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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:13:50 UTC

Update Date

2022-03-07 02:55:34 UTC

HMDB ID

HMDB0037961

Secondary Accession Numbers

HMDB37961

Metabolite Identification

Common Name

gamma-Eudesmol rhamnoside

Description

gamma-Eudesmol rhamnoside belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton. Based on a literature review a small amount of articles have been published on gamma-Eudesmol rhamnoside.

Structure

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

  Mrv0541 05061310072D          

 26 28  0  0  0  0            999 V2000
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   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
    7.1447   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
 12  1  1  0  0  0  0
 12  7  1  0  0  0  0
 13  2  1  0  0  0  0
 14  8  1  0  0  0  0
 14 11  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  2  0  0  0  0
 16 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20  3  1  0  0  0  0
 20  4  1  0  0  0  0
 20 14  1  0  0  0  0
 21  5  1  0  0  0  0
 21  9  1  0  0  0  0
 21 10  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25 13  1  0  0  0  0
 25 19  1  0  0  0  0
 26 19  1  0  0  0  0
 26 20  1  0  0  0  0
M  END

HMDB0037961
     RDKit          3D
gamma-Eudesmol rhamnoside
 62 64  0  0  0  0  0  0  0  0999 V2000
   -3.4915   -2.6422   -0.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8228   -1.2860   -0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9979   -0.2744   -0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7734   -0.4983   -1.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6902    0.4926   -1.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5734   -0.2420   -0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9354   -1.2331   -1.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2981   -0.9013    0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5348    0.7751   -0.4846 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7744    0.2954   -0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6738    0.6367   -1.0727 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9442    0.1518   -0.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0292   -1.3634   -1.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5441    0.5796    0.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5429   -0.3401    0.7633 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5804    0.6475    1.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5583   -0.5220    2.3471 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1711    1.0096    1.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9877    2.3861    1.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0581    1.5790   -0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4438    2.0919   -0.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4030    1.0563    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2615    1.1588    1.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8120    1.3002   -0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7417    0.1746   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0477   -1.0193    0.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4150   -3.2808   -0.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1122   -2.5811   -1.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7483   -3.1411   -0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0276   -0.4802   -2.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4670   -1.5629   -1.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3584    0.9762   -2.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9158   -1.0378   -2.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1934   -1.2460   -2.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9056   -2.2901   -1.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0788   -1.6608    0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6622   -1.4453    0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3365   -0.1696    1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7030   -0.7881    0.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5888    0.5807   -1.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0576   -1.6061   -1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7405   -1.9065   -0.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3494   -1.5974   -1.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0786    1.5658    0.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3415   -0.1806    0.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9259    1.4542    2.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6731   -0.7097    2.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5239    0.6650    2.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3393    2.7461    0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0763    1.1489    0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3178    2.3938   -0.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6295    3.0825   -0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5719    2.0733   -1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6271    2.0337    1.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2626    1.3915    2.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7831    0.2747    2.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1633    2.2493    0.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7981    1.5299   -1.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6123    0.5162    0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1629   -0.2104   -0.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8418   -0.9054    1.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7180   -1.8946    0.4451 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  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  5 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26  2  1  0
 22  3  1  0
 18 10  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  7 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  8 38  1  0
 10 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 23 54  1  0
 23 55  1  0
 23 56  1  0
 24 57  1  0
 24 58  1  0
 25 59  1  0
 25 60  1  0
 26 61  1  0
 26 62  1  0
M  END

  Mrv0541 05061310072D          

 26 28  0  0  0  0            999 V2000
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   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
    7.1447   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
 12  1  1  0  0  0  0
 12  7  1  0  0  0  0
 13  2  1  0  0  0  0
 14  8  1  0  0  0  0
 14 11  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  2  0  0  0  0
 16 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20  3  1  0  0  0  0
 20  4  1  0  0  0  0
 20 14  1  0  0  0  0
 21  5  1  0  0  0  0
 21  9  1  0  0  0  0
 21 10  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25 13  1  0  0  0  0
 25 19  1  0  0  0  0
 26 19  1  0  0  0  0
 26 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037961

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC(C)(C)C2CCC3(C)CCCC(C)=C3C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H36O5/c1-12-7-6-9-21(5)10-8-14(11-15(12)21)20(3,4)26-19-18(24)17(23)16(22)13(2)25-19/h13-14,16-19,22-24H,6-11H2,1-5H3

> <INCHI_KEY>
QKXSRJAHTPTJNG-UHFFFAOYSA-N

> <FORMULA>
C21H36O5

> <MOLECULAR_WEIGHT>
368.5075

> <EXACT_MASS>
368.256274262

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.64297674868246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[2-(4a,8-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-2-yl)propan-2-yl]oxy}-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
2.7062107439999976

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.272394123636719

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.22396766331953

> <JCHEM_PKA_STRONGEST_BASIC>
-3.61218280102206

> <JCHEM_POLAR_SURFACE_AREA>
79.15

> <JCHEM_REFRACTIVITY>
100.03699999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[2-(4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)propan-2-yl]oxy}-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037961
     RDKit          3D
gamma-Eudesmol rhamnoside
 62 64  0  0  0  0  0  0  0  0999 V2000
   -3.4915   -2.6422   -0.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8228   -1.2860   -0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9979   -0.2744   -0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7734   -0.4983   -1.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6902    0.4926   -1.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5734   -0.2420   -0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9354   -1.2331   -1.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2981   -0.9013    0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5348    0.7751   -0.4846 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7744    0.2954   -0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6738    0.6367   -1.0727 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9442    0.1518   -0.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0292   -1.3634   -1.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5441    0.5796    0.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5429   -0.3401    0.7633 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5804    0.6475    1.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5583   -0.5220    2.3471 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1711    1.0096    1.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9877    2.3861    1.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0581    1.5790   -0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4438    2.0919   -0.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4030    1.0563    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2615    1.1588    1.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8120    1.3002   -0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7417    0.1746   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0477   -1.0193    0.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4150   -3.2808   -0.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1122   -2.5811   -1.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7483   -3.1411   -0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0276   -0.4802   -2.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4670   -1.5629   -1.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3584    0.9762   -2.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9158   -1.0378   -2.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1934   -1.2460   -2.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9056   -2.2901   -1.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0788   -1.6608    0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6622   -1.4453    0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3365   -0.1696    1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7030   -0.7881    0.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5888    0.5807   -1.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0576   -1.6061   -1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7405   -1.9065   -0.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3494   -1.5974   -1.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0786    1.5658    0.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3415   -0.1806    0.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9259    1.4542    2.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6731   -0.7097    2.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5239    0.6650    2.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3393    2.7461    0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0763    1.1489    0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3178    2.3938   -0.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6295    3.0825   -0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5719    2.0733   -1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6271    2.0337    1.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2626    1.3915    2.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7831    0.2747    2.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1633    2.2493    0.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7981    1.5299   -1.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6123    0.5162    0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1629   -0.2104   -0.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8418   -0.9054    1.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7180   -1.8946    0.4451 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  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  5 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26  2  1  0
 22  3  1  0
 18 10  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  7 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  8 38  1  0
 10 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 23 54  1  0
 23 55  1  0
 23 56  1  0
 24 57  1  0
 24 58  1  0
 25 59  1  0
 25 60  1  0
 26 61  1  0
 26 62  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.566  -2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.106   0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669  -6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003  -3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      13.337  -6.160   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       9.336  -3.850   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      10.669  -1.540   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   13                                                            
CONECT    3   20                                                            
CONECT    4   20                                                            
CONECT    5   21                                                            
CONECT    6    7    9                                                       
CONECT    7    6   12                                                       
CONECT    8   10   14                                                       
CONECT    9    6   21                                                       
CONECT   10    8   21                                                       
CONECT   11   14   15                                                       
CONECT   12    1    7   15                                                  
CONECT   13    2   16   25                                                  
CONECT   14    8   11   20                                                  
CONECT   15   11   12   21                                                  
CONECT   16   13   17   22                                                  
CONECT   17   16   18   23                                                  
CONECT   18   17   19   24                                                  
CONECT   19   18   25   26                                                  
CONECT   20    3    4   14   26                                             
CONECT   21    5    9   10   15                                             
CONECT   22   16                                                            
CONECT   23   17                                                            
CONECT   24   18                                                            
CONECT   25   13   19                                                       
CONECT   26   19   20                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0037961
HETATM    1  C1  UNL     1      -3.492  -2.642  -0.708  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.823  -1.286  -0.191  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.998  -0.274  -0.465  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.773  -0.498  -1.273  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.690   0.493  -1.075  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.573  -0.242  -0.600  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.935  -1.233  -1.665  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.298  -0.901   0.709  1.00  0.00           C  
HETATM    9  O1  UNL     1       1.535   0.775  -0.485  1.00  0.00           O  
HETATM   10  C9  UNL     1       2.774   0.295  -0.066  1.00  0.00           C  
HETATM   11  O2  UNL     1       3.674   0.637  -1.073  1.00  0.00           O  
HETATM   12  C10 UNL     1       4.944   0.152  -0.869  1.00  0.00           C  
HETATM   13  C11 UNL     1       5.029  -1.363  -1.054  1.00  0.00           C  
HETATM   14  C12 UNL     1       5.544   0.580   0.445  1.00  0.00           C  
HETATM   15  O3  UNL     1       6.543  -0.340   0.763  1.00  0.00           O  
HETATM   16  C13 UNL     1       4.580   0.648   1.568  1.00  0.00           C  
HETATM   17  O4  UNL     1       4.558  -0.522   2.347  1.00  0.00           O  
HETATM   18  C14 UNL     1       3.171   1.010   1.179  1.00  0.00           C  
HETATM   19  O5  UNL     1       2.988   2.386   1.083  1.00  0.00           O  
HETATM   20  C15 UNL     1      -1.058   1.579  -0.103  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.444   2.092  -0.518  1.00  0.00           C  
HETATM   22  C17 UNL     1      -3.403   1.056   0.087  1.00  0.00           C  
HETATM   23  C18 UNL     1      -3.262   1.159   1.570  1.00  0.00           C  
HETATM   24  C19 UNL     1      -4.812   1.300  -0.345  1.00  0.00           C  
HETATM   25  C20 UNL     1      -5.742   0.175  -0.014  1.00  0.00           C  
HETATM   26  C21 UNL     1      -5.048  -1.019   0.619  1.00  0.00           C  
HETATM   27  H1  UNL     1      -4.415  -3.281  -0.730  1.00  0.00           H  
HETATM   28  H2  UNL     1      -3.112  -2.581  -1.752  1.00  0.00           H  
HETATM   29  H3  UNL     1      -2.748  -3.141  -0.055  1.00  0.00           H  
HETATM   30  H4  UNL     1      -2.028  -0.480  -2.378  1.00  0.00           H  
HETATM   31  H5  UNL     1      -1.467  -1.563  -1.103  1.00  0.00           H  
HETATM   32  H6  UNL     1      -0.358   0.976  -2.040  1.00  0.00           H  
HETATM   33  H7  UNL     1       1.916  -1.038  -2.141  1.00  0.00           H  
HETATM   34  H8  UNL     1       0.193  -1.246  -2.513  1.00  0.00           H  
HETATM   35  H9  UNL     1       0.906  -2.290  -1.270  1.00  0.00           H  
HETATM   36  H10 UNL     1       1.079  -1.661   0.958  1.00  0.00           H  
HETATM   37  H11 UNL     1      -0.662  -1.445   0.745  1.00  0.00           H  
HETATM   38  H12 UNL     1       0.336  -0.170   1.559  1.00  0.00           H  
HETATM   39  H13 UNL     1       2.703  -0.788   0.088  1.00  0.00           H  
HETATM   40  H14 UNL     1       5.589   0.581  -1.668  1.00  0.00           H  
HETATM   41  H15 UNL     1       6.058  -1.606  -1.378  1.00  0.00           H  
HETATM   42  H16 UNL     1       4.741  -1.907  -0.144  1.00  0.00           H  
HETATM   43  H17 UNL     1       4.349  -1.597  -1.907  1.00  0.00           H  
HETATM   44  H18 UNL     1       6.079   1.566   0.313  1.00  0.00           H  
HETATM   45  H19 UNL     1       7.341  -0.181   0.206  1.00  0.00           H  
HETATM   46  H20 UNL     1       4.926   1.454   2.275  1.00  0.00           H  
HETATM   47  H21 UNL     1       3.673  -0.710   2.713  1.00  0.00           H  
HETATM   48  H22 UNL     1       2.524   0.665   2.011  1.00  0.00           H  
HETATM   49  H23 UNL     1       3.339   2.746   0.233  1.00  0.00           H  
HETATM   50  H24 UNL     1      -1.076   1.149   0.919  1.00  0.00           H  
HETATM   51  H25 UNL     1      -0.318   2.394  -0.113  1.00  0.00           H  
HETATM   52  H26 UNL     1      -2.629   3.082  -0.055  1.00  0.00           H  
HETATM   53  H27 UNL     1      -2.572   2.073  -1.603  1.00  0.00           H  
HETATM   54  H28 UNL     1      -2.627   2.034   1.893  1.00  0.00           H  
HETATM   55  H29 UNL     1      -4.263   1.391   2.026  1.00  0.00           H  
HETATM   56  H30 UNL     1      -2.783   0.275   2.034  1.00  0.00           H  
HETATM   57  H31 UNL     1      -5.163   2.249   0.147  1.00  0.00           H  
HETATM   58  H32 UNL     1      -4.798   1.530  -1.431  1.00  0.00           H  
HETATM   59  H33 UNL     1      -6.612   0.516   0.581  1.00  0.00           H  
HETATM   60  H34 UNL     1      -6.163  -0.210  -0.988  1.00  0.00           H  
HETATM   61  H35 UNL     1      -4.842  -0.905   1.683  1.00  0.00           H  
HETATM   62  H36 UNL     1      -5.718  -1.895   0.445  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    3   26
CONECT    3    4   22
CONECT    4    5   30   31
CONECT    5    6   20   32
CONECT    6    7    8    9
CONECT    7   33   34   35
CONECT    8   36   37   38
CONECT    9   10
CONECT   10   11   18   39
CONECT   11   12
CONECT   12   13   14   40
CONECT   13   41   42   43
CONECT   14   15   16   44
CONECT   15   45
CONECT   16   17   18   46
CONECT   17   47
CONECT   18   19   48
CONECT   19   49
CONECT   20   21   50   51
CONECT   21   22   52   53
CONECT   22   23   24
CONECT   23   54   55   56
CONECT   24   25   57   58
CONECT   25   26   59   60
CONECT   26   61   62
END

HMDB0037961
     RDKit          3D
gamma-Eudesmol rhamnoside
 62 64  0  0  0  0  0  0  0  0999 V2000
   -3.4915   -2.6422   -0.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8228   -1.2860   -0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9979   -0.2744   -0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7734   -0.4983   -1.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6902    0.4926   -1.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5734   -0.2420   -0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9354   -1.2331   -1.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2981   -0.9013    0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5348    0.7751   -0.4846 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7744    0.2954   -0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6738    0.6367   -1.0727 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9442    0.1518   -0.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0292   -1.3634   -1.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5441    0.5796    0.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5429   -0.3401    0.7633 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5804    0.6475    1.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5583   -0.5220    2.3471 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1711    1.0096    1.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9877    2.3861    1.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0581    1.5790   -0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4438    2.0919   -0.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4030    1.0563    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2615    1.1588    1.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8120    1.3002   -0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7417    0.1746   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0477   -1.0193    0.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4150   -3.2808   -0.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1122   -2.5811   -1.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7483   -3.1411   -0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0276   -0.4802   -2.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4670   -1.5629   -1.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3584    0.9762   -2.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9158   -1.0378   -2.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1934   -1.2460   -2.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9056   -2.2901   -1.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0788   -1.6608    0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6622   -1.4453    0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3365   -0.1696    1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7030   -0.7881    0.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5888    0.5807   -1.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0576   -1.6061   -1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7405   -1.9065   -0.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3494   -1.5974   -1.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0786    1.5658    0.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3415   -0.1806    0.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9259    1.4542    2.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6731   -0.7097    2.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5239    0.6650    2.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3393    2.7461    0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0763    1.1489    0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3178    2.3938   -0.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6295    3.0825   -0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5719    2.0733   -1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6271    2.0337    1.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2626    1.3915    2.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7831    0.2747    2.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1633    2.2493    0.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7981    1.5299   -1.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6123    0.5162    0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1629   -0.2104   -0.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8418   -0.9054    1.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7180   -1.8946    0.4451 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  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  5 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26  2  1  0
 22  3  1  0
 18 10  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  7 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  8 38  1  0
 10 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 23 54  1  0
 23 55  1  0
 23 56  1  0
 24 57  1  0
 24 58  1  0
 25 59  1  0
 25 60  1  0
 26 61  1  0
 26 62  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
g-Eudesmol rhamnoside	Generator
Γ-eudesmol rhamnoside	Generator

Chemical Formula

C₂₁H₃₆O₅

Average Molecular Weight

368.5075

Monoisotopic Molecular Weight

368.256274262

IUPAC Name

2-{[2-(4a,8-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-2-yl)propan-2-yl]oxy}-6-methyloxane-3,4,5-triol

Traditional Name

2-{[2-(4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)propan-2-yl]oxy}-6-methyloxane-3,4,5-triol

CAS Registry Number

349112-31-8

SMILES

CC1OC(OC(C)(C)C2CCC3(C)CCCC(C)=C3C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C21H36O5/c1-12-7-6-9-21(5)10-8-14(11-15(12)21)20(3,4)26-19-18(24)17(23)16(22)13(2)25-19/h13-14,16-19,22-24H,6-11H2,1-5H3

InChI Key

QKXSRJAHTPTJNG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids

Alternative Parents

Substituents

Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037961)

Source

Endogenous

Endogenous (HMDB: HMDB0037961)

Animal

Animal (HMDB: HMDB0037961)

Exogenous

Food

Food (HMDB: HMDB0037961)

Exogenous (HMDB: HMDB0037961)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0037961)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0037961)

Lipid metabolism pathway (HMDB: HMDB0037961)

Cellular process

Cell signaling (HMDB: HMDB0037961)

Biochemical process

Lipid transport (HMDB: HMDB0037961)

Role

Biological role

Energy source (HMDB: HMDB0037961)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037961)

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	0.81 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.36 g/L	ALOGPS
logP	2.65	ALOGPS
logP	2.71	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	12.22	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	79.15 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	100.04 m³·mol⁻¹	ChemAxon
Polarizability	41.64 Å³	ChemAxon
Number of Rings	3	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]+	186.886	31661259
DarkChem	[M-H]-	178.164	31661259
DeepCCS	[M+H]+	191.842	30932474
DeepCCS	[M-H]-	189.342	30932474
DeepCCS	[M-2H]-	223.901	30932474
DeepCCS	[M+Na]+	199.595	30932474
AllCCS	[M+H]+	195.4	32859911
AllCCS	[M+H-H2O]+	192.9	32859911
AllCCS	[M+NH4]+	197.7	32859911
AllCCS	[M+Na]+	198.3	32859911
AllCCS	[M-H]-	190.8	32859911
AllCCS	[M+Na-2H]-	191.8	32859911
AllCCS	[M+HCOO]-	193.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
gamma-Eudesmol rhamnoside	CC1OC(OC(C)(C)C2CCC3(C)CCCC(C)=C3C2)C(O)C(O)C1O	2553.8	Standard polar	33892256
gamma-Eudesmol rhamnoside	CC1OC(OC(C)(C)C2CCC3(C)CCCC(C)=C3C2)C(O)C(O)C1O	2668.1	Standard non polar	33892256
gamma-Eudesmol rhamnoside	CC1OC(OC(C)(C)C2CCC3(C)CCCC(C)=C3C2)C(O)C(O)C1O	2828.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
gamma-Eudesmol rhamnoside,1TMS,isomer #1	CC1=C2CC(C(C)(C)OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)CCC2(C)CCC1	2760.6	Semi standard non polar	33892256
gamma-Eudesmol rhamnoside,1TMS,isomer #2	CC1=C2CC(C(C)(C)OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)CCC2(C)CCC1	2777.6	Semi standard non polar	33892256
gamma-Eudesmol rhamnoside,1TMS,isomer #3	CC1=C2CC(C(C)(C)OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)CCC2(C)CCC1	2788.6	Semi standard non polar	33892256
gamma-Eudesmol rhamnoside,2TMS,isomer #1	CC1=C2CC(C(C)(C)OC3OC(C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)CCC2(C)CCC1	2801.3	Semi standard non polar	33892256
gamma-Eudesmol rhamnoside,2TMS,isomer #2	CC1=C2CC(C(C)(C)OC3OC(C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)CCC2(C)CCC1	2805.2	Semi standard non polar	33892256
gamma-Eudesmol rhamnoside,2TMS,isomer #3	CC1=C2CC(C(C)(C)OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)CCC2(C)CCC1	2812.8	Semi standard non polar	33892256
gamma-Eudesmol rhamnoside,3TMS,isomer #1	CC1=C2CC(C(C)(C)OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)CCC2(C)CCC1	2848.2	Semi standard non polar	33892256
gamma-Eudesmol rhamnoside,1TBDMS,isomer #1	CC1=C2CC(C(C)(C)OC3OC(C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)CCC2(C)CCC1	3004.7	Semi standard non polar	33892256
gamma-Eudesmol rhamnoside,1TBDMS,isomer #2	CC1=C2CC(C(C)(C)OC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)CCC2(C)CCC1	3011.3	Semi standard non polar	33892256
gamma-Eudesmol rhamnoside,1TBDMS,isomer #3	CC1=C2CC(C(C)(C)OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)CCC2(C)CCC1	3037.5	Semi standard non polar	33892256
gamma-Eudesmol rhamnoside,2TBDMS,isomer #1	CC1=C2CC(C(C)(C)OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)CCC2(C)CCC1	3280.6	Semi standard non polar	33892256
gamma-Eudesmol rhamnoside,2TBDMS,isomer #2	CC1=C2CC(C(C)(C)OC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)CCC2(C)CCC1	3281.5	Semi standard non polar	33892256
gamma-Eudesmol rhamnoside,2TBDMS,isomer #3	CC1=C2CC(C(C)(C)OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)CCC2(C)CCC1	3280.7	Semi standard non polar	33892256
gamma-Eudesmol rhamnoside,3TBDMS,isomer #1	CC1=C2CC(C(C)(C)OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)CCC2(C)CCC1	3561.1	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 - gamma-Eudesmol rhamnoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zg0-8938000000-400d2cef12f664c4244d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - gamma-Eudesmol rhamnoside GC-MS (3 TMS) - 70eV, Positive	splash10-00xr-1621290000-bd6b284420e01dc6df78	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - gamma-Eudesmol rhamnoside 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 - gamma-Eudesmol rhamnoside 10V, Positive-QTOF	splash10-0600-0295000000-7c2d887b2914ae158018	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Eudesmol rhamnoside 20V, Positive-QTOF	splash10-05fr-1890000000-16e4a81b613c0bf1f8ce	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Eudesmol rhamnoside 40V, Positive-QTOF	splash10-05g1-2920000000-74c536bfe315bf89e9b7	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Eudesmol rhamnoside 10V, Negative-QTOF	splash10-01b9-1198000000-96a9bfa871032619d2cb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Eudesmol rhamnoside 20V, Negative-QTOF	splash10-00di-1291000000-db5b41f6e25186599f67	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Eudesmol rhamnoside 40V, Negative-QTOF	splash10-05fr-3390000000-faf8c323843c7964a8b9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Eudesmol rhamnoside 10V, Positive-QTOF	splash10-014i-0569000000-53f3ecdb91b1ea936c27	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Eudesmol rhamnoside 20V, Positive-QTOF	splash10-0ab9-2950000000-d530d1d0275657d1df33	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Eudesmol rhamnoside 40V, Positive-QTOF	splash10-05a6-9810000000-5af43b246dcc4f7a7754	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Eudesmol rhamnoside 10V, Negative-QTOF	splash10-014i-0009000000-ac087fe07684ae19c140	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Eudesmol rhamnoside 20V, Negative-QTOF	splash10-05mo-9137000000-53fcd45c6fda2262b2d9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Eudesmol rhamnoside 40V, Negative-QTOF	splash10-052f-9050000000-90cc67761afa363cb8bc	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB017135

KNApSAcK ID

C00045958

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

85242228

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1864631

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 gamma-Eudesmol rhamnoside (HMDB0037961)

MOL for HMDB0037961 (gamma-Eudesmol rhamnoside)

3D MOL for HMDB0037961 (gamma-Eudesmol rhamnoside)

3D SDF for HMDB0037961 (gamma-Eudesmol rhamnoside)

3D-SDF for HMDB0037961 (gamma-Eudesmol rhamnoside)

PDB for HMDB0037961 (gamma-Eudesmol rhamnoside)

3D PDB for HMDB0037961 (gamma-Eudesmol rhamnoside)

SMILES for HMDB0037961 (gamma-Eudesmol rhamnoside)

INCHI for HMDB0037961 (gamma-Eudesmol rhamnoside)

Structure for HMDB0037961 (gamma-Eudesmol rhamnoside)

3D Structure for HMDB0037961 (gamma-Eudesmol rhamnoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra