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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

HMDB0032842

Secondary Accession Numbers

HMDB32842

Metabolite Identification

Common Name

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

Description

5-Megastigmen-7-yne-3,9-diol 3-glucoside belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. 5-Megastigmen-7-yne-3,9-diol 3-glucoside has been detected, but not quantified in, alcoholic beverages. This could make 5-megastigmen-7-yne-3,9-diol 3-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5-Megastigmen-7-yne-3,9-diol 3-glucoside.

Structure

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

  Mrv0541 05061306452D          

 26 27  0  0  0  0            999 V2000
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131    4.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    4.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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 11  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 12  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

HMDB0032842
     RDKit          3D
5-Megastigmen-7-yne-3,9-diol 3-glucoside
 56 57  0  0  0  0  0  0  0  0999 V2000
    2.5899   -2.4139    0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9511   -1.1133    0.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5648    0.0428    0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9010    0.0808    0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0189    0.1261   -0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3698    0.1747   -0.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6050   -1.1581   -1.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4491    1.1540   -1.8884 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8005    1.2639    1.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5488    2.4797    0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6714    1.4021    2.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4778    1.2152    0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2936   -0.0159    0.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0854   -0.4658   -0.2839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4202   -0.3378   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0467    0.5829   -0.8383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3710    0.3054   -1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0330    1.6234   -1.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8476    2.4992   -0.4215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0990   -0.1243    0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4022   -0.4495   -0.1474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4691   -1.3617    0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0470   -1.0263    2.0896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1934   -1.6310   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4738   -2.6754    0.5217 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5700   -1.0987    1.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2697   -2.7150   -0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777   -2.3731    0.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1709   -3.1708    1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1347    0.4131   -0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2253   -1.1373   -2.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7039   -1.3093   -1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0938   -1.9627   -1.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8624    1.9201   -1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7506    2.3133   -0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8504    3.3597    0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4893    2.6583    1.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0330    2.4216    2.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2791    0.6875    3.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5913    1.3929    2.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7051    1.0855   -0.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1288    2.1338    0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9635    0.3371    1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5157    0.0981    1.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5660   -0.4015   -1.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4376    1.9720   -2.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0884    1.4697   -1.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6342    2.5469    0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1525    0.7092    0.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4224   -1.3909   -0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1461   -2.2354    0.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2672   -0.0954    2.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5191   -1.9263   -1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5301   -2.7990    1.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1141   -2.1058    1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6842   -0.9746    2.4615 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
  3  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13 26  1  0
 26  2  1  0
 24 15  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
  8 34  1  0
 10 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 15 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 22 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
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131    4.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    4.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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 11  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 12  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>
HMDB0032842

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H30O7/c1-10-7-12(8-19(3,4)13(10)6-5-11(2)21)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>
XIRQNNSWPUAAHR-UHFFFAOYSA-N

> <FORMULA>
C19H30O7

> <MOLECULAR_WEIGHT>
370.4373

> <EXACT_MASS>
370.199153314

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
40.2145242589031

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.38

> <JCHEM_LOGP>
-0.16862721700000013

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.159723499540739

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.205705658650409

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835428665783

> <JCHEM_POLAR_SURFACE_AREA>
119.61000000000001

> <JCHEM_REFRACTIVITY>
95.14999999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.61e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032842
     RDKit          3D
5-Megastigmen-7-yne-3,9-diol 3-glucoside
 56 57  0  0  0  0  0  0  0  0999 V2000
    2.5899   -2.4139    0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9511   -1.1133    0.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5648    0.0428    0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9010    0.0808    0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0189    0.1261   -0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3698    0.1747   -0.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6050   -1.1581   -1.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4491    1.1540   -1.8884 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8005    1.2639    1.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5488    2.4797    0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6714    1.4021    2.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4778    1.2152    0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2936   -0.0159    0.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0854   -0.4658   -0.2839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4202   -0.3378   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0467    0.5829   -0.8383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3710    0.3054   -1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0330    1.6234   -1.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8476    2.4992   -0.4215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0990   -0.1243    0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4022   -0.4495   -0.1474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4691   -1.3617    0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0470   -1.0263    2.0896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1934   -1.6310   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4738   -2.6754    0.5217 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5700   -1.0987    1.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2697   -2.7150   -0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777   -2.3731    0.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1709   -3.1708    1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1347    0.4131   -0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2253   -1.1373   -2.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7039   -1.3093   -1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0938   -1.9627   -1.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8624    1.9201   -1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7506    2.3133   -0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8504    3.3597    0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4893    2.6583    1.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0330    2.4216    2.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2791    0.6875    3.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5913    1.3929    2.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7051    1.0855   -0.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1288    2.1338    0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9635    0.3371    1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5157    0.0981    1.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5660   -0.4015   -1.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4376    1.9720   -2.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0884    1.4697   -1.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6342    2.5469    0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1525    0.7092    0.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4224   -1.3909   -0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1461   -2.2354    0.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2672   -0.0954    2.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5191   -1.9263   -1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5301   -2.7990    1.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1141   -2.1058    1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6842   -0.9746    2.4615 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
  3  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13 26  1  0
 26  2  1  0
 24 15  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
  8 34  1  0
 10 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 15 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 22 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       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  10.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.011   8.110   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.991   8.110   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      10.669   7.700   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.000   1.540   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   21                                                  
CONECT   12    7    8   25                                                  
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   11                                                            
CONECT   22   15                                                            
CONECT   23   16                                                            
CONECT   24   17                                                            
CONECT   25   12   18                                                       
CONECT   26   14   18                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0032842
HETATM    1  C1  UNL     1       2.590  -2.414   0.436  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.951  -1.113   0.801  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.565   0.043   0.665  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.901   0.081   0.146  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.019   0.126  -0.305  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.370   0.175  -0.877  1.00  0.00           C  
HETATM    7  C7  UNL     1       6.605  -1.158  -1.552  1.00  0.00           C  
HETATM    8  O1  UNL     1       6.449   1.154  -1.888  1.00  0.00           O  
HETATM    9  C8  UNL     1       1.800   1.264   1.070  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.549   2.480   0.505  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.671   1.402   2.551  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.478   1.215   0.347  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.294  -0.016   0.773  1.00  0.00           C  
HETATM   14  O2  UNL     1      -1.085  -0.466  -0.284  1.00  0.00           O  
HETATM   15  C13 UNL     1      -2.420  -0.338  -0.000  1.00  0.00           C  
HETATM   16  O3  UNL     1      -3.047   0.583  -0.838  1.00  0.00           O  
HETATM   17  C14 UNL     1      -4.371   0.305  -1.067  1.00  0.00           C  
HETATM   18  C15 UNL     1      -5.033   1.623  -1.492  1.00  0.00           C  
HETATM   19  O4  UNL     1      -4.848   2.499  -0.421  1.00  0.00           O  
HETATM   20  C16 UNL     1      -5.099  -0.124   0.199  1.00  0.00           C  
HETATM   21  O5  UNL     1      -6.402  -0.449  -0.147  1.00  0.00           O  
HETATM   22  C17 UNL     1      -4.469  -1.362   0.799  1.00  0.00           C  
HETATM   23  O6  UNL     1      -4.047  -1.026   2.090  1.00  0.00           O  
HETATM   24  C18 UNL     1      -3.193  -1.631  -0.002  1.00  0.00           C  
HETATM   25  O7  UNL     1      -2.474  -2.675   0.522  1.00  0.00           O  
HETATM   26  C19 UNL     1       0.570  -1.099   1.345  1.00  0.00           C  
HETATM   27  H1  UNL     1       2.270  -2.715  -0.582  1.00  0.00           H  
HETATM   28  H2  UNL     1       3.678  -2.373   0.517  1.00  0.00           H  
HETATM   29  H3  UNL     1       2.171  -3.171   1.153  1.00  0.00           H  
HETATM   30  H4  UNL     1       7.135   0.413  -0.128  1.00  0.00           H  
HETATM   31  H5  UNL     1       6.225  -1.137  -2.608  1.00  0.00           H  
HETATM   32  H6  UNL     1       7.704  -1.309  -1.614  1.00  0.00           H  
HETATM   33  H7  UNL     1       6.094  -1.963  -1.019  1.00  0.00           H  
HETATM   34  H8  UNL     1       5.862   1.920  -1.652  1.00  0.00           H  
HETATM   35  H9  UNL     1       2.751   2.313  -0.569  1.00  0.00           H  
HETATM   36  H10 UNL     1       1.850   3.360   0.591  1.00  0.00           H  
HETATM   37  H11 UNL     1       3.489   2.658   1.063  1.00  0.00           H  
HETATM   38  H12 UNL     1       2.033   2.422   2.868  1.00  0.00           H  
HETATM   39  H13 UNL     1       2.279   0.688   3.133  1.00  0.00           H  
HETATM   40  H14 UNL     1       0.591   1.393   2.841  1.00  0.00           H  
HETATM   41  H15 UNL     1       0.705   1.086  -0.732  1.00  0.00           H  
HETATM   42  H16 UNL     1      -0.129   2.134   0.524  1.00  0.00           H  
HETATM   43  H17 UNL     1      -0.964   0.337   1.601  1.00  0.00           H  
HETATM   44  H18 UNL     1      -2.516   0.098   1.027  1.00  0.00           H  
HETATM   45  H19 UNL     1      -4.566  -0.402  -1.884  1.00  0.00           H  
HETATM   46  H20 UNL     1      -4.438   1.972  -2.371  1.00  0.00           H  
HETATM   47  H21 UNL     1      -6.088   1.470  -1.748  1.00  0.00           H  
HETATM   48  H22 UNL     1      -5.634   2.547   0.175  1.00  0.00           H  
HETATM   49  H23 UNL     1      -5.152   0.709   0.923  1.00  0.00           H  
HETATM   50  H24 UNL     1      -6.422  -1.391  -0.438  1.00  0.00           H  
HETATM   51  H25 UNL     1      -5.146  -2.235   0.787  1.00  0.00           H  
HETATM   52  H26 UNL     1      -4.267  -0.095   2.327  1.00  0.00           H  
HETATM   53  H27 UNL     1      -3.519  -1.926  -1.024  1.00  0.00           H  
HETATM   54  H28 UNL     1      -2.530  -2.799   1.481  1.00  0.00           H  
HETATM   55  H29 UNL     1       0.114  -2.106   1.227  1.00  0.00           H  
HETATM   56  H30 UNL     1       0.684  -0.975   2.462  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    3   26
CONECT    3    4    9
CONECT    4    5    5    5
CONECT    5    6
CONECT    6    7    8   30
CONECT    7   31   32   33
CONECT    8   34
CONECT    9   10   11   12
CONECT   10   35   36   37
CONECT   11   38   39   40
CONECT   12   13   41   42
CONECT   13   14   26   43
CONECT   14   15
CONECT   15   16   24   44
CONECT   16   17
CONECT   17   18   20   45
CONECT   18   19   46   47
CONECT   19   48
CONECT   20   21   22   49
CONECT   21   50
CONECT   22   23   24   51
CONECT   23   52
CONECT   24   25   53
CONECT   25   54
CONECT   26   55   56
END

HMDB0032842
     RDKit          3D
5-Megastigmen-7-yne-3,9-diol 3-glucoside
 56 57  0  0  0  0  0  0  0  0999 V2000
    2.5899   -2.4139    0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9511   -1.1133    0.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5648    0.0428    0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9010    0.0808    0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0189    0.1261   -0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3698    0.1747   -0.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6050   -1.1581   -1.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4491    1.1540   -1.8884 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8005    1.2639    1.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5488    2.4797    0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6714    1.4021    2.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4778    1.2152    0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2936   -0.0159    0.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0854   -0.4658   -0.2839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4202   -0.3378   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0467    0.5829   -0.8383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3710    0.3054   -1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0330    1.6234   -1.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8476    2.4992   -0.4215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0990   -0.1243    0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4022   -0.4495   -0.1474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4691   -1.3617    0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0470   -1.0263    2.0896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1934   -1.6310   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4738   -2.6754    0.5217 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5700   -1.0987    1.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2697   -2.7150   -0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777   -2.3731    0.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1709   -3.1708    1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1347    0.4131   -0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2253   -1.1373   -2.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7039   -1.3093   -1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0938   -1.9627   -1.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8624    1.9201   -1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7506    2.3133   -0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8504    3.3597    0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4893    2.6583    1.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0330    2.4216    2.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2791    0.6875    3.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5913    1.3929    2.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7051    1.0855   -0.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1288    2.1338    0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9635    0.3371    1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5157    0.0981    1.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5660   -0.4015   -1.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4376    1.9720   -2.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0884    1.4697   -1.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6342    2.5469    0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1525    0.7092    0.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4224   -1.3909   -0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1461   -2.2354    0.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2672   -0.0954    2.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5191   -1.9263   -1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5301   -2.7990    1.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1141   -2.1058    1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6842   -0.9746    2.4615 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
  3  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13 26  1  0
 26  2  1  0
 24 15  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
  8 34  1  0
 10 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 15 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 22 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

Value	Source
N-Dodecyl-N-tetradecyl-beta-alanine	HMDB
N-Lauryl-N-myristyl-beta-alanine	HMDB

Chemical Formula

C₁₉H₃₀O₇

Average Molecular Weight

370.4373

Monoisotopic Molecular Weight

370.199153314

IUPAC Name

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

Traditional Name

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

CAS Registry Number

62512-27-0

SMILES

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

InChI Identifier

InChI=1S/C19H30O7/c1-10-7-12(8-19(3,4)13(10)6-5-11(2)21)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

XIRQNNSWPUAAHR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

Hexose monosaccharide
O-glycosyl compound
Oxane
Monosaccharide
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032842)

Source

Endogenous

Endogenous (HMDB: HMDB0032842)

Exogenous

Food

Food (HMDB: HMDB0032842)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Exogenous (HMDB: HMDB0032842)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0032842)

Role

Biological role

Energy source (HMDB: HMDB0032842)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032842)

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	0.46 g/L	ALOGPS
logP	-0.38	ALOGPS
logP	-0.17	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	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	40.21 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]+	190.03	31661259
DarkChem	[M-H]-	185.498	31661259
DeepCCS	[M+H]+	186.896	30932474
DeepCCS	[M-H]-	184.523	30932474
DeepCCS	[M-2H]-	218.896	30932474
DeepCCS	[M+Na]+	194.249	30932474
AllCCS	[M+H]+	193.2	32859911
AllCCS	[M+H-H2O]+	190.6	32859911
AllCCS	[M+NH4]+	195.5	32859911
AllCCS	[M+Na]+	196.2	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 3-glucoside	CC(O)C#CC1=C(C)CC(CC1(C)C)OC1OC(CO)C(O)C(O)C1O	4199.9	Standard polar	33892256
5-Megastigmen-7-yne-3,9-diol 3-glucoside	CC(O)C#CC1=C(C)CC(CC1(C)C)OC1OC(CO)C(O)C(O)C1O	2732.7	Standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 3-glucoside	CC(O)C#CC1=C(C)CC(CC1(C)C)OC1OC(CO)C(O)C(O)C1O	2908.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Megastigmen-7-yne-3,9-diol 3-glucoside,1TMS,isomer #1	CC1=C(C#CC(C)O[Si](C)(C)C)C(C)(C)CC(OC2OC(CO)C(O)C(O)C2O)C1	2849.5	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 3-glucoside,1TMS,isomer #2	CC1=C(C#CC(C)O)C(C)(C)CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C1	2799.9	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 3-glucoside,1TMS,isomer #3	CC1=C(C#CC(C)O)C(C)(C)CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C1	2774.3	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 3-glucoside,1TMS,isomer #4	CC1=C(C#CC(C)O)C(C)(C)CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C1	2737.2	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 3-glucoside,1TMS,isomer #5	CC1=C(C#CC(C)O)C(C)(C)CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C1	2761.3	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 3-glucoside,2TMS,isomer #1	CC1=C(C#CC(C)O[Si](C)(C)C)C(C)(C)CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C1	2777.9	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 3-glucoside,2TMS,isomer #10	CC1=C(C#CC(C)O)C(C)(C)CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1	2727.0	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 3-glucoside,2TMS,isomer #2	CC1=C(C#CC(C)O[Si](C)(C)C)C(C)(C)CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C1	2780.5	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 3-glucoside,2TMS,isomer #3	CC1=C(C#CC(C)O[Si](C)(C)C)C(C)(C)CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C1	2744.0	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 3-glucoside,2TMS,isomer #4	CC1=C(C#CC(C)O[Si](C)(C)C)C(C)(C)CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C1	2756.4	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 3-glucoside,2TMS,isomer #5	CC1=C(C#CC(C)O)C(C)(C)CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C1	2737.3	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 3-glucoside,2TMS,isomer #6	CC1=C(C#CC(C)O)C(C)(C)CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C1	2704.2	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 3-glucoside,2TMS,isomer #7	CC1=C(C#CC(C)O)C(C)(C)CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C1	2732.4	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 3-glucoside,2TMS,isomer #8	CC1=C(C#CC(C)O)C(C)(C)CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C1	2728.7	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 3-glucoside,2TMS,isomer #9	CC1=C(C#CC(C)O)C(C)(C)CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C1	2728.6	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 3-glucoside,3TMS,isomer #1	CC1=C(C#CC(C)O[Si](C)(C)C)C(C)(C)CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C1	2713.1	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 3-glucoside,3TMS,isomer #10	CC1=C(C#CC(C)O)C(C)(C)CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1	2704.9	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 3-glucoside,3TMS,isomer #2	CC1=C(C#CC(C)O[Si](C)(C)C)C(C)(C)CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C1	2699.8	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 3-glucoside,3TMS,isomer #3	CC1=C(C#CC(C)O[Si](C)(C)C)C(C)(C)CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C1	2704.1	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 3-glucoside,3TMS,isomer #4	CC1=C(C#CC(C)O[Si](C)(C)C)C(C)(C)CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C1	2708.2	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 3-glucoside,3TMS,isomer #5	CC1=C(C#CC(C)O[Si](C)(C)C)C(C)(C)CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C1	2713.2	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 3-glucoside,3TMS,isomer #6	CC1=C(C#CC(C)O[Si](C)(C)C)C(C)(C)CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1	2692.1	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 3-glucoside,3TMS,isomer #7	CC1=C(C#CC(C)O)C(C)(C)CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C1	2692.0	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 3-glucoside,3TMS,isomer #8	CC1=C(C#CC(C)O)C(C)(C)CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C1	2700.2	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 3-glucoside,3TMS,isomer #9	CC1=C(C#CC(C)O)C(C)(C)CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1	2684.7	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 3-glucoside,4TMS,isomer #1	CC1=C(C#CC(C)O[Si](C)(C)C)C(C)(C)CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C1	2653.4	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 3-glucoside,4TMS,isomer #2	CC1=C(C#CC(C)O[Si](C)(C)C)C(C)(C)CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C1	2664.9	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 3-glucoside,4TMS,isomer #3	CC1=C(C#CC(C)O[Si](C)(C)C)C(C)(C)CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1	2642.3	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 3-glucoside,4TMS,isomer #4	CC1=C(C#CC(C)O[Si](C)(C)C)C(C)(C)CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1	2642.3	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 3-glucoside,4TMS,isomer #5	CC1=C(C#CC(C)O)C(C)(C)CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1	2658.1	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 3-glucoside,5TMS,isomer #1	CC1=C(C#CC(C)O[Si](C)(C)C)C(C)(C)CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1	2632.4	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 3-glucoside,1TBDMS,isomer #1	CC1=C(C#CC(C)O[Si](C)(C)C(C)(C)C)C(C)(C)CC(OC2OC(CO)C(O)C(O)C2O)C1	3068.3	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 3-glucoside,1TBDMS,isomer #2	CC1=C(C#CC(C)O)C(C)(C)CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C1	3010.6	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 3-glucoside,1TBDMS,isomer #3	CC1=C(C#CC(C)O)C(C)(C)CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C1	2994.8	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 3-glucoside,1TBDMS,isomer #4	CC1=C(C#CC(C)O)C(C)(C)CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C1	2955.2	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 3-glucoside,1TBDMS,isomer #5	CC1=C(C#CC(C)O)C(C)(C)CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C1	2973.1	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 3-glucoside,2TBDMS,isomer #1	CC1=C(C#CC(C)O[Si](C)(C)C(C)(C)C)C(C)(C)CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C1	3228.9	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 3-glucoside,2TBDMS,isomer #10	CC1=C(C#CC(C)O)C(C)(C)CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1	3135.9	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 3-glucoside,2TBDMS,isomer #2	CC1=C(C#CC(C)O[Si](C)(C)C(C)(C)C)C(C)(C)CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C1	3246.8	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 3-glucoside,2TBDMS,isomer #3	CC1=C(C#CC(C)O[Si](C)(C)C(C)(C)C)C(C)(C)CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C1	3197.7	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 3-glucoside,2TBDMS,isomer #4	CC1=C(C#CC(C)O[Si](C)(C)C(C)(C)C)C(C)(C)CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C1	3215.9	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 3-glucoside,2TBDMS,isomer #5	CC1=C(C#CC(C)O)C(C)(C)CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C1	3172.5	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 3-glucoside,2TBDMS,isomer #6	CC1=C(C#CC(C)O)C(C)(C)CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C1	3145.8	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 3-glucoside,2TBDMS,isomer #7	CC1=C(C#CC(C)O)C(C)(C)CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C1	3148.7	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 3-glucoside,2TBDMS,isomer #8	CC1=C(C#CC(C)O)C(C)(C)CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C1	3146.7	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 3-glucoside,2TBDMS,isomer #9	CC1=C(C#CC(C)O)C(C)(C)CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C1	3152.1	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 3-glucoside,3TBDMS,isomer #1	CC1=C(C#CC(C)O[Si](C)(C)C(C)(C)C)C(C)(C)CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C1	3400.7	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 3-glucoside,3TBDMS,isomer #10	CC1=C(C#CC(C)O)C(C)(C)CC(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)C1	3334.6	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 3-glucoside,3TBDMS,isomer #2	CC1=C(C#CC(C)O[Si](C)(C)C(C)(C)C)C(C)(C)CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C1	3381.4	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 3-glucoside,3TBDMS,isomer #3	CC1=C(C#CC(C)O[Si](C)(C)C(C)(C)C)C(C)(C)CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C1	3383.4	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 3-glucoside,3TBDMS,isomer #4	CC1=C(C#CC(C)O[Si](C)(C)C(C)(C)C)C(C)(C)CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C1	3384.4	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 3-glucoside,3TBDMS,isomer #5	CC1=C(C#CC(C)O[Si](C)(C)C(C)(C)C)C(C)(C)CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C1	3401.9	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 3-glucoside,3TBDMS,isomer #6	CC1=C(C#CC(C)O[Si](C)(C)C(C)(C)C)C(C)(C)CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1	3375.3	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 3-glucoside,3TBDMS,isomer #7	CC1=C(C#CC(C)O)C(C)(C)CC(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)C1	3355.7	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 3-glucoside,3TBDMS,isomer #8	CC1=C(C#CC(C)O)C(C)(C)CC(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)C1	3356.0	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 3-glucoside,3TBDMS,isomer #9	CC1=C(C#CC(C)O)C(C)(C)CC(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)C1	3344.3	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 3-glucoside,4TBDMS,isomer #1	CC1=C(C#CC(C)O[Si](C)(C)C(C)(C)C)C(C)(C)CC(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)C1	3580.1	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 3-glucoside,4TBDMS,isomer #2	CC1=C(C#CC(C)O[Si](C)(C)C(C)(C)C)C(C)(C)CC(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)C1	3581.5	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 3-glucoside,4TBDMS,isomer #3	CC1=C(C#CC(C)O[Si](C)(C)C(C)(C)C)C(C)(C)CC(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)C1	3569.2	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 3-glucoside,4TBDMS,isomer #4	CC1=C(C#CC(C)O[Si](C)(C)C(C)(C)C)C(C)(C)CC(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)C1	3582.7	Semi standard non polar	33892256
5-Megastigmen-7-yne-3,9-diol 3-glucoside,4TBDMS,isomer #5	CC1=C(C#CC(C)O)C(C)(C)CC(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)C1	3547.8	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 3-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pi9-6629000000-ce31a47e7cb8d1712967	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Megastigmen-7-yne-3,9-diol 3-glucoside GC-MS (4 TMS) - 70eV, Positive	splash10-0006-1251039000-ce748f7872b279d15935	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Megastigmen-7-yne-3,9-diol 3-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 3-glucoside 10V, Positive-QTOF	splash10-0kfx-0938000000-bf536b7c9d8b551d19bd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Megastigmen-7-yne-3,9-diol 3-glucoside 20V, Positive-QTOF	splash10-052f-1930000000-e6e5ea40ec877d7c04c8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Megastigmen-7-yne-3,9-diol 3-glucoside 40V, Positive-QTOF	splash10-0006-2900000000-b1792ab6a3052ca44a06	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Megastigmen-7-yne-3,9-diol 3-glucoside 10V, Negative-QTOF	splash10-066r-1549000000-f13dc120e70272f49844	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Megastigmen-7-yne-3,9-diol 3-glucoside 20V, Negative-QTOF	splash10-0a4i-1973000000-34ef00700e044bc1db36	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Megastigmen-7-yne-3,9-diol 3-glucoside 40V, Negative-QTOF	splash10-0a4l-4940000000-238ee18b5db81597c9c3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Megastigmen-7-yne-3,9-diol 3-glucoside 10V, Negative-QTOF	splash10-014i-0119000000-98d971062afd87f1ed71	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Megastigmen-7-yne-3,9-diol 3-glucoside 20V, Negative-QTOF	splash10-0909-3926000000-4efbb5365da2fc6d36aa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Megastigmen-7-yne-3,9-diol 3-glucoside 40V, Negative-QTOF	splash10-0btc-9622000000-512d37c3e6a06d4d5960	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Megastigmen-7-yne-3,9-diol 3-glucoside 10V, Positive-QTOF	splash10-0fk9-0609000000-696e864c3cfd8abae9ce	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Megastigmen-7-yne-3,9-diol 3-glucoside 20V, Positive-QTOF	splash10-00di-1900000000-45b94f0c04c5d7417ca7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Megastigmen-7-yne-3,9-diol 3-glucoside 40V, Positive-QTOF	splash10-00xs-3920000000-a3c9776ed25c1e920ba4	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹H 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

FDB010819

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

85225214

PDB ID

Not Available

ChEBI ID

168282

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

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

Showing metabocard for 5-Megastigmen-7-yne-3,9-diol 3-glucoside (HMDB0032842)

MOL for HMDB0032842 (5-Megastigmen-7-yne-3,9-diol 3-glucoside)

3D MOL for HMDB0032842 (5-Megastigmen-7-yne-3,9-diol 3-glucoside)

3D SDF for HMDB0032842 (5-Megastigmen-7-yne-3,9-diol 3-glucoside)

3D-SDF for HMDB0032842 (5-Megastigmen-7-yne-3,9-diol 3-glucoside)

PDB for HMDB0032842 (5-Megastigmen-7-yne-3,9-diol 3-glucoside)

3D PDB for HMDB0032842 (5-Megastigmen-7-yne-3,9-diol 3-glucoside)

SMILES for HMDB0032842 (5-Megastigmen-7-yne-3,9-diol 3-glucoside)

INCHI for HMDB0032842 (5-Megastigmen-7-yne-3,9-diol 3-glucoside)

Structure for HMDB0032842 (5-Megastigmen-7-yne-3,9-diol 3-glucoside)

3D Structure for HMDB0032842 (5-Megastigmen-7-yne-3,9-diol 3-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra