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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:52:12 UTC

Update Date

2022-03-07 02:53:29 UTC

HMDB ID

HMDB0032841

Secondary Accession Numbers

HMDB32841

Metabolite Identification

Common Name

5-Megastigmen-7-yne-3,9-diol 9-glucoside

Description

5-Megastigmen-7-yne-3,9-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 5-Megastigmen-7-yne-3,9-diol 9-glucoside.

Structure

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


  Mrv0541 05061306452D          

 26 27  0  0  0  0            999 V2000
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303    7.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303    7.2320    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
    1.4289    6.6000    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    6.1875    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
    0.7145    5.3625    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
   -0.7145    5.3625    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
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6000    0.0000 C   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
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  3  0  0  0  0
 10  1  1  0  0  0  0
 10  7  1  0  0  0  0
 11  2  1  0  0  0  0
 11  5  1  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  6  1  0  0  0  0
 13 10  2  0  0  0  0
 14  9  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  8  1  0  0  0  0
 19 13  1  0  0  0  0
 20  9  1  0  0  0  0
 21 12  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 11  1  0  0  0  0
 25 18  1  0  0  0  0
 26 14  1  0  0  0  0
 26 18  1  0  0  0  0
M  END

HMDB0032841
     RDKit          3D
5-Megastigmen-7-yne-3,9-diol 9-glucoside
 56 57  0  0  0  0  0  0  0  0999 V2000
    1.9404    0.9247    2.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1356    0.5269    1.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9773    0.1710   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6603    0.1692   -0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5400    0.1474   -1.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8073    0.0960   -1.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6573   -0.4490   -3.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5954   -0.7309   -0.8384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7230   -0.0875   -0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8823   -0.7021   -0.8459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9836    0.0749   -0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2057   -0.3990   -1.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2887    0.4240   -0.9389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2255    0.0456    0.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2040   -1.2799    1.3595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9815    0.7006    1.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0955    0.8261    2.9474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8158   -0.1825    1.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6379    0.1883    1.7954 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1357   -0.2331   -0.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7666    1.0010   -1.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6993   -1.1510   -1.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1030   -0.9613    0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5473   -0.0901    1.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2708   -0.9099    2.0721 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4452    0.5629    1.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4764   -0.0116    2.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2214    1.5710    2.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1939    1.3904    1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2136    1.1204   -1.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2940   -1.4864   -3.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5674   -0.3000   -3.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1473    0.1615   -3.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7740    0.9728   -0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7601    1.1319   -0.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4747   -1.4165   -0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0212   -0.4376   -2.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1236   -0.0932   -1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1431    0.5729    1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8832   -1.8836    0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8570    1.6721    1.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0324    1.1277    3.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0654   -1.2589    1.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7070    1.0691    2.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4651    0.7159   -2.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3097    1.6148   -0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9599    1.6131   -1.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4700   -2.1554   -1.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3617   -1.1690   -2.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7054   -0.7626   -2.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5254   -1.8188    0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0001   -1.3094   -0.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3009    0.6375    0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6740   -1.6837    1.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6797    1.6428    2.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3079    0.0903    2.9316 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  3  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
 24 26  1  0
 26  2  1  0
 18  9  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  7 33  1  0
  9 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 21 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 25 54  1  0
 26 55  1  0
 26 56  1  0
M  END


  Mrv0541 05061306452D          

 26 27  0  0  0  0            999 V2000
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303    7.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303    7.2320    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
    1.4289    6.6000    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    6.1875    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
    0.7145    5.3625    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
   -0.7145    5.3625    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
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6000    0.0000 C   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
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  3  0  0  0  0
 10  1  1  0  0  0  0
 10  7  1  0  0  0  0
 11  2  1  0  0  0  0
 11  5  1  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  6  1  0  0  0  0
 13 10  2  0  0  0  0
 14  9  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  8  1  0  0  0  0
 19 13  1  0  0  0  0
 20  9  1  0  0  0  0
 21 12  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 11  1  0  0  0  0
 25 18  1  0  0  0  0
 26 14  1  0  0  0  0
 26 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032841

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(OC1OC(CO)C(O)C(O)C1O)C#CC1=C(C)CC(O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H30O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h11-12,14-18,20-24H,7-9H2,1-4H3

> <INCHI_KEY>
NVFMDEVKKYQMLD-UHFFFAOYSA-N

> <FORMULA>
C19H30O7

> <MOLECULAR_WEIGHT>
370.4373

> <EXACT_MASS>
370.199153314

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
39.77275298020841

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.28

> <JCHEM_LOGP>
-0.16862721700000013

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.199487216384192

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.2090093192808

> <JCHEM_PKA_STRONGEST_BASIC>
-1.165969860452369

> <JCHEM_POLAR_SURFACE_AREA>
119.61000000000001

> <JCHEM_REFRACTIVITY>
95.14999999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.30e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032841
     RDKit          3D
5-Megastigmen-7-yne-3,9-diol 9-glucoside
 56 57  0  0  0  0  0  0  0  0999 V2000
    1.9404    0.9247    2.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1356    0.5269    1.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9773    0.1710   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6603    0.1692   -0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5400    0.1474   -1.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8073    0.0960   -1.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6573   -0.4490   -3.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5954   -0.7309   -0.8384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7230   -0.0875   -0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8823   -0.7021   -0.8459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9836    0.0749   -0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2057   -0.3990   -1.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2887    0.4240   -0.9389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2255    0.0456    0.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2040   -1.2799    1.3595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9815    0.7006    1.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0955    0.8261    2.9474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8158   -0.1825    1.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6379    0.1883    1.7954 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1357   -0.2331   -0.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7666    1.0010   -1.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6993   -1.1510   -1.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1030   -0.9613    0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5473   -0.0901    1.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2708   -0.9099    2.0721 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4452    0.5629    1.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4764   -0.0116    2.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2214    1.5710    2.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1939    1.3904    1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2136    1.1204   -1.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2940   -1.4864   -3.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5674   -0.3000   -3.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1473    0.1615   -3.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7740    0.9728   -0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7601    1.1319   -0.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4747   -1.4165   -0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0212   -0.4376   -2.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1236   -0.0932   -1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1431    0.5729    1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8832   -1.8836    0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8570    1.6721    1.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0324    1.1277    3.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0654   -1.2589    1.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7070    1.0691    2.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4651    0.7159   -2.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3097    1.6148   -0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9599    1.6131   -1.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4700   -2.1554   -1.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3617   -1.1690   -2.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7054   -0.7626   -2.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5254   -1.8188    0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0001   -1.3094   -0.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3009    0.6375    0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6740   -1.6837    1.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6797    1.6428    2.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3079    0.0903    2.9316 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  3  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
 24 26  1  0
 26  2  1  0
 18  9  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  7 33  1  0
  9 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 21 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 25 54  1  0
 26 55  1  0
 26 56  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.990  13.500   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.990  13.500   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  12.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669  15.400   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  10.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  10.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336  16.170   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  17.710   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002  18.480   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  17.710   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  16.170   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000  12.320   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      12.003  16.170   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      10.669  18.480   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       8.002  20.020   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.335  18.480   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.335  15.400   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       8.002  15.400   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   11                                                            
CONECT    3   19                                                            
CONECT    4   19                                                            
CONECT    5    6   11                                                       
CONECT    6    5   13                                                       
CONECT    7   10   12                                                       
CONECT    8   12   19                                                       
CONECT    9   14   20                                                       
CONECT   10    1    7   13                                                  
CONECT   11    2    5   25                                                  
CONECT   12    7    8   21                                                  
CONECT   13    6   10   19                                                  
CONECT   14    9   15   26                                                  
CONECT   15   14   16   22                                                  
CONECT   16   15   17   23                                                  
CONECT   17   16   18   24                                                  
CONECT   18   17   25   26                                                  
CONECT   19    3    4    8   13                                             
CONECT   20    9                                                            
CONECT   21   12                                                            
CONECT   22   15                                                            
CONECT   23   16                                                            
CONECT   24   17                                                            
CONECT   25   11   18                                                       
CONECT   26   14   18                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0032841
HETATM    1  C1  UNL     1       1.940   0.925   2.075  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.136   0.527   1.256  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.977   0.171  -0.003  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.660   0.169  -0.573  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.540   0.147  -1.051  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.807   0.096  -1.630  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.657  -0.449  -3.036  1.00  0.00           C  
HETATM    8  O1  UNL     1      -1.595  -0.731  -0.838  1.00  0.00           O  
HETATM    9  C8  UNL     1      -2.723  -0.088  -0.345  1.00  0.00           C  
HETATM   10  O2  UNL     1      -3.882  -0.702  -0.846  1.00  0.00           O  
HETATM   11  C9  UNL     1      -4.984   0.075  -0.550  1.00  0.00           C  
HETATM   12  C10 UNL     1      -6.206  -0.399  -1.276  1.00  0.00           C  
HETATM   13  O3  UNL     1      -7.289   0.424  -0.939  1.00  0.00           O  
HETATM   14  C11 UNL     1      -5.225   0.046   0.960  1.00  0.00           C  
HETATM   15  O4  UNL     1      -5.204  -1.280   1.359  1.00  0.00           O  
HETATM   16  C12 UNL     1      -3.981   0.701   1.574  1.00  0.00           C  
HETATM   17  O5  UNL     1      -4.096   0.826   2.947  1.00  0.00           O  
HETATM   18  C13 UNL     1      -2.816  -0.183   1.167  1.00  0.00           C  
HETATM   19  O6  UNL     1      -1.638   0.188   1.795  1.00  0.00           O  
HETATM   20  C14 UNL     1       4.136  -0.233  -0.858  1.00  0.00           C  
HETATM   21  C15 UNL     1       4.767   1.001  -1.442  1.00  0.00           C  
HETATM   22  C16 UNL     1       3.699  -1.151  -1.954  1.00  0.00           C  
HETATM   23  C17 UNL     1       5.103  -0.961   0.050  1.00  0.00           C  
HETATM   24  C18 UNL     1       5.547  -0.090   1.179  1.00  0.00           C  
HETATM   25  O7  UNL     1       6.271  -0.910   2.072  1.00  0.00           O  
HETATM   26  C19 UNL     1       4.445   0.563   1.937  1.00  0.00           C  
HETATM   27  H1  UNL     1       1.476  -0.012   2.453  1.00  0.00           H  
HETATM   28  H2  UNL     1       2.221   1.571   2.922  1.00  0.00           H  
HETATM   29  H3  UNL     1       1.194   1.390   1.399  1.00  0.00           H  
HETATM   30  H4  UNL     1      -1.214   1.120  -1.730  1.00  0.00           H  
HETATM   31  H5  UNL     1      -0.294  -1.486  -3.023  1.00  0.00           H  
HETATM   32  H6  UNL     1      -1.567  -0.300  -3.650  1.00  0.00           H  
HETATM   33  H7  UNL     1       0.147   0.161  -3.530  1.00  0.00           H  
HETATM   34  H8  UNL     1      -2.774   0.973  -0.683  1.00  0.00           H  
HETATM   35  H9  UNL     1      -4.760   1.132  -0.813  1.00  0.00           H  
HETATM   36  H10 UNL     1      -6.475  -1.416  -0.912  1.00  0.00           H  
HETATM   37  H11 UNL     1      -6.021  -0.438  -2.350  1.00  0.00           H  
HETATM   38  H12 UNL     1      -8.124  -0.093  -1.041  1.00  0.00           H  
HETATM   39  H13 UNL     1      -6.143   0.573   1.226  1.00  0.00           H  
HETATM   40  H14 UNL     1      -4.883  -1.884   0.650  1.00  0.00           H  
HETATM   41  H15 UNL     1      -3.857   1.672   1.055  1.00  0.00           H  
HETATM   42  H16 UNL     1      -5.032   1.128   3.128  1.00  0.00           H  
HETATM   43  H17 UNL     1      -3.065  -1.259   1.396  1.00  0.00           H  
HETATM   44  H18 UNL     1      -1.707   1.069   2.244  1.00  0.00           H  
HETATM   45  H19 UNL     1       5.465   0.716  -2.245  1.00  0.00           H  
HETATM   46  H20 UNL     1       5.310   1.615  -0.702  1.00  0.00           H  
HETATM   47  H21 UNL     1       3.960   1.613  -1.895  1.00  0.00           H  
HETATM   48  H22 UNL     1       3.470  -2.155  -1.535  1.00  0.00           H  
HETATM   49  H23 UNL     1       4.362  -1.169  -2.820  1.00  0.00           H  
HETATM   50  H24 UNL     1       2.705  -0.763  -2.323  1.00  0.00           H  
HETATM   51  H25 UNL     1       4.525  -1.819   0.492  1.00  0.00           H  
HETATM   52  H26 UNL     1       6.000  -1.309  -0.492  1.00  0.00           H  
HETATM   53  H27 UNL     1       6.301   0.637   0.789  1.00  0.00           H  
HETATM   54  H28 UNL     1       6.674  -1.684   1.606  1.00  0.00           H  
HETATM   55  H29 UNL     1       4.680   1.643   2.142  1.00  0.00           H  
HETATM   56  H30 UNL     1       4.308   0.090   2.932  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    3   26
CONECT    3    4   20
CONECT    4    5    5    5
CONECT    5    6
CONECT    6    7    8   30
CONECT    7   31   32   33
CONECT    8    9
CONECT    9   10   18   34
CONECT   10   11
CONECT   11   12   14   35
CONECT   12   13   36   37
CONECT   13   38
CONECT   14   15   16   39
CONECT   15   40
CONECT   16   17   18   41
CONECT   17   42
CONECT   18   19   43
CONECT   19   44
CONECT   20   21   22   23
CONECT   21   45   46   47
CONECT   22   48   49   50
CONECT   23   24   51   52
CONECT   24   25   26   53
CONECT   25   54
CONECT   26   55   56
END

HMDB0032841
     RDKit          3D
5-Megastigmen-7-yne-3,9-diol 9-glucoside
 56 57  0  0  0  0  0  0  0  0999 V2000
    1.9404    0.9247    2.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1356    0.5269    1.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9773    0.1710   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6603    0.1692   -0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5400    0.1474   -1.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8073    0.0960   -1.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6573   -0.4490   -3.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5954   -0.7309   -0.8384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7230   -0.0875   -0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8823   -0.7021   -0.8459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9836    0.0749   -0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2057   -0.3990   -1.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2887    0.4240   -0.9389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2255    0.0456    0.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2040   -1.2799    1.3595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9815    0.7006    1.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0955    0.8261    2.9474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8158   -0.1825    1.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6379    0.1883    1.7954 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1357   -0.2331   -0.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7666    1.0010   -1.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6993   -1.1510   -1.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1030   -0.9613    0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5473   -0.0901    1.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2708   -0.9099    2.0721 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4452    0.5629    1.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4764   -0.0116    2.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2214    1.5710    2.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1939    1.3904    1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2136    1.1204   -1.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2940   -1.4864   -3.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5674   -0.3000   -3.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1473    0.1615   -3.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7740    0.9728   -0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7601    1.1319   -0.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4747   -1.4165   -0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0212   -0.4376   -2.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1236   -0.0932   -1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1431    0.5729    1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8832   -1.8836    0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8570    1.6721    1.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0324    1.1277    3.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0654   -1.2589    1.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7070    1.0691    2.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4651    0.7159   -2.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3097    1.6148   -0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9599    1.6131   -1.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4700   -2.1554   -1.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3617   -1.1690   -2.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7054   -0.7626   -2.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5254   -1.8188    0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0001   -1.3094   -0.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3009    0.6375    0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6740   -1.6837    1.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6797    1.6428    2.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3079    0.0903    2.9316 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  3  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
 24 26  1  0
 26  2  1  0
 18  9  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  7 33  1  0
  9 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 21 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 25 54  1  0
 26 55  1  0
 26 56  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₃₀O₇

Average Molecular Weight

370.4373

Monoisotopic Molecular Weight

370.199153314

IUPAC Name

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

Traditional Name

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

CAS Registry Number

62512-26-9

SMILES

CC(OC1OC(CO)C(O)C(O)C1O)C#CC1=C(C)CC(O)CC1(C)C

InChI Identifier

InChI=1S/C19H30O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h11-12,14-18,20-24H,7-9H2,1-4H3

InChI Key

NVFMDEVKKYQMLD-UHFFFAOYSA-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
Monosaccharide
Oxane
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0032841)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032841)

Source

Endogenous

Endogenous (HMDB: HMDB0032841)

Animal

Animal (HMDB: HMDB0032841)

Exogenous

Food

Food (HMDB: HMDB0032841)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Exogenous (HMDB: HMDB0032841)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0032841)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0032841)

Lipid metabolism pathway (HMDB: HMDB0032841)

Cellular process

Cell signaling (HMDB: HMDB0032841)

Biochemical process

Lipid transport (HMDB: HMDB0032841)

Role

Biological role

Energy source (HMDB: HMDB0032841)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032841)

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	0.43 g/L	ALOGPS
logP	-0.28	ALOGPS
logP	-0.17	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	119.61 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	95.15 m³·mol⁻¹	ChemAxon
Polarizability	39.77 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]+	187.856	31661259
DarkChem	[M-H]-	184.305	31661259
DeepCCS	[M+H]+	189.696	30932474
DeepCCS	[M-H]-	187.338	30932474
DeepCCS	[M-2H]-	221.164	30932474
DeepCCS	[M+Na]+	196.392	30932474
AllCCS	[M+H]+	193.6	32859911
AllCCS	[M+H-H2O]+	191.0	32859911
AllCCS	[M+NH4]+	196.1	32859911
AllCCS	[M+Na]+	196.8	32859911
AllCCS	[M-H]-	188.7	32859911
AllCCS	[M+Na-2H]-	189.6	32859911
AllCCS	[M+HCOO]-	190.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Megastigmen-7-yne-3,9-diol 9-glucoside	CC(OC1OC(CO)C(O)C(O)C1O)C#CC1=C(C)CC(O)CC1(C)C	4220.1	Standard polar	33892256
5-Megastigmen-7-yne-3,9-diol 9-glucoside	CC(OC1OC(CO)C(O)C(O)C1O)C#CC1=C(C)CC(O)CC1(C)C	2770.5	Standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 9-glucoside	CC(OC1OC(CO)C(O)C(O)C1O)C#CC1=C(C)CC(O)CC1(C)C	2914.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Megastigmen-7-yne-3,9-diol 9-glucoside,1TMS,isomer #1	CC1=C(C#CC(C)OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(C)(C)CC(O)C1	2873.5	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 9-glucoside,1TMS,isomer #2	CC1=C(C#CC(C)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(C)(C)CC(O)C1	2836.8	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 9-glucoside,1TMS,isomer #3	CC1=C(C#CC(C)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(C)(C)CC(O)C1	2824.0	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 9-glucoside,1TMS,isomer #4	CC1=C(C#CC(C)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(C)(C)CC(O)C1	2839.6	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 9-glucoside,1TMS,isomer #5	CC1=C(C#CC(C)OC2OC(CO)C(O)C(O)C2O)C(C)(C)CC(O[Si](C)(C)C)C1	2822.0	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 9-glucoside,2TMS,isomer #1	CC1=C(C#CC(C)OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(C)(C)CC(O)C1	2820.2	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 9-glucoside,2TMS,isomer #10	CC1=C(C#CC(C)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(C)(C)CC(O[Si](C)(C)C)C1	2735.9	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 9-glucoside,2TMS,isomer #2	CC1=C(C#CC(C)OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(C)(C)CC(O)C1	2807.8	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 9-glucoside,2TMS,isomer #3	CC1=C(C#CC(C)OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(C)(C)CC(O)C1	2815.6	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 9-glucoside,2TMS,isomer #4	CC1=C(C#CC(C)OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(C)(C)CC(O[Si](C)(C)C)C1	2755.6	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 9-glucoside,2TMS,isomer #5	CC1=C(C#CC(C)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(C)(C)CC(O)C1	2805.0	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 9-glucoside,2TMS,isomer #6	CC1=C(C#CC(C)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(C)(C)CC(O)C1	2807.0	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 9-glucoside,2TMS,isomer #7	CC1=C(C#CC(C)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(C)(C)CC(O[Si](C)(C)C)C1	2747.3	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 9-glucoside,2TMS,isomer #8	CC1=C(C#CC(C)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(C)(C)CC(O)C1	2808.1	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 9-glucoside,2TMS,isomer #9	CC1=C(C#CC(C)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(C)(C)CC(O[Si](C)(C)C)C1	2717.1	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 9-glucoside,3TMS,isomer #1	CC1=C(C#CC(C)OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(C)(C)CC(O)C1	2787.6	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 9-glucoside,3TMS,isomer #10	CC1=C(C#CC(C)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(C)(C)CC(O[Si](C)(C)C)C1	2696.4	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 9-glucoside,3TMS,isomer #2	CC1=C(C#CC(C)OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(C)(C)CC(O)C1	2780.6	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 9-glucoside,3TMS,isomer #3	CC1=C(C#CC(C)OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(C)(C)CC(O[Si](C)(C)C)C1	2714.4	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 9-glucoside,3TMS,isomer #4	CC1=C(C#CC(C)OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(C)(C)CC(O)C1	2780.8	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 9-glucoside,3TMS,isomer #5	CC1=C(C#CC(C)OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(C)(C)CC(O[Si](C)(C)C)C1	2698.9	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 9-glucoside,3TMS,isomer #6	CC1=C(C#CC(C)OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(C)(C)CC(O[Si](C)(C)C)C1	2706.0	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 9-glucoside,3TMS,isomer #7	CC1=C(C#CC(C)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(C)(C)CC(O)C1	2793.0	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 9-glucoside,3TMS,isomer #8	CC1=C(C#CC(C)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(C)(C)CC(O[Si](C)(C)C)C1	2704.4	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 9-glucoside,3TMS,isomer #9	CC1=C(C#CC(C)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(C)(C)CC(O[Si](C)(C)C)C1	2713.2	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 9-glucoside,4TMS,isomer #1	CC1=C(C#CC(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)CC(O)C1	2763.5	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 9-glucoside,4TMS,isomer #2	CC1=C(C#CC(C)OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(C)(C)CC(O[Si](C)(C)C)C1	2691.4	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 9-glucoside,4TMS,isomer #3	CC1=C(C#CC(C)OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(C)(C)CC(O[Si](C)(C)C)C1	2695.6	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 9-glucoside,4TMS,isomer #4	CC1=C(C#CC(C)OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(C)(C)CC(O[Si](C)(C)C)C1	2685.1	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 9-glucoside,4TMS,isomer #5	CC1=C(C#CC(C)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(C)(C)CC(O[Si](C)(C)C)C1	2670.1	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 9-glucoside,5TMS,isomer #1	CC1=C(C#CC(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)CC(O[Si](C)(C)C)C1	2682.8	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 9-glucoside,1TBDMS,isomer #1	CC1=C(C#CC(C)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(C)(C)CC(O)C1	3096.6	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 9-glucoside,1TBDMS,isomer #2	CC1=C(C#CC(C)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(C)(C)CC(O)C1	3073.4	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 9-glucoside,1TBDMS,isomer #3	CC1=C(C#CC(C)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(C)(C)CC(O)C1	3050.5	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 9-glucoside,1TBDMS,isomer #4	CC1=C(C#CC(C)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(C)(C)CC(O)C1	3075.1	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 9-glucoside,1TBDMS,isomer #5	CC1=C(C#CC(C)OC2OC(CO)C(O)C(O)C2O)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)C1	3043.9	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 9-glucoside,2TBDMS,isomer #1	CC1=C(C#CC(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)CC(O)C1	3290.5	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 9-glucoside,2TBDMS,isomer #10	CC1=C(C#CC(C)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)C1	3199.8	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 9-glucoside,2TBDMS,isomer #2	CC1=C(C#CC(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)CC(O)C1	3273.7	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 9-glucoside,2TBDMS,isomer #3	CC1=C(C#CC(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)CC(O)C1	3284.4	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 9-glucoside,2TBDMS,isomer #4	CC1=C(C#CC(C)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)C1	3212.1	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 9-glucoside,2TBDMS,isomer #5	CC1=C(C#CC(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)CC(O)C1	3270.5	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 9-glucoside,2TBDMS,isomer #6	CC1=C(C#CC(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)CC(O)C1	3277.8	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 9-glucoside,2TBDMS,isomer #7	CC1=C(C#CC(C)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)C1	3214.0	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 9-glucoside,2TBDMS,isomer #8	CC1=C(C#CC(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)CC(O)C1	3273.3	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 9-glucoside,2TBDMS,isomer #9	CC1=C(C#CC(C)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)C1	3180.0	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 9-glucoside,3TBDMS,isomer #1	CC1=C(C#CC(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)CC(O)C1	3500.3	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 9-glucoside,3TBDMS,isomer #10	CC1=C(C#CC(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)CC(O[Si](C)(C)C(C)(C)C)C1	3386.3	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 9-glucoside,3TBDMS,isomer #2	CC1=C(C#CC(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)CC(O)C1	3497.6	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 9-glucoside,3TBDMS,isomer #3	CC1=C(C#CC(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)CC(O[Si](C)(C)C(C)(C)C)C1	3400.4	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 9-glucoside,3TBDMS,isomer #4	CC1=C(C#CC(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)CC(O)C1	3491.1	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 9-glucoside,3TBDMS,isomer #5	CC1=C(C#CC(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)CC(O[Si](C)(C)C(C)(C)C)C1	3387.0	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 9-glucoside,3TBDMS,isomer #6	CC1=C(C#CC(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)CC(O[Si](C)(C)C(C)(C)C)C1	3389.2	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 9-glucoside,3TBDMS,isomer #7	CC1=C(C#CC(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)CC(O)C1	3485.5	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 9-glucoside,3TBDMS,isomer #8	CC1=C(C#CC(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)CC(O[Si](C)(C)C(C)(C)C)C1	3387.6	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 9-glucoside,3TBDMS,isomer #9	CC1=C(C#CC(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)CC(O[Si](C)(C)C(C)(C)C)C1	3401.6	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 9-glucoside,4TBDMS,isomer #1	CC1=C(C#CC(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)CC(O)C1	3707.6	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 9-glucoside,4TBDMS,isomer #2	CC1=C(C#CC(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)CC(O[Si](C)(C)C(C)(C)C)C1	3593.9	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 9-glucoside,4TBDMS,isomer #3	CC1=C(C#CC(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)CC(O[Si](C)(C)C(C)(C)C)C1	3601.3	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 9-glucoside,4TBDMS,isomer #4	CC1=C(C#CC(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)CC(O[Si](C)(C)C(C)(C)C)C1	3586.3	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 9-glucoside,4TBDMS,isomer #5	CC1=C(C#CC(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)CC(O[Si](C)(C)C(C)(C)C)C1	3588.4	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-Megastigmen-7-yne-3,9-diol 9-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pi9-6529000000-ec52c9751bb4632326ce	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Megastigmen-7-yne-3,9-diol 9-glucoside GC-MS (4 TMS) - 70eV, Positive	splash10-0006-2200129000-abb70b286baa7ebe6526	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Megastigmen-7-yne-3,9-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 - 5-Megastigmen-7-yne-3,9-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 - 5-Megastigmen-7-yne-3,9-diol 9-glucoside 10V, Positive-QTOF	splash10-0kfx-0948000000-da8f9899c12946265a9f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Megastigmen-7-yne-3,9-diol 9-glucoside 20V, Positive-QTOF	splash10-0006-1910000000-e57c0891279ff4a6169c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Megastigmen-7-yne-3,9-diol 9-glucoside 40V, Positive-QTOF	splash10-0006-2910000000-59fcae1bbbedbdc2aa51	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Megastigmen-7-yne-3,9-diol 9-glucoside 10V, Negative-QTOF	splash10-0670-1849000000-3398b8615cf52b2fa5fd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Megastigmen-7-yne-3,9-diol 9-glucoside 20V, Negative-QTOF	splash10-0a4r-1952000000-0734839b2fadd9895125	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Megastigmen-7-yne-3,9-diol 9-glucoside 40V, Negative-QTOF	splash10-0a4l-5940000000-51e3dcb113920b8d6438	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Megastigmen-7-yne-3,9-diol 9-glucoside 10V, Positive-QTOF	splash10-0006-0923000000-0ba032aa983b3b328d88	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Megastigmen-7-yne-3,9-diol 9-glucoside 20V, Positive-QTOF	splash10-0006-1911000000-dd65628547b346ac85bb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Megastigmen-7-yne-3,9-diol 9-glucoside 40V, Positive-QTOF	splash10-0ukl-4930000000-38aa819541c8844bbe2f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Megastigmen-7-yne-3,9-diol 9-glucoside 10V, Negative-QTOF	splash10-0670-0957000000-bfd4929ed0faed15a185	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Megastigmen-7-yne-3,9-diol 9-glucoside 20V, Negative-QTOF	splash10-0ap0-8798000000-35ec2d33167982f4a250	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Megastigmen-7-yne-3,9-diol 9-glucoside 40V, Negative-QTOF	splash10-0a4i-9561000000-e1f44cfc2e2b8eb879d3	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB010818

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

85258909

PDB ID

Not Available

ChEBI ID

168938

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-Megastigmen-7-yne-3,9-diol 9-glucoside (HMDB0032841)

MOL for HMDB0032841 (5-Megastigmen-7-yne-3,9-diol 9-glucoside)

3D MOL for HMDB0032841 (5-Megastigmen-7-yne-3,9-diol 9-glucoside)

3D SDF for HMDB0032841 (5-Megastigmen-7-yne-3,9-diol 9-glucoside)

3D-SDF for HMDB0032841 (5-Megastigmen-7-yne-3,9-diol 9-glucoside)

PDB for HMDB0032841 (5-Megastigmen-7-yne-3,9-diol 9-glucoside)

3D PDB for HMDB0032841 (5-Megastigmen-7-yne-3,9-diol 9-glucoside)

SMILES for HMDB0032841 (5-Megastigmen-7-yne-3,9-diol 9-glucoside)

INCHI for HMDB0032841 (5-Megastigmen-7-yne-3,9-diol 9-glucoside)

Structure for HMDB0032841 (5-Megastigmen-7-yne-3,9-diol 9-glucoside)

3D Structure for HMDB0032841 (5-Megastigmen-7-yne-3,9-diol 9-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra