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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:54:02 UTC

Update Date

2022-03-07 02:53:36 UTC

HMDB ID

HMDB0033150

Secondary Accession Numbers

HMDB33150

Metabolite Identification

Common Name

(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside

Description

(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. Based on a literature review a small amount of articles have been published on (4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside.

Structure

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


  Mrv0541 05061306572D          

 29 31  0  0  0  0            999 V2000
    1.2695    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1825    1.9774    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
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1771    2.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1524    0.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5097    1.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5959    0.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9285    0.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1748    0.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0886    1.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9308    1.7580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8168   -0.1112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3496    0.4526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0147   -0.5172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5074    0.1539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7560    1.9442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3349    1.7948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
 11  1  1  0  0  0  0
 11  6  2  0  0  0  0
 12  2  1  0  0  0  0
 12  7  1  0  0  0  0
 13  4  1  0  0  0  0
 13  8  1  0  0  0  0
 14  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15  9  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 18  1  0  0  0  0
 20  3  1  0  0  0  0
 20 10  1  0  0  0  0
 20 13  1  0  0  0  0
 21  5  1  0  0  0  0
 21  8  1  0  0  0  0
 21 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22  9  1  0  0  0  0
 23 10  1  0  0  0  0
 24 14  2  0  0  0  0
 25 16  1  0  0  0  0
 26 17  1  0  0  0  0
 27 18  1  0  0  0  0
 28 15  1  0  0  0  0
 28 19  1  0  0  0  0
 29 19  1  0  0  0  0
 29 20  1  0  0  0  0
M  END

HMDB0033150
     RDKit          3D
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside
 63 65  0  0  0  0  0  0  0  0999 V2000
   -3.9047   -1.9989   -0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8046   -0.5379   -0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8480    0.1194   -1.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7871    1.5778   -1.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4013    2.1548   -2.2226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0034    2.3613   -0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1977    1.4697    0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0817    0.9930    1.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6743    0.3054   -0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9571    0.8423   -1.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5221    0.2643   -1.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7891   -1.0077   -0.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3728   -1.8184   -0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9731   -2.1805   -1.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0104   -3.2243    0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4816   -3.1814    1.5509 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3205   -1.3211    0.5381 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1415   -0.3073    0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5173   -0.7477    0.2773 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2484    0.1240   -0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7352    0.0161   -0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9886    0.3270    1.0789 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7670    1.5526   -0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8956    2.3669   -0.5153 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0735    1.8553    0.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9931    2.1475    1.8699 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1013    0.7601    1.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6042    0.2449    2.4998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6261   -0.4738    0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2056   -2.5057    0.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7151   -2.3976   -1.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9679   -2.3300   -0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6942   -0.4525   -1.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4004    3.1747   -0.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7495    2.8808    0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3295    2.0424    0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0409    1.7893    2.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1305    0.8915    1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6768    0.0522    2.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3486    0.4413   -2.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9451    1.9345   -1.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0290    0.1369   -2.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0492    1.0054   -0.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4799   -1.5882   -1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4019   -1.2996   -2.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0792   -2.4830   -2.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6202   -3.0513   -1.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6881   -3.7135   -0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9384   -3.8000    0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1727   -3.9017    1.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0254    0.1883   -0.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0989   -0.1961   -1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0662   -0.9997   -0.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3026    0.7287   -0.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9410    0.2879    1.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1157    1.8282   -1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0991    2.4840   -1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4936    2.8102    0.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3054    3.0708    1.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1044    1.1950    1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5641    0.0646    2.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0253    0.2415    1.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1505   -1.2128    1.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 13 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 12 29  1  0
  9  2  1  0
 27 18  1  0
 29  9  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 14 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 18 51  1  0
 20 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  0
 26 59  1  0
 27 60  1  0
 28 61  1  0
 29 62  1  0
 29 63  1  0
M  END


  Mrv0541 05061306572D          

 29 31  0  0  0  0            999 V2000
    1.2695    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1825    1.9774    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
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1771    2.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1524    0.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5097    1.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5959    0.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9285    0.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1748    0.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0886    1.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9308    1.7580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8168   -0.1112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3496    0.4526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0147   -0.5172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5074    0.1539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7560    1.9442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3349    1.7948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
 11  1  1  0  0  0  0
 11  6  2  0  0  0  0
 12  2  1  0  0  0  0
 12  7  1  0  0  0  0
 13  4  1  0  0  0  0
 13  8  1  0  0  0  0
 14  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15  9  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 18  1  0  0  0  0
 20  3  1  0  0  0  0
 20 10  1  0  0  0  0
 20 13  1  0  0  0  0
 21  5  1  0  0  0  0
 21  8  1  0  0  0  0
 21 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22  9  1  0  0  0  0
 23 10  1  0  0  0  0
 24 14  2  0  0  0  0
 25 16  1  0  0  0  0
 26 17  1  0  0  0  0
 27 18  1  0  0  0  0
 28 15  1  0  0  0  0
 28 19  1  0  0  0  0
 29 19  1  0  0  0  0
 29 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033150

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CC(=O)C=C(C)C11CCC(C1)C(C)(CO)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H34O8/c1-11-6-14(24)7-12(2)21(11)5-4-13(8-21)20(3,10-23)29-19-18(27)17(26)16(25)15(9-22)28-19/h6,12-13,15-19,22-23,25-27H,4-5,7-10H2,1-3H3

> <INCHI_KEY>
UQEPDFZSKJICHS-UHFFFAOYSA-N

> <FORMULA>
C21H34O8

> <MOLECULAR_WEIGHT>
414.4899

> <EXACT_MASS>
414.225368064

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
43.73019470177509

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1-hydroxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-6,10-dimethylspiro[4.5]dec-6-en-8-one

> <ALOGPS_LOGP>
-0.56

> <JCHEM_LOGP>
-0.16342394366666563

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.173990355065222

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.206992832128737

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810836839339396

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
104.00909999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(1-hydroxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-6,10-dimethylspiro[4.5]dec-6-en-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033150
     RDKit          3D
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside
 63 65  0  0  0  0  0  0  0  0999 V2000
   -3.9047   -1.9989   -0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8046   -0.5379   -0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8480    0.1194   -1.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7871    1.5778   -1.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4013    2.1548   -2.2226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0034    2.3613   -0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1977    1.4697    0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0817    0.9930    1.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6743    0.3054   -0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9571    0.8423   -1.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5221    0.2643   -1.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7891   -1.0077   -0.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3728   -1.8184   -0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9731   -2.1805   -1.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0104   -3.2243    0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4816   -3.1814    1.5509 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3205   -1.3211    0.5381 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1415   -0.3073    0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5173   -0.7477    0.2773 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2484    0.1240   -0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7352    0.0161   -0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9886    0.3270    1.0789 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7670    1.5526   -0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8956    2.3669   -0.5153 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0735    1.8553    0.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9931    2.1475    1.8699 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1013    0.7601    1.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6042    0.2449    2.4998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6261   -0.4738    0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2056   -2.5057    0.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7151   -2.3976   -1.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9679   -2.3300   -0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6942   -0.4525   -1.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4004    3.1747   -0.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7495    2.8808    0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3295    2.0424    0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0409    1.7893    2.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1305    0.8915    1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6768    0.0522    2.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3486    0.4413   -2.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9451    1.9345   -1.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0290    0.1369   -2.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0492    1.0054   -0.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4799   -1.5882   -1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4019   -1.2996   -2.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0792   -2.4830   -2.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6202   -3.0513   -1.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6881   -3.7135   -0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9384   -3.8000    0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1727   -3.9017    1.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0254    0.1883   -0.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0989   -0.1961   -1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0662   -0.9997   -0.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3026    0.7287   -0.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9410    0.2879    1.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1157    1.8282   -1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0991    2.4840   -1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4936    2.8102    0.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3054    3.0708    1.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1044    1.1950    1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5641    0.0646    2.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0253    0.2415    1.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1505   -1.2128    1.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 13 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 12 29  1  0
  9  2  1  0
 27 18  1  0
 29  9  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 14 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 18 51  1  0
 20 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  0
 26 59  1  0
 27 60  1  0
 28 61  1  0
 29 62  1  0
 29 63  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.370   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.370  -1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.341   3.691   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.465  -0.476   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.680   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.680  -0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.465   2.016   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.797   3.908   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.151   1.199   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.140   2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.140  -0.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.450   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.551   3.003   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.712   1.471   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.467   0.566   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.060   1.192   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.899   2.724   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.246   2.445   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -9.204   3.282   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -1.525  -0.208   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.990   0.770   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -8.119   0.845   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -5.627  -0.965   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -2.814   0.287   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -5.145   3.629   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -2.492   3.350   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   12                                                            
CONECT    3   20                                                            
CONECT    4    5   13                                                       
CONECT    5    4   21                                                       
CONECT    6   11   14                                                       
CONECT    7   12   14                                                       
CONECT    8   13   21                                                       
CONECT    9   15   22                                                       
CONECT   10   20   23                                                       
CONECT   11    1    6   21                                                  
CONECT   12    2    7   21                                                  
CONECT   13    4    8   20                                                  
CONECT   14    6    7   24                                                  
CONECT   15    9   16   28                                                  
CONECT   16   15   17   25                                                  
CONECT   17   16   18   26                                                  
CONECT   18   17   19   27                                                  
CONECT   19   18   28   29                                                  
CONECT   20    3   10   13   29                                             
CONECT   21    5    8   11   12                                             
CONECT   22    9                                                            
CONECT   23   10                                                            
CONECT   24   14                                                            
CONECT   25   16                                                            
CONECT   26   17                                                            
CONECT   27   18                                                            
CONECT   28   15   19                                                       
CONECT   29   19   20                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0033150
HETATM    1  C1  UNL     1      -3.905  -1.999  -0.548  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.805  -0.538  -0.646  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.848   0.119  -1.188  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.787   1.578  -1.304  1.00  0.00           C  
HETATM    5  O1  UNL     1      -5.401   2.155  -2.223  1.00  0.00           O  
HETATM    6  C5  UNL     1      -4.003   2.361  -0.340  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.198   1.470   0.590  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.082   0.993   1.708  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.674   0.305  -0.221  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.957   0.842  -1.448  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.522   0.264  -1.304  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.789  -1.008  -0.555  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.373  -1.818  -0.249  1.00  0.00           C  
HETATM   14  C13 UNL     1       0.973  -2.180  -1.660  1.00  0.00           C  
HETATM   15  C14 UNL     1      -0.010  -3.224   0.266  1.00  0.00           C  
HETATM   16  O2  UNL     1      -0.482  -3.181   1.551  1.00  0.00           O  
HETATM   17  O3  UNL     1       1.320  -1.321   0.538  1.00  0.00           O  
HETATM   18  C15 UNL     1       2.142  -0.307   0.230  1.00  0.00           C  
HETATM   19  O4  UNL     1       3.517  -0.748   0.277  1.00  0.00           O  
HETATM   20  C16 UNL     1       4.248   0.124  -0.524  1.00  0.00           C  
HETATM   21  C17 UNL     1       5.735   0.016  -0.241  1.00  0.00           C  
HETATM   22  O5  UNL     1       5.989   0.327   1.079  1.00  0.00           O  
HETATM   23  C18 UNL     1       3.767   1.553  -0.419  1.00  0.00           C  
HETATM   24  O6  UNL     1       4.896   2.367  -0.515  1.00  0.00           O  
HETATM   25  C19 UNL     1       3.074   1.855   0.871  1.00  0.00           C  
HETATM   26  O7  UNL     1       3.993   2.147   1.870  1.00  0.00           O  
HETATM   27  C20 UNL     1       2.101   0.760   1.296  1.00  0.00           C  
HETATM   28  O8  UNL     1       2.604   0.245   2.500  1.00  0.00           O  
HETATM   29  C21 UNL     1      -1.626  -0.474   0.582  1.00  0.00           C  
HETATM   30  H1  UNL     1      -3.206  -2.506   0.101  1.00  0.00           H  
HETATM   31  H2  UNL     1      -3.715  -2.398  -1.586  1.00  0.00           H  
HETATM   32  H3  UNL     1      -4.968  -2.330  -0.347  1.00  0.00           H  
HETATM   33  H4  UNL     1      -5.694  -0.453  -1.519  1.00  0.00           H  
HETATM   34  H5  UNL     1      -3.400   3.175  -0.776  1.00  0.00           H  
HETATM   35  H6  UNL     1      -4.750   2.881   0.331  1.00  0.00           H  
HETATM   36  H7  UNL     1      -2.330   2.042   0.936  1.00  0.00           H  
HETATM   37  H8  UNL     1      -4.041   1.789   2.504  1.00  0.00           H  
HETATM   38  H9  UNL     1      -5.130   0.891   1.354  1.00  0.00           H  
HETATM   39  H10 UNL     1      -3.677   0.052   2.126  1.00  0.00           H  
HETATM   40  H11 UNL     1      -2.349   0.441  -2.388  1.00  0.00           H  
HETATM   41  H12 UNL     1      -1.945   1.934  -1.464  1.00  0.00           H  
HETATM   42  H13 UNL     1      -0.029   0.137  -2.252  1.00  0.00           H  
HETATM   43  H14 UNL     1      -0.049   1.005  -0.602  1.00  0.00           H  
HETATM   44  H15 UNL     1      -1.480  -1.588  -1.272  1.00  0.00           H  
HETATM   45  H16 UNL     1       1.402  -1.300  -2.129  1.00  0.00           H  
HETATM   46  H17 UNL     1       0.079  -2.483  -2.240  1.00  0.00           H  
HETATM   47  H18 UNL     1       1.620  -3.051  -1.569  1.00  0.00           H  
HETATM   48  H19 UNL     1      -0.688  -3.713  -0.461  1.00  0.00           H  
HETATM   49  H20 UNL     1       0.938  -3.800   0.258  1.00  0.00           H  
HETATM   50  H21 UNL     1      -1.173  -3.902   1.641  1.00  0.00           H  
HETATM   51  H22 UNL     1       2.025   0.188  -0.751  1.00  0.00           H  
HETATM   52  H23 UNL     1       4.099  -0.196  -1.576  1.00  0.00           H  
HETATM   53  H24 UNL     1       6.066  -1.000  -0.522  1.00  0.00           H  
HETATM   54  H25 UNL     1       6.303   0.729  -0.871  1.00  0.00           H  
HETATM   55  H26 UNL     1       6.941   0.288   1.289  1.00  0.00           H  
HETATM   56  H27 UNL     1       3.116   1.828  -1.277  1.00  0.00           H  
HETATM   57  H28 UNL     1       5.099   2.484  -1.467  1.00  0.00           H  
HETATM   58  H29 UNL     1       2.494   2.810   0.705  1.00  0.00           H  
HETATM   59  H30 UNL     1       4.305   3.071   1.852  1.00  0.00           H  
HETATM   60  H31 UNL     1       1.104   1.195   1.437  1.00  0.00           H  
HETATM   61  H32 UNL     1       3.564   0.065   2.346  1.00  0.00           H  
HETATM   62  H33 UNL     1      -1.025   0.242   1.151  1.00  0.00           H  
HETATM   63  H34 UNL     1      -2.151  -1.213   1.174  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    3    9
CONECT    3    4   33
CONECT    4    5    5    6
CONECT    6    7   34   35
CONECT    7    8    9   36
CONECT    8   37   38   39
CONECT    9   10   29
CONECT   10   11   40   41
CONECT   11   12   42   43
CONECT   12   13   29   44
CONECT   13   14   15   17
CONECT   14   45   46   47
CONECT   15   16   48   49
CONECT   16   50
CONECT   17   18
CONECT   18   19   27   51
CONECT   19   20
CONECT   20   21   23   52
CONECT   21   22   53   54
CONECT   22   55
CONECT   23   24   25   56
CONECT   24   57
CONECT   25   26   27   58
CONECT   26   59
CONECT   27   28   60
CONECT   28   61
CONECT   29   62   63
END

HMDB0033150
     RDKit          3D
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside
 63 65  0  0  0  0  0  0  0  0999 V2000
   -3.9047   -1.9989   -0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8046   -0.5379   -0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8480    0.1194   -1.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7871    1.5778   -1.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4013    2.1548   -2.2226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0034    2.3613   -0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1977    1.4697    0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0817    0.9930    1.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6743    0.3054   -0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9571    0.8423   -1.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5221    0.2643   -1.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7891   -1.0077   -0.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3728   -1.8184   -0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9731   -2.1805   -1.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0104   -3.2243    0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4816   -3.1814    1.5509 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3205   -1.3211    0.5381 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1415   -0.3073    0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5173   -0.7477    0.2773 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2484    0.1240   -0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7352    0.0161   -0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9886    0.3270    1.0789 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7670    1.5526   -0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8956    2.3669   -0.5153 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0735    1.8553    0.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9931    2.1475    1.8699 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1013    0.7601    1.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6042    0.2449    2.4998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6261   -0.4738    0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2056   -2.5057    0.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7151   -2.3976   -1.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9679   -2.3300   -0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6942   -0.4525   -1.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4004    3.1747   -0.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7495    2.8808    0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3295    2.0424    0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0409    1.7893    2.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1305    0.8915    1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6768    0.0522    2.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3486    0.4413   -2.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9451    1.9345   -1.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0290    0.1369   -2.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0492    1.0054   -0.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4799   -1.5882   -1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4019   -1.2996   -2.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0792   -2.4830   -2.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6202   -3.0513   -1.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6881   -3.7135   -0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9384   -3.8000    0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1727   -3.9017    1.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0254    0.1883   -0.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0989   -0.1961   -1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0662   -0.9997   -0.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3026    0.7287   -0.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9410    0.2879    1.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1157    1.8282   -1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0991    2.4840   -1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4936    2.8102    0.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3054    3.0708    1.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1044    1.1950    1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5641    0.0646    2.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0253    0.2415    1.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1505   -1.2128    1.1737 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
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 29 63  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₃₄O₈

Average Molecular Weight

414.4899

Monoisotopic Molecular Weight

414.225368064

IUPAC Name

2-(1-hydroxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-6,10-dimethylspiro[4.5]dec-6-en-8-one

Traditional Name

2-(1-hydroxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-6,10-dimethylspiro[4.5]dec-6-en-8-one

CAS Registry Number

Not Available

SMILES

CC1CC(=O)C=C(C)C11CCC(C1)C(C)(CO)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C21H34O8/c1-11-6-14(24)7-12(2)21(11)5-4-13(8-21)20(3,10-23)29-19-18(27)17(26)16(25)15(9-22)28-19/h6,12-13,15-19,22-23,25-27H,4-5,7-10H2,1-3H3

InChI Key

UQEPDFZSKJICHS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

Terpene glycoside
Spirovetivane-type sesquiterpenoid
Sesquiterpenoid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Cyclohexenone
Monosaccharide
Oxane
Ketone
Cyclic ketone
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Primary alcohol
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0033150)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033150)

Source

Endogenous

Endogenous (HMDB: HMDB0033150)

Plant

Plant (HMDB: HMDB0033150)

Animal

Animal (HMDB: HMDB0033150)

Exogenous

Food

Food (HMDB: HMDB0033150)

Vegetable

Tuber

Potato (FooDB: FOOD00175)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0033150)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0033150)

Cellular process

Cell signaling (HMDB: HMDB0033150)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0033150)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0033150)

Nutrient

Nutrient (HMDB: HMDB0033150)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0033150)

Emulsifier (HMDB: HMDB0033150)

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	2.12 g/L	ALOGPS
logP	-0.56	ALOGPS
logP	-0.16	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.68 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	104.01 m³·mol⁻¹	ChemAxon
Polarizability	43.73 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]+	198.811	31661259
DarkChem	[M-H]-	191.041	31661259
DeepCCS	[M-2H]-	228.798	30932474
DeepCCS	[M+Na]+	204.026	30932474
AllCCS	[M+H]+	201.0	32859911
AllCCS	[M+H-H2O]+	198.8	32859911
AllCCS	[M+NH4]+	203.1	32859911
AllCCS	[M+Na]+	203.7	32859911
AllCCS	[M-H]-	197.3	32859911
AllCCS	[M+Na-2H]-	198.2	32859911
AllCCS	[M+HCOO]-	199.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside	CC1CC(=O)C=C(C)C11CCC(C1)C(C)(CO)OC1OC(CO)C(O)C(O)C1O	4179.9	Standard polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside	CC1CC(=O)C=C(C)C11CCC(C1)C(C)(CO)OC1OC(CO)C(O)C(O)C1O	3191.6	Standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside	CC1CC(=O)C=C(C)C11CCC(C1)C(C)(CO)OC1OC(CO)C(O)C(O)C1O	3543.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,1TMS,isomer #1	CC1=CC(=O)CC(C)C12CCC(C(C)(CO[Si](C)(C)C)OC1OC(CO)C(O)C(O)C1O)C2	3441.0	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,1TMS,isomer #2	CC1=CC(=O)CC(C)C12CCC(C(C)(CO)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C2	3413.7	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,1TMS,isomer #3	CC1=CC(=O)CC(C)C12CCC(C(C)(CO)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C2	3401.7	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,1TMS,isomer #4	CC1=CC(=O)CC(C)C12CCC(C(C)(CO)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C2	3390.3	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,1TMS,isomer #5	CC1=CC(=O)CC(C)C12CCC(C(C)(CO)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C2	3384.4	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,1TMS,isomer #6	CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(C(C)(CO)OC1OC(CO)C(O)C(O)C1O)C2	3397.8	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,2TMS,isomer #1	CC1=CC(=O)CC(C)C12CCC(C(C)(CO[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C2	3379.2	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,2TMS,isomer #10	CC1=CC(=O)CC(C)C12CCC(C(C)(CO)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C2	3332.2	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,2TMS,isomer #11	CC1=CC(=O)CC(C)C12CCC(C(C)(CO)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C2	3337.0	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,2TMS,isomer #12	CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(C(C)(CO)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C2	3331.6	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,2TMS,isomer #13	CC1=CC(=O)CC(C)C12CCC(C(C)(CO)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C2	3349.3	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,2TMS,isomer #14	CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(C(C)(CO)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C2	3299.5	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,2TMS,isomer #15	CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(C(C)(CO)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C2	3319.2	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,2TMS,isomer #2	CC1=CC(=O)CC(C)C12CCC(C(C)(CO[Si](C)(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C2	3366.5	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,2TMS,isomer #3	CC1=CC(=O)CC(C)C12CCC(C(C)(CO[Si](C)(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C2	3339.6	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,2TMS,isomer #4	CC1=CC(=O)CC(C)C12CCC(C(C)(CO[Si](C)(C)C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C2	3342.5	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,2TMS,isomer #5	CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(C(C)(CO[Si](C)(C)C)OC1OC(CO)C(O)C(O)C1O)C2	3341.6	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,2TMS,isomer #6	CC1=CC(=O)CC(C)C12CCC(C(C)(CO)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C2	3361.5	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,2TMS,isomer #7	CC1=CC(=O)CC(C)C12CCC(C(C)(CO)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C2	3358.8	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,2TMS,isomer #8	CC1=CC(=O)CC(C)C12CCC(C(C)(CO)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C2	3350.5	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,2TMS,isomer #9	CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(C(C)(CO)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C2	3336.2	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,3TMS,isomer #1	CC1=CC(=O)CC(C)C12CCC(C(C)(CO[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C2	3293.2	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,3TMS,isomer #10	CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(C(C)(CO[Si](C)(C)C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C2	3241.6	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,3TMS,isomer #11	CC1=CC(=O)CC(C)C12CCC(C(C)(CO)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C2	3292.8	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,3TMS,isomer #12	CC1=CC(=O)CC(C)C12CCC(C(C)(CO)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C2	3277.6	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,3TMS,isomer #13	CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(C(C)(CO)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C2	3258.7	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,3TMS,isomer #14	CC1=CC(=O)CC(C)C12CCC(C(C)(CO)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C2	3296.5	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,3TMS,isomer #15	CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(C(C)(CO)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C2	3244.2	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,3TMS,isomer #16	CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(C(C)(CO)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C2	3254.6	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,3TMS,isomer #17	CC1=CC(=O)CC(C)C12CCC(C(C)(CO)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C2	3300.0	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,3TMS,isomer #18	CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(C(C)(CO)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C2	3249.4	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,3TMS,isomer #19	CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(C(C)(CO)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C2	3257.0	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,3TMS,isomer #2	CC1=CC(=O)CC(C)C12CCC(C(C)(CO[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C2	3287.8	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,3TMS,isomer #20	CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(C(C)(CO)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C2	3262.9	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,3TMS,isomer #3	CC1=CC(=O)CC(C)C12CCC(C(C)(CO[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C2	3279.3	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,3TMS,isomer #4	CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(C(C)(CO[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C2	3252.7	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,3TMS,isomer #5	CC1=CC(=O)CC(C)C12CCC(C(C)(CO[Si](C)(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C2	3270.5	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,3TMS,isomer #6	CC1=CC(=O)CC(C)C12CCC(C(C)(CO[Si](C)(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C2	3273.9	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,3TMS,isomer #7	CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(C(C)(CO[Si](C)(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C2	3250.3	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,3TMS,isomer #8	CC1=CC(=O)CC(C)C12CCC(C(C)(CO[Si](C)(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C2	3284.2	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,3TMS,isomer #9	CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(C(C)(CO[Si](C)(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C2	3227.7	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,4TMS,isomer #1	CC1=CC(=O)CC(C)C12CCC(C(C)(CO[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C2	3243.3	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,4TMS,isomer #10	CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(C(C)(CO[Si](C)(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C2	3181.0	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,4TMS,isomer #11	CC1=CC(=O)CC(C)C12CCC(C(C)(CO)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C2	3245.7	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,4TMS,isomer #12	CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(C(C)(CO)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C2	3205.3	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,4TMS,isomer #13	CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(C(C)(CO)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C2	3183.9	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,4TMS,isomer #14	CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(C(C)(CO)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C2	3199.9	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,4TMS,isomer #15	CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(C(C)(CO)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C2	3210.3	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,4TMS,isomer #2	CC1=CC(=O)CC(C)C12CCC(C(C)(CO[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C2	3213.3	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,4TMS,isomer #3	CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(C(C)(CO[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C2	3193.2	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,4TMS,isomer #4	CC1=CC(=O)CC(C)C12CCC(C(C)(CO[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C2	3238.7	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,4TMS,isomer #5	CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(C(C)(CO[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C2	3184.9	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,4TMS,isomer #6	CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(C(C)(CO[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C2	3179.7	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,4TMS,isomer #7	CC1=CC(=O)CC(C)C12CCC(C(C)(CO[Si](C)(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C2	3236.8	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,4TMS,isomer #8	CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(C(C)(CO[Si](C)(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C2	3183.2	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,4TMS,isomer #9	CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(C(C)(CO[Si](C)(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C2	3191.0	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,5TMS,isomer #1	CC1=CC(=O)CC(C)C12CCC(C(C)(CO[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C2	3212.5	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,5TMS,isomer #2	CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(C(C)(CO[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C2	3143.6	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,5TMS,isomer #3	CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(C(C)(CO[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C2	3129.3	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,5TMS,isomer #4	CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(C(C)(CO[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C2	3135.1	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,5TMS,isomer #5	CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(C(C)(CO[Si](C)(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C2	3137.3	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,5TMS,isomer #6	CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(C(C)(CO)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C2	3162.4	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,6TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(C(C)(CO[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C2	3093.9	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,6TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(C(C)(CO[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C2	3390.0	Standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,1TBDMS,isomer #1	CC1=CC(=O)CC(C)C12CCC(C(C)(CO[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O)C(O)C1O)C2	3682.7	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,1TBDMS,isomer #2	CC1=CC(=O)CC(C)C12CCC(C(C)(CO)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C2	3651.5	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,1TBDMS,isomer #3	CC1=CC(=O)CC(C)C12CCC(C(C)(CO)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C2	3649.1	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,1TBDMS,isomer #4	CC1=CC(=O)CC(C)C12CCC(C(C)(CO)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C2	3636.8	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,1TBDMS,isomer #5	CC1=CC(=O)CC(C)C12CCC(C(C)(CO)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C2	3631.7	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,1TBDMS,isomer #6	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)C12CCC(C(C)(CO)OC1OC(CO)C(O)C(O)C1O)C2	3648.5	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,2TBDMS,isomer #1	CC1=CC(=O)CC(C)C12CCC(C(C)(CO[Si](C)(C)C(C)(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C2	3860.0	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,2TBDMS,isomer #10	CC1=CC(=O)CC(C)C12CCC(C(C)(CO)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C2	3824.7	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,2TBDMS,isomer #11	CC1=CC(=O)CC(C)C12CCC(C(C)(CO)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C2	3825.6	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,2TBDMS,isomer #12	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)C12CCC(C(C)(CO)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C2	3826.4	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,2TBDMS,isomer #13	CC1=CC(=O)CC(C)C12CCC(C(C)(CO)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C2	3839.1	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,2TBDMS,isomer #14	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)C12CCC(C(C)(CO)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C2	3806.3	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,2TBDMS,isomer #15	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)C12CCC(C(C)(CO)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C2	3814.3	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,2TBDMS,isomer #2	CC1=CC(=O)CC(C)C12CCC(C(C)(CO[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C2	3852.6	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,2TBDMS,isomer #3	CC1=CC(=O)CC(C)C12CCC(C(C)(CO[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C2	3834.4	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,2TBDMS,isomer #4	CC1=CC(=O)CC(C)C12CCC(C(C)(CO[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C2	3828.3	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,2TBDMS,isomer #5	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)C12CCC(C(C)(CO[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O)C(O)C1O)C2	3828.0	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,2TBDMS,isomer #6	CC1=CC(=O)CC(C)C12CCC(C(C)(CO)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C2	3835.0	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,2TBDMS,isomer #7	CC1=CC(=O)CC(C)C12CCC(C(C)(CO)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C2	3835.9	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,2TBDMS,isomer #8	CC1=CC(=O)CC(C)C12CCC(C(C)(CO)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C2	3820.0	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,2TBDMS,isomer #9	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)C12CCC(C(C)(CO)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C2	3808.2	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,3TBDMS,isomer #1	CC1=CC(=O)CC(C)C12CCC(C(C)(CO[Si](C)(C)C(C)(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C2	4035.4	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,3TBDMS,isomer #10	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)C12CCC(C(C)(CO[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C2	3963.0	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,3TBDMS,isomer #11	CC1=CC(=O)CC(C)C12CCC(C(C)(CO)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C2	4029.0	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,3TBDMS,isomer #12	CC1=CC(=O)CC(C)C12CCC(C(C)(CO)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C2	4008.9	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,3TBDMS,isomer #13	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)C12CCC(C(C)(CO)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C2	3973.0	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,3TBDMS,isomer #14	CC1=CC(=O)CC(C)C12CCC(C(C)(CO)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C2	4028.2	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,3TBDMS,isomer #15	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)C12CCC(C(C)(CO)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C2	3974.0	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,3TBDMS,isomer #16	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)C12CCC(C(C)(CO)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C2	3966.7	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,3TBDMS,isomer #17	CC1=CC(=O)CC(C)C12CCC(C(C)(CO)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C2	4024.2	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,3TBDMS,isomer #18	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)C12CCC(C(C)(CO)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C2	3978.1	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,3TBDMS,isomer #19	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)C12CCC(C(C)(CO)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C2	3975.6	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,3TBDMS,isomer #2	CC1=CC(=O)CC(C)C12CCC(C(C)(CO[Si](C)(C)C(C)(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C2	4033.1	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,3TBDMS,isomer #20	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)C12CCC(C(C)(CO)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C2	3983.1	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,3TBDMS,isomer #3	CC1=CC(=O)CC(C)C12CCC(C(C)(CO[Si](C)(C)C(C)(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C2	4016.3	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,3TBDMS,isomer #4	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)C12CCC(C(C)(CO[Si](C)(C)C(C)(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C2	3978.0	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,3TBDMS,isomer #5	CC1=CC(=O)CC(C)C12CCC(C(C)(CO[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C2	4009.0	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,3TBDMS,isomer #6	CC1=CC(=O)CC(C)C12CCC(C(C)(CO[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C2	4008.5	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,3TBDMS,isomer #7	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)C12CCC(C(C)(CO[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C2	3974.6	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,3TBDMS,isomer #8	CC1=CC(=O)CC(C)C12CCC(C(C)(CO[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C2	4017.2	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,3TBDMS,isomer #9	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)C12CCC(C(C)(CO[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C2	3956.5	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,4TBDMS,isomer #1	CC1=CC(=O)CC(C)C12CCC(C(C)(CO[Si](C)(C)C(C)(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C2	4228.0	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,4TBDMS,isomer #10	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)C12CCC(C(C)(CO[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C2	4096.3	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,4TBDMS,isomer #11	CC1=CC(=O)CC(C)C12CCC(C(C)(CO)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C2	4198.9	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,4TBDMS,isomer #12	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)C12CCC(C(C)(CO)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C2	4106.6	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,4TBDMS,isomer #13	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)C12CCC(C(C)(CO)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C2	4085.4	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,4TBDMS,isomer #14	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)C12CCC(C(C)(CO)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C2	4104.5	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,4TBDMS,isomer #15	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)C12CCC(C(C)(CO)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C2	4111.3	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,4TBDMS,isomer #2	CC1=CC(=O)CC(C)C12CCC(C(C)(CO[Si](C)(C)C(C)(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C2	4209.4	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,4TBDMS,isomer #3	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)C12CCC(C(C)(CO[Si](C)(C)C(C)(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C2	4105.0	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,4TBDMS,isomer #4	CC1=CC(=O)CC(C)C12CCC(C(C)(CO[Si](C)(C)C(C)(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C2	4225.0	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,4TBDMS,isomer #5	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)C12CCC(C(C)(CO[Si](C)(C)C(C)(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C2	4108.0	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,4TBDMS,isomer #6	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)C12CCC(C(C)(CO[Si](C)(C)C(C)(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C2	4083.2	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,4TBDMS,isomer #7	CC1=CC(=O)CC(C)C12CCC(C(C)(CO[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C2	4190.2	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,4TBDMS,isomer #8	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)C12CCC(C(C)(CO[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C2	4091.6	Semi standard non polar	33892256
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside,4TBDMS,isomer #9	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)C12CCC(C(C)(CO[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C2	4089.9	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 - (4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-05as-4519000000-31babcdd3e0d37d6299f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside GC-MS (3 TMS) - 70eV, Positive	splash10-016r-3723339000-84da39008ce374f8e878	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-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 - (4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside 10V, Negative-QTOF	splash10-0ik9-2484900000-58e68de28509427bee57	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside 20V, Negative-QTOF	splash10-0ul0-1292000000-a65559d7f651ace4457b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside 40V, Negative-QTOF	splash10-0fmi-5290000000-258333bd36d7aff0d897	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside 10V, Negative-QTOF	splash10-03di-0000900000-7b899c9f83b227e05118	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside 20V, Negative-QTOF	splash10-03di-1204900000-857fdf286be86f3a8e82	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside 40V, Negative-QTOF	splash10-0f79-6490200000-311bdc5e75966f817fdc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside 10V, Positive-QTOF	splash10-0uxs-0293300000-5a47321cb8deb4514ac6	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside 20V, Positive-QTOF	splash10-0f79-0591000000-2204de78824b74788b3c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside 40V, Positive-QTOF	splash10-0uy0-1940000000-edc3d909321b54e932b4	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside 10V, Positive-QTOF	splash10-0fri-0191000000-45b01e86a565f4ae60d6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside 20V, Positive-QTOF	splash10-00n0-2960000000-693ab3aaecc4b4088fa7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside 40V, Positive-QTOF	splash10-006t-2910000000-bda2047d5fb7ec7addf8	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011155

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

131751382

PDB ID

Not Available

ChEBI ID

168161

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for (4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside (HMDB0033150)

MOL for HMDB0033150 ((4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside)

3D MOL for HMDB0033150 ((4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside)

3D SDF for HMDB0033150 ((4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside)

3D-SDF for HMDB0033150 ((4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside)

PDB for HMDB0033150 ((4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside)

3D PDB for HMDB0033150 ((4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside)

SMILES for HMDB0033150 ((4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside)

INCHI for HMDB0033150 ((4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside)

Structure for HMDB0033150 ((4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside)

3D Structure for HMDB0033150 ((4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra