4023    0.5747    0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3202   -0.0289    2.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8784   -1.6675    0.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6745   -2.1729    1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8313   -2.0583   -1.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2399   -0.2267   -2.6275 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
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
  7  5  1  0
 26 17  1  0
 13  5  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  4 33  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 14 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 15 48  1  0
 17 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
 24 56  1  0
 25 57  1  0
 26 58  1  0
 27 59  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₃₂O₈

Average Molecular Weight

388.4526

Monoisotopic Molecular Weight

388.209718

IUPAC Name

2-{[(3E)-4-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}but-3-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-{[(3E)-4-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}but-3-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

CC(OC1OC(CO)C(O)C(O)C1O)\C=C\C12OC1(C)CC(O)CC2(C)C

InChI Identifier

InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+

InChI Key

RIUMIKAUMHZQMP-AATRIKPKSA-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
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Oxepane
Monosaccharide
Oxane
Cyclic alcohol
Secondary alcohol
Acetal
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Primary alcohol
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (FooDB: )
Extracellular (FooDB: )
Cell membrane (FooDB: )

Biofluid or Excreta

Urine (FooDB: )

Route of exposure

Enteral

Ingestion (FooDB: )

Source

Endogenous

Endogenous (FooDB: )

Plant

Plant (FooDB: )

Animal

Animal (FooDB: )

Exogenous

Food

Food (FooDB: )

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (FooDB: )

Biochemical process

Fatty acid metabolism (FooDB: )

Biochemical pathway

Lipid metabolism pathway (FooDB: )

Role

Biological role

Membrane stabilizer (FooDB: )

Nutrient

Nutrient (FooDB: )

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (FooDB: )

Emulsifier (FooDB: )

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	4.92 g/L	ALOGPS
logP	0.06	ALOGPS
logP	-0.66	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	132.14 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	95.59 m³·mol⁻¹	ChemAxon
Polarizability	41.23 Å³	ChemAxon
Number of Rings	3	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]+	190.044	31661259
DarkChem	[M-H]-	188.714	31661259
DeepCCS	[M-2H]-	223.963	30932474
DeepCCS	[M+Na]+	199.191	30932474
AllCCS	[M+H]+	196.5	32859911
AllCCS	[M+H-H2O]+	194.1	32859911
AllCCS	[M+NH4]+	198.8	32859911
AllCCS	[M+Na]+	199.4	32859911
AllCCS	[M-H]-	192.5	32859911
AllCCS	[M+Na-2H]-	193.3	32859911
AllCCS	[M+HCOO]-	194.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside	CC(OC1OC(CO)C(O)C(O)C1O)\C=C\C12OC1(C)CC(O)CC2(C)C	3172.6	Standard polar	33892256
5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside	CC(OC1OC(CO)C(O)C(O)C1O)\C=C\C12OC1(C)CC(O)CC2(C)C	2748.1	Standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside	CC(OC1OC(CO)C(O)C(O)C1O)\C=C\C12OC1(C)CC(O)CC2(C)C	2946.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside,1TMS,isomer #1	CC(/C=C/C12OC1(C)CC(O)CC2(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	2979.3	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside,1TMS,isomer #2	CC(/C=C/C12OC1(C)CC(O)CC2(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	2971.5	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside,1TMS,isomer #3	CC(/C=C/C12OC1(C)CC(O)CC2(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	2967.9	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside,1TMS,isomer #4	CC(/C=C/C12OC1(C)CC(O)CC2(C)C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	2963.7	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside,1TMS,isomer #5	CC(/C=C/C12OC1(C)CC(O[Si](C)(C)C)CC2(C)C)OC1OC(CO)C(O)C(O)C1O	2966.8	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside,2TMS,isomer #1	CC(/C=C/C12OC1(C)CC(O[Si](C)(C)C)CC2(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	2889.2	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside,2TMS,isomer #10	CC(/C=C/C12OC1(C)CC(O[Si](C)(C)C)CC2(C)C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	2873.6	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside,2TMS,isomer #2	CC(/C=C/C12OC1(C)CC(O)CC2(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2911.1	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside,2TMS,isomer #3	CC(/C=C/C12OC1(C)CC(O)CC2(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2898.2	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside,2TMS,isomer #4	CC(/C=C/C12OC1(C)CC(O)CC2(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2902.8	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside,2TMS,isomer #5	CC(/C=C/C12OC1(C)CC(O[Si](C)(C)C)CC2(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	2889.2	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside,2TMS,isomer #6	CC(/C=C/C12OC1(C)CC(O)CC2(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2913.8	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside,2TMS,isomer #7	CC(/C=C/C12OC1(C)CC(O)CC2(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2896.8	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside,2TMS,isomer #8	CC(/C=C/C12OC1(C)CC(O[Si](C)(C)C)CC2(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	2870.4	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside,2TMS,isomer #9	CC(/C=C/C12OC1(C)CC(O)CC2(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2916.9	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside,3TMS,isomer #1	CC(/C=C/C12OC1(C)CC(O[Si](C)(C)C)CC2(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2808.6	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside,3TMS,isomer #10	CC(/C=C/C12OC1(C)CC(O[Si](C)(C)C)CC2(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2774.5	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside,3TMS,isomer #2	CC(/C=C/C12OC1(C)CC(O[Si](C)(C)C)CC2(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2782.6	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside,3TMS,isomer #3	CC(/C=C/C12OC1(C)CC(O[Si](C)(C)C)CC2(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2791.7	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside,3TMS,isomer #4	CC(/C=C/C12OC1(C)CC(O)CC2(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2844.4	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside,3TMS,isomer #5	CC(/C=C/C12OC1(C)CC(O)CC2(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2832.2	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside,3TMS,isomer #6	CC(/C=C/C12OC1(C)CC(O)CC2(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2829.4	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside,3TMS,isomer #7	CC(/C=C/C12OC1(C)CC(O[Si](C)(C)C)CC2(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2791.3	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside,3TMS,isomer #8	CC(/C=C/C12OC1(C)CC(O[Si](C)(C)C)CC2(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2800.8	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside,3TMS,isomer #9	CC(/C=C/C12OC1(C)CC(O)CC2(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2845.2	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside,4TMS,isomer #1	CC(/C=C/C12OC1(C)CC(O[Si](C)(C)C)CC2(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2751.9	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside,4TMS,isomer #2	CC(/C=C/C12OC1(C)CC(O[Si](C)(C)C)CC2(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2741.9	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside,4TMS,isomer #3	CC(/C=C/C12OC1(C)CC(O[Si](C)(C)C)CC2(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2729.4	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside,4TMS,isomer #4	CC(/C=C/C12OC1(C)CC(O)CC2(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2788.6	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside,4TMS,isomer #5	CC(/C=C/C12OC1(C)CC(O[Si](C)(C)C)CC2(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2717.2	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside,5TMS,isomer #1	CC(/C=C/C12OC1(C)CC(O[Si](C)(C)C)CC2(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2690.8	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside,1TBDMS,isomer #1	CC(/C=C/C12OC1(C)CC(O)CC2(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3208.8	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside,1TBDMS,isomer #2	CC(/C=C/C12OC1(C)CC(O)CC2(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3204.9	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside,1TBDMS,isomer #3	CC(/C=C/C12OC1(C)CC(O)CC2(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3201.8	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside,1TBDMS,isomer #4	CC(/C=C/C12OC1(C)CC(O)CC2(C)C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3199.5	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside,1TBDMS,isomer #5	CC(/C=C/C12OC1(C)CC(O[Si](C)(C)C(C)(C)C)CC2(C)C)OC1OC(CO)C(O)C(O)C1O	3196.3	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside,2TBDMS,isomer #1	CC(/C=C/C12OC1(C)CC(O[Si](C)(C)C(C)(C)C)CC2(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3325.0	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside,2TBDMS,isomer #10	CC(/C=C/C12OC1(C)CC(O[Si](C)(C)C(C)(C)C)CC2(C)C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3316.3	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside,2TBDMS,isomer #2	CC(/C=C/C12OC1(C)CC(O)CC2(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3363.3	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside,2TBDMS,isomer #3	CC(/C=C/C12OC1(C)CC(O)CC2(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3350.6	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside,2TBDMS,isomer #4	CC(/C=C/C12OC1(C)CC(O)CC2(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3353.6	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside,2TBDMS,isomer #5	CC(/C=C/C12OC1(C)CC(O[Si](C)(C)C(C)(C)C)CC2(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3334.3	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside,2TBDMS,isomer #6	CC(/C=C/C12OC1(C)CC(O)CC2(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3370.4	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside,2TBDMS,isomer #7	CC(/C=C/C12OC1(C)CC(O)CC2(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3363.5	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside,2TBDMS,isomer #8	CC(/C=C/C12OC1(C)CC(O[Si](C)(C)C(C)(C)C)CC2(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3321.6	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside,2TBDMS,isomer #9	CC(/C=C/C12OC1(C)CC(O)CC2(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3372.7	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside,3TBDMS,isomer #1	CC(/C=C/C12OC1(C)CC(O[Si](C)(C)C(C)(C)C)CC2(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3478.6	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside,3TBDMS,isomer #10	CC(/C=C/C12OC1(C)CC(O[Si](C)(C)C(C)(C)C)CC2(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3477.8	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside,3TBDMS,isomer #2	CC(/C=C/C12OC1(C)CC(O[Si](C)(C)C(C)(C)C)CC2(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3481.2	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside,3TBDMS,isomer #3	CC(/C=C/C12OC1(C)CC(O[Si](C)(C)C(C)(C)C)CC2(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3460.3	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside,3TBDMS,isomer #4	CC(/C=C/C12OC1(C)CC(O)CC2(C)C)OC1OC(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	3525.4	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside,3TBDMS,isomer #5	CC(/C=C/C12OC1(C)CC(O)CC2(C)C)OC1OC(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	3510.3	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside,3TBDMS,isomer #6	CC(/C=C/C12OC1(C)CC(O)CC2(C)C)OC1OC(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	3514.9	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside,3TBDMS,isomer #7	CC(/C=C/C12OC1(C)CC(O[Si](C)(C)C(C)(C)C)CC2(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3485.2	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside,3TBDMS,isomer #8	CC(/C=C/C12OC1(C)CC(O[Si](C)(C)C(C)(C)C)CC2(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3484.5	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside,3TBDMS,isomer #9	CC(/C=C/C12OC1(C)CC(O)CC2(C)C)OC1OC(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	3512.1	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside,4TBDMS,isomer #1	CC(/C=C/C12OC1(C)CC(O[Si](C)(C)C(C)(C)C)CC2(C)C)OC1OC(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	3649.6	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside,4TBDMS,isomer #2	CC(/C=C/C12OC1(C)CC(O[Si](C)(C)C(C)(C)C)CC2(C)C)OC1OC(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	3640.4	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside,4TBDMS,isomer #3	CC(/C=C/C12OC1(C)CC(O[Si](C)(C)C(C)(C)C)CC2(C)C)OC1OC(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	3637.9	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside,4TBDMS,isomer #4	CC(/C=C/C12OC1(C)CC(O)CC2(C)C)OC1OC(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	3680.1	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside,4TBDMS,isomer #5	CC(/C=C/C12OC1(C)CC(O[Si](C)(C)C(C)(C)C)CC2(C)C)OC1OC(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	3641.5	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 - 5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-05g0-9315000000-9665370a722dc91f467a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside GC-MS (4 TMS) - 70eV, Positive	splash10-03di-2552019000-bebccbe708b43b267067	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside 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 - 5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside 10V, Negative-QTOF	splash10-052r-1379000000-1868a1d7676736f58213	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside 20V, Negative-QTOF	splash10-056r-1392000000-4d72d4b39f80d0cfade2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside 40V, Negative-QTOF	splash10-0a6r-6690000000-8c9408193e139a95df7e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside 10V, Negative-QTOF	splash10-000i-0009000000-09979fd3aba9e247271a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside 20V, Negative-QTOF	splash10-000i-8669000000-44d70d1d065c55437256	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside 40V, Negative-QTOF	splash10-0a4i-9310000000-85d45b76eb9a75c7acfb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside 10V, Positive-QTOF	splash10-0adr-0297000000-faf3e7c947a07369f6c7	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside 20V, Positive-QTOF	splash10-0a4i-1391000000-3a4bb8b98d5d8e153198	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside 40V, Positive-QTOF	splash10-0a4i-7390000000-ee9d352119bdfae12c23	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside 10V, Positive-QTOF	splash10-00dr-0009000000-c354c62f40011bcab18a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside 20V, Positive-QTOF	splash10-00di-0249000000-2764a786f6915e5270de	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside 40V, Positive-QTOF	splash10-0abm-9254000000-0a2fa9da73267660ab73	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)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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

FDB020800

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

131752331

PDB ID

Not Available

ChEBI ID

175108

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 5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside (HMDB0038306)

MOL for HMDB0038306 (5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside)

3D MOL for HMDB0038306 (5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside)

3D SDF for HMDB0038306 (5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside)

3D-SDF for HMDB0038306 (5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside)

PDB for HMDB0038306 (5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside)

3D PDB for HMDB0038306 (5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside)

SMILES for HMDB0038306 (5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside)

INCHI for HMDB0038306 (5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside)

Structure for HMDB0038306 (5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside)

3D Structure for HMDB0038306 (5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra