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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:41:08 UTC

Update Date

2022-03-07 02:56:51 UTC

HMDB ID

HMDB0041044

Secondary Accession Numbers

HMDB41044

Metabolite Identification

Common Name

5,7-Megastigmadien-9-ol glucoside

Description

5,7-Megastigmadien-9-ol 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 significant number of articles have been published on 5,7-Megastigmadien-9-ol glucoside.

Structure

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

HMDB0041044
     RDKit          3D
5,7-Megastigmadien-9-ol glucoside
 57 58  0  0  0  0  0  0  0  0999 V2000
   -4.0752   -1.1234   -2.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2808   -0.4252   -1.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2335   -0.1267   -0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9276   -0.5273   -1.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7944   -0.3152   -0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5221   -0.7459   -1.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3419   -0.8434   -2.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    0.2488   -0.8011 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5599   -0.2238   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6862   -0.1421   -0.8413 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8027   -0.5504   -0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9850   -0.7593   -1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0583   -1.1631   -0.2209 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0632    0.5621    0.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3134    0.4757    1.4697 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9424    0.4610    1.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0625   -0.7412    2.5892 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6362    0.5635    1.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264    1.9099    1.0347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3314    0.5408    0.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7314   -0.3506    1.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    1.8547    0.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7468    0.8216    1.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7221    1.0199    0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6515   -0.0970   -0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6680   -2.1329   -2.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0432   -1.1950   -3.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4042   -0.5266   -3.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8509   -1.0391   -2.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7211    0.1688    0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8052   -1.7141   -0.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3115    0.0136   -2.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3312   -0.7711   -3.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1423   -1.7619   -2.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3767   -1.2800    0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5361   -1.4616    0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7150   -1.5029   -1.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2288    0.2330   -1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7488   -1.9331    0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8926    1.5237    0.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9811    0.8944    0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0156    1.3316    2.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6307   -0.6829    3.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8452    0.1543    1.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8894    2.5144    1.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9843    0.1618    2.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5644   -0.6633    2.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3180   -1.2818    1.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9824    2.0251   -0.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8304    1.8819    1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3183    2.6617    0.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7092    1.7493    1.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1400    0.0176    1.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6004    2.0154   -0.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7414    0.9853    0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1797    0.2731   -1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2494   -0.9821   -0.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  3 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25  2  1  0
 18  9  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  7 34  1  0
  9 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  0
 24 55  1  0
 25 56  1  0
 25 57  1  0
M  END


  Mrv0541 05061312212D          

 25 26  0  0  0  0            999 V2000
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    6.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    6.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    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    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    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
    7.1447    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  1  0  0  0  0
 11  1  1  0  0  0  0
 11  6  1  0  0  0  0
 12  2  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 13 11  2  0  0  0  0
 14 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19  3  1  0  0  0  0
 19  4  1  0  0  0  0
 19  9  1  0  0  0  0
 19 13  1  0  0  0  0
 20 10  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 12  1  0  0  0  0
 24 18  1  0  0  0  0
 25 14  1  0  0  0  0
 25 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041044

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(OC1OC(CO)C(O)C(O)C1O)\C=C\C1=C(C)CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H32O6/c1-11-6-5-9-19(3,4)13(11)8-7-12(2)24-18-17(23)16(22)15(21)14(10-20)25-18/h7-8,12,14-18,20-23H,5-6,9-10H2,1-4H3/b8-7+

> <INCHI_KEY>
JGUNLOSHGIQYCT-BQYQJAHWSA-N

> <FORMULA>
C19H32O6

> <MOLECULAR_WEIGHT>
356.4538

> <EXACT_MASS>
356.219888756

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
39.67949726585596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(hydroxymethyl)-6-{[(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-yl]oxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
1.2714629886666664

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.199918873584245

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210123184835483

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083681951535

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
95.23569999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hydroxymethyl)-6-{[(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041044
     RDKit          3D
5,7-Megastigmadien-9-ol glucoside
 57 58  0  0  0  0  0  0  0  0999 V2000
   -4.0752   -1.1234   -2.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2808   -0.4252   -1.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2335   -0.1267   -0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9276   -0.5273   -1.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7944   -0.3152   -0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5221   -0.7459   -1.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3419   -0.8434   -2.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    0.2488   -0.8011 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5599   -0.2238   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6862   -0.1421   -0.8413 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8027   -0.5504   -0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9850   -0.7593   -1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0583   -1.1631   -0.2209 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0632    0.5621    0.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3134    0.4757    1.4697 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9424    0.4610    1.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0625   -0.7412    2.5892 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6362    0.5635    1.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264    1.9099    1.0347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3314    0.5408    0.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7314   -0.3506    1.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    1.8547    0.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7468    0.8216    1.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7221    1.0199    0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6515   -0.0970   -0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6680   -2.1329   -2.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0432   -1.1950   -3.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4042   -0.5266   -3.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8509   -1.0391   -2.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7211    0.1688    0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8052   -1.7141   -0.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3115    0.0136   -2.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3312   -0.7711   -3.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1423   -1.7619   -2.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3767   -1.2800    0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5361   -1.4616    0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7150   -1.5029   -1.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2288    0.2330   -1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7488   -1.9331    0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8926    1.5237    0.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9811    0.8944    0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0156    1.3316    2.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6307   -0.6829    3.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8452    0.1543    1.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8894    2.5144    1.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9843    0.1618    2.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5644   -0.6633    2.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3180   -1.2818    1.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9824    2.0251   -0.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8304    1.8819    1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3183    2.6617    0.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7092    1.7493    1.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1400    0.0176    1.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6004    2.0154   -0.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7414    0.9853    0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1797    0.2731   -1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2494   -0.9821   -0.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  3 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25  2  1  0
 18  9  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  7 34  1  0
  9 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  0
 24 55  1  0
 25 56  1  0
 25 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       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  15.400   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.344  12.730   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.324  12.730   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003  13.090   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669  13.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669  15.400   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  16.170   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  15.400   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      13.337  13.860   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      12.003  16.170   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       9.336  17.710   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.668  16.170   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.668  13.090   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       9.336  13.090   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   12                                                            
CONECT    3   19                                                            
CONECT    4   19                                                            
CONECT    5    6    9                                                       
CONECT    6    5   11                                                       
CONECT    7    8   12                                                       
CONECT    8    7   13                                                       
CONECT    9    5   19                                                       
CONECT   10   14   20                                                       
CONECT   11    1    6   13                                                  
CONECT   12    2    7   24                                                  
CONECT   13    8   11   19                                                  
CONECT   14   10   15   25                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   17   22                                                  
CONECT   17   16   18   23                                                  
CONECT   18   17   24   25                                                  
CONECT   19    3    4    9   13                                             
CONECT   20   10                                                            
CONECT   21   15                                                            
CONECT   22   16                                                            
CONECT   23   17                                                            
CONECT   24   12   18                                                       
CONECT   25   14   18                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0041044
HETATM    1  C1  UNL     1      -4.075  -1.123  -2.567  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.281  -0.425  -1.246  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.233  -0.127  -0.480  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.928  -0.527  -1.028  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.794  -0.315  -0.420  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.522  -0.746  -1.024  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.342  -0.843  -2.521  1.00  0.00           C  
HETATM    8  O1  UNL     1       1.484   0.249  -0.801  1.00  0.00           O  
HETATM    9  C8  UNL     1       2.560  -0.224  -0.054  1.00  0.00           C  
HETATM   10  O2  UNL     1       3.686  -0.142  -0.841  1.00  0.00           O  
HETATM   11  C9  UNL     1       4.803  -0.550  -0.109  1.00  0.00           C  
HETATM   12  C10 UNL     1       5.985  -0.759  -1.009  1.00  0.00           C  
HETATM   13  O3  UNL     1       7.058  -1.163  -0.221  1.00  0.00           O  
HETATM   14  C11 UNL     1       5.063   0.562   0.909  1.00  0.00           C  
HETATM   15  O4  UNL     1       6.313   0.476   1.470  1.00  0.00           O  
HETATM   16  C12 UNL     1       3.942   0.461   1.930  1.00  0.00           C  
HETATM   17  O5  UNL     1       4.063  -0.741   2.589  1.00  0.00           O  
HETATM   18  C13 UNL     1       2.636   0.564   1.216  1.00  0.00           C  
HETATM   19  O6  UNL     1       2.326   1.910   1.035  1.00  0.00           O  
HETATM   20  C14 UNL     1      -3.331   0.541   0.806  1.00  0.00           C  
HETATM   21  C15 UNL     1      -2.731  -0.351   1.880  1.00  0.00           C  
HETATM   22  C16 UNL     1      -2.526   1.855   0.833  1.00  0.00           C  
HETATM   23  C17 UNL     1      -4.747   0.822   1.263  1.00  0.00           C  
HETATM   24  C18 UNL     1      -5.722   1.020   0.157  1.00  0.00           C  
HETATM   25  C19 UNL     1      -5.651  -0.097  -0.858  1.00  0.00           C  
HETATM   26  H1  UNL     1      -3.668  -2.133  -2.427  1.00  0.00           H  
HETATM   27  H2  UNL     1      -5.043  -1.195  -3.060  1.00  0.00           H  
HETATM   28  H3  UNL     1      -3.404  -0.527  -3.218  1.00  0.00           H  
HETATM   29  H4  UNL     1      -1.851  -1.039  -2.004  1.00  0.00           H  
HETATM   30  H5  UNL     1      -0.721   0.169   0.525  1.00  0.00           H  
HETATM   31  H6  UNL     1       0.805  -1.714  -0.562  1.00  0.00           H  
HETATM   32  H7  UNL     1      -0.312   0.014  -2.831  1.00  0.00           H  
HETATM   33  H8  UNL     1       1.331  -0.771  -3.044  1.00  0.00           H  
HETATM   34  H9  UNL     1      -0.142  -1.762  -2.853  1.00  0.00           H  
HETATM   35  H10 UNL     1       2.377  -1.280   0.176  1.00  0.00           H  
HETATM   36  H11 UNL     1       4.536  -1.462   0.463  1.00  0.00           H  
HETATM   37  H12 UNL     1       5.715  -1.503  -1.763  1.00  0.00           H  
HETATM   38  H13 UNL     1       6.229   0.233  -1.461  1.00  0.00           H  
HETATM   39  H14 UNL     1       6.749  -1.933   0.344  1.00  0.00           H  
HETATM   40  H15 UNL     1       4.893   1.524   0.361  1.00  0.00           H  
HETATM   41  H16 UNL     1       6.981   0.894   0.894  1.00  0.00           H  
HETATM   42  H17 UNL     1       4.016   1.332   2.629  1.00  0.00           H  
HETATM   43  H18 UNL     1       4.631  -0.683   3.420  1.00  0.00           H  
HETATM   44  H19 UNL     1       1.845   0.154   1.905  1.00  0.00           H  
HETATM   45  H20 UNL     1       2.889   2.514   1.562  1.00  0.00           H  
HETATM   46  H21 UNL     1      -1.984   0.162   2.490  1.00  0.00           H  
HETATM   47  H22 UNL     1      -3.564  -0.663   2.559  1.00  0.00           H  
HETATM   48  H23 UNL     1      -2.318  -1.282   1.394  1.00  0.00           H  
HETATM   49  H24 UNL     1      -1.982   2.025  -0.108  1.00  0.00           H  
HETATM   50  H25 UNL     1      -1.830   1.882   1.677  1.00  0.00           H  
HETATM   51  H26 UNL     1      -3.318   2.662   0.952  1.00  0.00           H  
HETATM   52  H27 UNL     1      -4.709   1.749   1.877  1.00  0.00           H  
HETATM   53  H28 UNL     1      -5.140   0.018   1.932  1.00  0.00           H  
HETATM   54  H29 UNL     1      -5.600   2.015  -0.300  1.00  0.00           H  
HETATM   55  H30 UNL     1      -6.741   0.985   0.595  1.00  0.00           H  
HETATM   56  H31 UNL     1      -6.180   0.273  -1.779  1.00  0.00           H  
HETATM   57  H32 UNL     1      -6.249  -0.982  -0.531  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    3   25
CONECT    3    4   20
CONECT    4    5    5   29
CONECT    5    6   30
CONECT    6    7    8   31
CONECT    7   32   33   34
CONECT    8    9
CONECT    9   10   18   35
CONECT   10   11
CONECT   11   12   14   36
CONECT   12   13   37   38
CONECT   13   39
CONECT   14   15   16   40
CONECT   15   41
CONECT   16   17   18   42
CONECT   17   43
CONECT   18   19   44
CONECT   19   45
CONECT   20   21   22   23
CONECT   21   46   47   48
CONECT   22   49   50   51
CONECT   23   24   52   53
CONECT   24   25   54   55
CONECT   25   56   57
END

HMDB0041044
     RDKit          3D
5,7-Megastigmadien-9-ol glucoside
 57 58  0  0  0  0  0  0  0  0999 V2000
   -4.0752   -1.1234   -2.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2808   -0.4252   -1.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2335   -0.1267   -0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9276   -0.5273   -1.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7944   -0.3152   -0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5221   -0.7459   -1.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3419   -0.8434   -2.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    0.2488   -0.8011 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5599   -0.2238   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6862   -0.1421   -0.8413 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8027   -0.5504   -0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9850   -0.7593   -1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0583   -1.1631   -0.2209 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0632    0.5621    0.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3134    0.4757    1.4697 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9424    0.4610    1.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0625   -0.7412    2.5892 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6362    0.5635    1.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264    1.9099    1.0347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3314    0.5408    0.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7314   -0.3506    1.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    1.8547    0.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7468    0.8216    1.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7221    1.0199    0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6515   -0.0970   -0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6680   -2.1329   -2.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0432   -1.1950   -3.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4042   -0.5266   -3.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8509   -1.0391   -2.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7211    0.1688    0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8052   -1.7141   -0.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3115    0.0136   -2.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3312   -0.7711   -3.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1423   -1.7619   -2.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3767   -1.2800    0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5361   -1.4616    0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7150   -1.5029   -1.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2288    0.2330   -1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7488   -1.9331    0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8926    1.5237    0.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9811    0.8944    0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0156    1.3316    2.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6307   -0.6829    3.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8452    0.1543    1.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8894    2.5144    1.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9843    0.1618    2.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5644   -0.6633    2.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3180   -1.2818    1.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9824    2.0251   -0.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8304    1.8819    1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3183    2.6617    0.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7092    1.7493    1.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1400    0.0176    1.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6004    2.0154   -0.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7414    0.9853    0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1797    0.2731   -1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2494   -0.9821   -0.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  3 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25  2  1  0
 18  9  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  7 34  1  0
  9 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  0
 24 55  1  0
 25 56  1  0
 25 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₃₂O₆

Average Molecular Weight

356.4538

Monoisotopic Molecular Weight

356.219888756

IUPAC Name

2-(hydroxymethyl)-6-{[(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-yl]oxy}oxane-3,4,5-triol

Traditional Name

2-(hydroxymethyl)-6-{[(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-yl]oxy}oxane-3,4,5-triol

CAS Registry Number

146610-77-7

SMILES

CC(OC1OC(CO)C(O)C(O)C1O)\C=C\C1=C(C)CCCC1(C)C

InChI Identifier

InChI=1S/C19H32O6/c1-11-6-5-9-19(3,4)13(11)8-7-12(2)24-18-17(23)16(22)15(21)14(10-20)25-18/h7-8,12,14-18,20-23H,5-6,9-10H2,1-4H3/b8-7+

InChI Key

JGUNLOSHGIQYCT-BQYQJAHWSA-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
Sesquiterpenoid
Megastigmane sesquiterpenoid
Cyclofarsesane sesquiterpenoid
Ionone derivative
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Oxane
Monosaccharide
Secondary alcohol
Polyol
Acetal
Oxacycle
Organoheterocyclic compound
Primary alcohol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

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	1.65 g/L	ALOGPS
logP	1.35	ALOGPS
logP	1.27	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	99.38 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	95.24 m³·mol⁻¹	ChemAxon
Polarizability	39.68 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	184.89	31661259
DarkChem	[M-H]-	182.387	31661259
DeepCCS	[M+H]+	190.65	30932474
DeepCCS	[M-H]-	188.292	30932474
DeepCCS	[M-2H]-	221.831	30932474
DeepCCS	[M+Na]+	197.059	30932474
AllCCS	[M+H]+	191.5	32859911
AllCCS	[M+H-H2O]+	188.8	32859911
AllCCS	[M+NH4]+	194.1	32859911
AllCCS	[M+Na]+	194.8	32859911
AllCCS	[M-H]-	186.8	32859911
AllCCS	[M+Na-2H]-	187.7	32859911
AllCCS	[M+HCOO]-	188.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5,7-Megastigmadien-9-ol glucoside	CC(OC1OC(CO)C(O)C(O)C1O)\C=C\C1=C(C)CCCC1(C)C	3324.1	Standard polar	33892256
5,7-Megastigmadien-9-ol glucoside	CC(OC1OC(CO)C(O)C(O)C1O)\C=C\C1=C(C)CCCC1(C)C	2531.1	Standard non polar	33892256
5,7-Megastigmadien-9-ol glucoside	CC(OC1OC(CO)C(O)C(O)C1O)\C=C\C1=C(C)CCCC1(C)C	2835.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5,7-Megastigmadien-9-ol glucoside,1TMS,isomer #1	CC1=C(/C=C/C(C)OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(C)(C)CCC1	2756.5	Semi standard non polar	33892256
5,7-Megastigmadien-9-ol glucoside,1TMS,isomer #2	CC1=C(/C=C/C(C)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(C)(C)CCC1	2739.0	Semi standard non polar	33892256
5,7-Megastigmadien-9-ol glucoside,1TMS,isomer #3	CC1=C(/C=C/C(C)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(C)(C)CCC1	2730.9	Semi standard non polar	33892256
5,7-Megastigmadien-9-ol glucoside,1TMS,isomer #4	CC1=C(/C=C/C(C)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(C)(C)CCC1	2732.2	Semi standard non polar	33892256
5,7-Megastigmadien-9-ol glucoside,2TMS,isomer #1	CC1=C(/C=C/C(C)OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(C)(C)CCC1	2760.7	Semi standard non polar	33892256
5,7-Megastigmadien-9-ol glucoside,2TMS,isomer #2	CC1=C(/C=C/C(C)OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(C)(C)CCC1	2758.8	Semi standard non polar	33892256
5,7-Megastigmadien-9-ol glucoside,2TMS,isomer #3	CC1=C(/C=C/C(C)OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(C)(C)CCC1	2752.9	Semi standard non polar	33892256
5,7-Megastigmadien-9-ol glucoside,2TMS,isomer #4	CC1=C(/C=C/C(C)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(C)(C)CCC1	2737.7	Semi standard non polar	33892256
5,7-Megastigmadien-9-ol glucoside,2TMS,isomer #5	CC1=C(/C=C/C(C)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(C)(C)CCC1	2738.4	Semi standard non polar	33892256
5,7-Megastigmadien-9-ol glucoside,2TMS,isomer #6	CC1=C(/C=C/C(C)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(C)(C)CCC1	2745.7	Semi standard non polar	33892256
5,7-Megastigmadien-9-ol glucoside,3TMS,isomer #1	CC1=C(/C=C/C(C)OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(C)(C)CCC1	2738.0	Semi standard non polar	33892256
5,7-Megastigmadien-9-ol glucoside,3TMS,isomer #2	CC1=C(/C=C/C(C)OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(C)(C)CCC1	2748.8	Semi standard non polar	33892256
5,7-Megastigmadien-9-ol glucoside,3TMS,isomer #3	CC1=C(/C=C/C(C)OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(C)(C)CCC1	2731.1	Semi standard non polar	33892256
5,7-Megastigmadien-9-ol glucoside,3TMS,isomer #4	CC1=C(/C=C/C(C)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(C)(C)CCC1	2700.2	Semi standard non polar	33892256
5,7-Megastigmadien-9-ol glucoside,4TMS,isomer #1	CC1=C(/C=C/C(C)OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(C)(C)CCC1	2677.9	Semi standard non polar	33892256
5,7-Megastigmadien-9-ol glucoside,1TBDMS,isomer #1	CC1=C(/C=C/C(C)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(C)(C)CCC1	3005.9	Semi standard non polar	33892256
5,7-Megastigmadien-9-ol glucoside,1TBDMS,isomer #2	CC1=C(/C=C/C(C)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(C)(C)CCC1	2993.8	Semi standard non polar	33892256
5,7-Megastigmadien-9-ol glucoside,1TBDMS,isomer #3	CC1=C(/C=C/C(C)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(C)(C)CCC1	2978.9	Semi standard non polar	33892256
5,7-Megastigmadien-9-ol glucoside,1TBDMS,isomer #4	CC1=C(/C=C/C(C)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(C)(C)CCC1	2987.6	Semi standard non polar	33892256
5,7-Megastigmadien-9-ol glucoside,2TBDMS,isomer #1	CC1=C(/C=C/C(C)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(C)(C)CCC1	3232.7	Semi standard non polar	33892256
5,7-Megastigmadien-9-ol glucoside,2TBDMS,isomer #2	CC1=C(/C=C/C(C)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(C)(C)CCC1	3227.9	Semi standard non polar	33892256
5,7-Megastigmadien-9-ol glucoside,2TBDMS,isomer #3	CC1=C(/C=C/C(C)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(C)(C)CCC1	3221.1	Semi standard non polar	33892256
5,7-Megastigmadien-9-ol glucoside,2TBDMS,isomer #4	CC1=C(/C=C/C(C)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(C)(C)CCC1	3211.3	Semi standard non polar	33892256
5,7-Megastigmadien-9-ol glucoside,2TBDMS,isomer #5	CC1=C(/C=C/C(C)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(C)(C)CCC1	3210.9	Semi standard non polar	33892256
5,7-Megastigmadien-9-ol glucoside,2TBDMS,isomer #6	CC1=C(/C=C/C(C)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(C)(C)CCC1	3214.2	Semi standard non polar	33892256
5,7-Megastigmadien-9-ol glucoside,3TBDMS,isomer #1	CC1=C(/C=C/C(C)OC2OC(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)C2O)C(C)(C)CCC1	3441.0	Semi standard non polar	33892256
5,7-Megastigmadien-9-ol glucoside,3TBDMS,isomer #2	CC1=C(/C=C/C(C)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(C)(C)CCC1	3452.1	Semi standard non polar	33892256
5,7-Megastigmadien-9-ol glucoside,3TBDMS,isomer #3	CC1=C(/C=C/C(C)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(C)(C)CCC1	3430.9	Semi standard non polar	33892256
5,7-Megastigmadien-9-ol glucoside,3TBDMS,isomer #4	CC1=C(/C=C/C(C)OC2OC(CO)C(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(C)(C)CCC1	3414.3	Semi standard non polar	33892256
5,7-Megastigmadien-9-ol glucoside,4TBDMS,isomer #1	CC1=C(/C=C/C(C)OC2OC(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)C2O[Si](C)(C)C(C)(C)C)C(C)(C)CCC1	3631.3	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 - 5,7-Megastigmadien-9-ol glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-002r-9735000000-5f0747bbc8210b405ca4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-Megastigmadien-9-ol glucoside GC-MS (4 TMS) - 70eV, Positive	splash10-0059-2511129000-67bc68465a278122f7d0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-Megastigmadien-9-ol glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-Megastigmadien-9-ol 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 - 5,7-Megastigmadien-9-ol glucoside 10V, Positive-QTOF	splash10-054t-1905000000-727a4e50acb431020ea9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Megastigmadien-9-ol glucoside 20V, Positive-QTOF	splash10-002b-2900000000-52466ed5e2d36346f5d9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Megastigmadien-9-ol glucoside 40V, Positive-QTOF	splash10-002s-4900000000-12a1ad75132d4bb0ff4e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Megastigmadien-9-ol glucoside 10V, Negative-QTOF	splash10-0a4l-0908000000-656c2eaabba530971ddd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Megastigmadien-9-ol glucoside 20V, Negative-QTOF	splash10-0006-1901000000-d4b273220727ccf23337	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Megastigmadien-9-ol glucoside 40V, Negative-QTOF	splash10-002f-3900000000-726e042243c6ff8e565b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Megastigmadien-9-ol glucoside 10V, Positive-QTOF	splash10-004r-0901000000-bc831d524d5b0bdb6aad	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Megastigmadien-9-ol glucoside 20V, Positive-QTOF	splash10-000i-1900000000-0619ba34eef67cb936e5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Megastigmadien-9-ol glucoside 40V, Positive-QTOF	splash10-0a4i-4940000000-3940f39fc8f45c685261	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Megastigmadien-9-ol glucoside 10V, Negative-QTOF	splash10-0a4l-0809000000-1c4615d4db1fcd68abb7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Megastigmadien-9-ol glucoside 20V, Negative-QTOF	splash10-0a4i-9688000000-2dfc3b285fe8a34ca3dc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Megastigmadien-9-ol glucoside 40V, Negative-QTOF	splash10-052f-8910000000-4791d4845bcb9efae9e1	2021-09-23	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

FDB020917

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

131753017

PDB ID

Not Available

ChEBI ID

172583

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 5,7-Megastigmadien-9-ol glucoside (HMDB0041044)

MOL for HMDB0041044 (5,7-Megastigmadien-9-ol glucoside)

3D MOL for HMDB0041044 (5,7-Megastigmadien-9-ol glucoside)

3D SDF for HMDB0041044 (5,7-Megastigmadien-9-ol glucoside)

3D-SDF for HMDB0041044 (5,7-Megastigmadien-9-ol glucoside)

PDB for HMDB0041044 (5,7-Megastigmadien-9-ol glucoside)

3D PDB for HMDB0041044 (5,7-Megastigmadien-9-ol glucoside)

SMILES for HMDB0041044 (5,7-Megastigmadien-9-ol glucoside)

INCHI for HMDB0041044 (5,7-Megastigmadien-9-ol glucoside)

Structure for HMDB0041044 (5,7-Megastigmadien-9-ol glucoside)

3D Structure for HMDB0041044 (5,7-Megastigmadien-9-ol glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra