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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:14:24 UTC

Update Date

2022-03-07 02:56:41 UTC

HMDB ID

HMDB0040668

Secondary Accession Numbers

HMDB40668

Metabolite Identification

Common Name

Blumenol C glucoside

Description

Blumenol C glucoside belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Based on a literature review a small amount of articles have been published on Blumenol C glucoside.

Structure

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


  Mrv0541 05061312022D          

 26 27  0  0  0  0            999 V2000
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1468    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165    3.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    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
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
 10  1  1  0  0  0  0
 10  7  2  0  0  0  0
 11  2  1  0  0  0  0
 11  5  1  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  6  1  0  0  0  0
 13 10  1  0  0  0  0
 14  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19  3  1  0  0  0  0
 19  4  1  0  0  0  0
 19  8  1  0  0  0  0
 19 13  1  0  0  0  0
 20  9  1  0  0  0  0
 21 12  2  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 11  1  0  0  0  0
 25 18  1  0  0  0  0
 26 14  1  0  0  0  0
 26 18  1  0  0  0  0
M  END

HMDB0040668
     RDKit          3D
Blumenol C glucoside
 58 59  0  0  0  0  0  0  0  0999 V2000
    2.6752    2.3370   -1.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539    1.0538   -0.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0473    0.3120   -1.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5830   -0.9475   -1.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0371   -1.7591   -1.9455 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6066   -1.2922    0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2194   -0.0215    1.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3621    0.9532    0.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0918   -0.2898    2.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9536    0.5269    0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9083   -0.5661    0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6532    0.0174   -0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4040   -1.0152   -0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0416   -2.1483   -1.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5425   -0.3829   -1.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6029   -0.5066   -0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9625    0.7324    0.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2062    1.1689    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4153    2.5678    0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3130    2.6215    1.9013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1998    0.2015    0.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4904    0.6825    0.5925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0605   -1.0929   -0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0759   -1.2183   -1.0654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7286   -1.2982   -0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4365   -2.6823   -0.6654 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2664    2.2066   -2.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4551    3.1512   -1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8945    2.6444   -0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2702    0.6913   -2.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9782   -2.1453    0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6724   -1.4815    0.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9019    0.7987   -0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0974    0.7536    1.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0245    1.9915    1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2354    0.6851    3.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9730   -0.9164    2.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1371   -0.7504    2.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5127    1.3052    1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6990   -0.9855    1.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2675   -1.3520   -0.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8852    0.5654   -1.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2603    0.7588    0.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6072   -1.4792    0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8035   -2.4279   -2.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9536   -1.8844   -1.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -3.0709   -0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2199   -1.0885    0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3109    1.1415   -1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5903    3.1910    0.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4061    2.9176    0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9083    1.9878    2.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8653    0.0123    1.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6324    1.3112   -0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2709   -1.9176    0.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2243   -0.3611   -1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7863   -1.0451   -1.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1455   -3.1616   -1.1298 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
  7 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
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 10  2  1  0
 25 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  6 31  1  0
  6 32  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 14 47  1  0
 16 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
 24 56  1  0
 25 57  1  0
 26 58  1  0
M  END


  Mrv0541 05061312022D          

 26 27  0  0  0  0            999 V2000
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1468    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165    3.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    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
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
 10  1  1  0  0  0  0
 10  7  2  0  0  0  0
 11  2  1  0  0  0  0
 11  5  1  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  6  1  0  0  0  0
 13 10  1  0  0  0  0
 14  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19  3  1  0  0  0  0
 19  4  1  0  0  0  0
 19  8  1  0  0  0  0
 19 13  1  0  0  0  0
 20  9  1  0  0  0  0
 21 12  2  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 11  1  0  0  0  0
 25 18  1  0  0  0  0
 26 14  1  0  0  0  0
 26 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040668

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC1C(C)=CC(=O)CC1(C)C)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H32O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h7,11,13-18,20,22-24H,5-6,8-9H2,1-4H3

> <INCHI_KEY>
NYLNHNDMNOPWAZ-UHFFFAOYSA-N

> <FORMULA>
C19H32O7

> <MOLECULAR_WEIGHT>
372.4532

> <EXACT_MASS>
372.214803378

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
40.128769470826484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5,5-trimethyl-4-(3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)cyclohex-2-en-1-one

> <ALOGPS_LOGP>
0.49

> <JCHEM_LOGP>
0.7016624309999998

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200101151262285

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210589935123775

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083540276164

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
95.1578

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5,5-trimethyl-4-(3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)cyclohex-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040668
     RDKit          3D
Blumenol C glucoside
 58 59  0  0  0  0  0  0  0  0999 V2000
    2.6752    2.3370   -1.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539    1.0538   -0.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0473    0.3120   -1.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5830   -0.9475   -1.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0371   -1.7591   -1.9455 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6066   -1.2922    0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2194   -0.0215    1.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3621    0.9532    0.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0918   -0.2898    2.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9536    0.5269    0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9083   -0.5661    0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6532    0.0174   -0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4040   -1.0152   -0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0416   -2.1483   -1.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5425   -0.3829   -1.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6029   -0.5066   -0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9625    0.7324    0.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2062    1.1689    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4153    2.5678    0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3130    2.6215    1.9013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1998    0.2015    0.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4904    0.6825    0.5925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0605   -1.0929   -0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0759   -1.2183   -1.0654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7286   -1.2982   -0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4365   -2.6823   -0.6654 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2664    2.2066   -2.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4551    3.1512   -1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8945    2.6444   -0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2702    0.6913   -2.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9782   -2.1453    0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6724   -1.4815    0.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9019    0.7987   -0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0974    0.7536    1.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0245    1.9915    1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2354    0.6851    3.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9730   -0.9164    2.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1371   -0.7504    2.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5127    1.3052    1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6990   -0.9855    1.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2675   -1.3520   -0.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8852    0.5654   -1.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2603    0.7588    0.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6072   -1.4792    0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8035   -2.4279   -2.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9536   -1.8844   -1.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -3.0709   -0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2199   -1.0885    0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3109    1.1415   -1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5903    3.1910    0.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4061    2.9176    0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9083    1.9878    2.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8653    0.0123    1.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6324    1.3112   -0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2709   -1.9176    0.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2243   -0.3611   -1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7863   -1.0451   -1.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1455   -3.1616   -1.1298 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
  7 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
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 10  2  1  0
 25 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  6 31  1  0
  6 32  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 14 47  1  0
 16 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
 24 56  1  0
 25 57  1  0
 26 58  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   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.141   9.147   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.151   7.433   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335   7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.668   0.770   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -6.668   8.470   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       8.002   3.080   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.335   7.700   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   11                                                            
CONECT    3   19                                                            
CONECT    4   19                                                            
CONECT    5    6   11                                                       
CONECT    6    5   13                                                       
CONECT    7   10   12                                                       
CONECT    8   12   19                                                       
CONECT    9   14   20                                                       
CONECT   10    1    7   13                                                  
CONECT   11    2    5   25                                                  
CONECT   12    7    8   21                                                  
CONECT   13    6   10   19                                                  
CONECT   14    9   15   26                                                  
CONECT   15   14   16   22                                                  
CONECT   16   15   17   23                                                  
CONECT   17   16   18   24                                                  
CONECT   18   17   25   26                                                  
CONECT   19    3    4    8   13                                             
CONECT   20    9                                                            
CONECT   21   12                                                            
CONECT   22   15                                                            
CONECT   23   16                                                            
CONECT   24   17                                                            
CONECT   25   11   18                                                       
CONECT   26   14   18                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0040668
HETATM    1  C1  UNL     1       2.675   2.337  -1.277  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.254   1.054  -0.844  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.047   0.312  -1.601  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.583  -0.948  -1.105  1.00  0.00           C  
HETATM    5  O1  UNL     1       5.037  -1.759  -1.946  1.00  0.00           O  
HETATM    6  C5  UNL     1       4.607  -1.292   0.343  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.219  -0.022   1.094  1.00  0.00           C  
HETATM    8  C7  UNL     1       5.362   0.953   0.905  1.00  0.00           C  
HETATM    9  C8  UNL     1       4.092  -0.290   2.578  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.954   0.527   0.515  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.908  -0.566   0.330  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.653   0.017  -0.315  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.404  -1.015  -0.519  1.00  0.00           C  
HETATM   14  C13 UNL     1       0.042  -2.148  -1.412  1.00  0.00           C  
HETATM   15  O2  UNL     1      -1.543  -0.383  -1.010  1.00  0.00           O  
HETATM   16  C14 UNL     1      -2.603  -0.507  -0.115  1.00  0.00           C  
HETATM   17  O3  UNL     1      -2.962   0.732   0.370  1.00  0.00           O  
HETATM   18  C15 UNL     1      -4.206   1.169   0.007  1.00  0.00           C  
HETATM   19  C16 UNL     1      -4.415   2.568   0.511  1.00  0.00           C  
HETATM   20  O4  UNL     1      -4.313   2.621   1.901  1.00  0.00           O  
HETATM   21  C17 UNL     1      -5.200   0.202   0.666  1.00  0.00           C  
HETATM   22  O5  UNL     1      -6.490   0.683   0.592  1.00  0.00           O  
HETATM   23  C18 UNL     1      -5.060  -1.093  -0.097  1.00  0.00           C  
HETATM   24  O6  UNL     1      -6.076  -1.218  -1.065  1.00  0.00           O  
HETATM   25  C19 UNL     1      -3.729  -1.298  -0.706  1.00  0.00           C  
HETATM   26  O7  UNL     1      -3.437  -2.682  -0.665  1.00  0.00           O  
HETATM   27  H1  UNL     1       2.266   2.207  -2.305  1.00  0.00           H  
HETATM   28  H2  UNL     1       3.455   3.151  -1.283  1.00  0.00           H  
HETATM   29  H3  UNL     1       1.895   2.644  -0.583  1.00  0.00           H  
HETATM   30  H4  UNL     1       4.270   0.691  -2.594  1.00  0.00           H  
HETATM   31  H5  UNL     1       3.978  -2.145   0.602  1.00  0.00           H  
HETATM   32  H6  UNL     1       5.672  -1.481   0.603  1.00  0.00           H  
HETATM   33  H7  UNL     1       5.902   0.799  -0.053  1.00  0.00           H  
HETATM   34  H8  UNL     1       6.097   0.754   1.719  1.00  0.00           H  
HETATM   35  H9  UNL     1       5.025   1.991   1.043  1.00  0.00           H  
HETATM   36  H10 UNL     1       4.235   0.685   3.090  1.00  0.00           H  
HETATM   37  H11 UNL     1       4.973  -0.916   2.865  1.00  0.00           H  
HETATM   38  H12 UNL     1       3.137  -0.750   2.848  1.00  0.00           H  
HETATM   39  H13 UNL     1       2.513   1.305   1.170  1.00  0.00           H  
HETATM   40  H14 UNL     1       1.699  -0.985   1.312  1.00  0.00           H  
HETATM   41  H15 UNL     1       2.268  -1.352  -0.366  1.00  0.00           H  
HETATM   42  H16 UNL     1       0.885   0.565  -1.229  1.00  0.00           H  
HETATM   43  H17 UNL     1       0.260   0.759   0.417  1.00  0.00           H  
HETATM   44  H18 UNL     1      -0.607  -1.479   0.488  1.00  0.00           H  
HETATM   45  H19 UNL     1      -0.804  -2.428  -2.086  1.00  0.00           H  
HETATM   46  H20 UNL     1       0.954  -1.884  -1.996  1.00  0.00           H  
HETATM   47  H21 UNL     1       0.292  -3.071  -0.839  1.00  0.00           H  
HETATM   48  H22 UNL     1      -2.220  -1.089   0.751  1.00  0.00           H  
HETATM   49  H23 UNL     1      -4.311   1.142  -1.082  1.00  0.00           H  
HETATM   50  H24 UNL     1      -3.590   3.191   0.114  1.00  0.00           H  
HETATM   51  H25 UNL     1      -5.406   2.918   0.190  1.00  0.00           H  
HETATM   52  H26 UNL     1      -4.908   1.988   2.343  1.00  0.00           H  
HETATM   53  H27 UNL     1      -4.865   0.012   1.703  1.00  0.00           H  
HETATM   54  H28 UNL     1      -6.632   1.311  -0.157  1.00  0.00           H  
HETATM   55  H29 UNL     1      -5.271  -1.918   0.633  1.00  0.00           H  
HETATM   56  H30 UNL     1      -6.224  -0.361  -1.536  1.00  0.00           H  
HETATM   57  H31 UNL     1      -3.786  -1.045  -1.785  1.00  0.00           H  
HETATM   58  H32 UNL     1      -4.146  -3.162  -1.130  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    3   10
CONECT    3    4   30
CONECT    4    5    5    6
CONECT    6    7   31   32
CONECT    7    8    9   10
CONECT    8   33   34   35
CONECT    9   36   37   38
CONECT   10   11   39
CONECT   11   12   40   41
CONECT   12   13   42   43
CONECT   13   14   15   44
CONECT   14   45   46   47
CONECT   15   16
CONECT   16   17   25   48
CONECT   17   18
CONECT   18   19   21   49
CONECT   19   20   50   51
CONECT   20   52
CONECT   21   22   23   53
CONECT   22   54
CONECT   23   24   25   55
CONECT   24   56
CONECT   25   26   57
CONECT   26   58
END

HMDB0040668
     RDKit          3D
Blumenol C glucoside
 58 59  0  0  0  0  0  0  0  0999 V2000
    2.6752    2.3370   -1.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539    1.0538   -0.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0473    0.3120   -1.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5830   -0.9475   -1.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0371   -1.7591   -1.9455 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6066   -1.2922    0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2194   -0.0215    1.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3621    0.9532    0.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0918   -0.2898    2.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9536    0.5269    0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9083   -0.5661    0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6532    0.0174   -0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4040   -1.0152   -0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0416   -2.1483   -1.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5425   -0.3829   -1.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6029   -0.5066   -0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9625    0.7324    0.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2062    1.1689    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4153    2.5678    0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3130    2.6215    1.9013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1998    0.2015    0.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4904    0.6825    0.5925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0605   -1.0929   -0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0759   -1.2183   -1.0654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7286   -1.2982   -0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4365   -2.6823   -0.6654 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2664    2.2066   -2.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4551    3.1512   -1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8945    2.6444   -0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2702    0.6913   -2.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9782   -2.1453    0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6724   -1.4815    0.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9019    0.7987   -0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0974    0.7536    1.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0245    1.9915    1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2354    0.6851    3.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9730   -0.9164    2.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1371   -0.7504    2.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5127    1.3052    1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6990   -0.9855    1.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2675   -1.3520   -0.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8852    0.5654   -1.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2603    0.7588    0.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6072   -1.4792    0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8035   -2.4279   -2.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9536   -1.8844   -1.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -3.0709   -0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2199   -1.0885    0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3109    1.1415   -1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5903    3.1910    0.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4061    2.9176    0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9083    1.9878    2.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8653    0.0123    1.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6324    1.3112   -0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2709   -1.9176    0.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2243   -0.3611   -1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7863   -1.0451   -1.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1455   -3.1616   -1.1298 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
  7 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
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 10  2  1  0
 25 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  6 31  1  0
  6 32  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 14 47  1  0
 16 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
 24 56  1  0
 25 57  1  0
 26 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
9-Hydroxymegastigman-4-en-3-one 9-O-beta-D-glucopyranoside	MeSH

Chemical Formula

C₁₉H₃₂O₇

Average Molecular Weight

372.4532

Monoisotopic Molecular Weight

372.214803378

IUPAC Name

3,5,5-trimethyl-4-(3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)cyclohex-2-en-1-one

Traditional Name

3,5,5-trimethyl-4-(3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)cyclohex-2-en-1-one

CAS Registry Number

62512-23-6

SMILES

CC(CCC1C(C)=CC(=O)CC1(C)C)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C19H32O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h7,11,13-18,20,22-24H,5-6,8-9H2,1-4H3

InChI Key

NYLNHNDMNOPWAZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Sesquiterpenoid
Megastigmane sesquiterpenoid
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Cyclohexenone
Monosaccharide
Oxane
Ketone
Secondary alcohol
Cyclic ketone
Polyol
Organoheterocyclic compound
Acetal
Oxacycle
Primary alcohol
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0040668)

Biofluid or Excreta

Urine (HMDB: HMDB0040668)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040668)

Source

Endogenous

Endogenous (HMDB: HMDB0040668)

Plant

Plant (HMDB: HMDB0040668)

Animal

Animal (HMDB: HMDB0040668)

Exogenous

Food

Food (HMDB: HMDB0040668)

Fruit

Fruits (FooDB: FOOD00871)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0040668)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0040668)

Cellular process

Cell signaling (HMDB: HMDB0040668)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0040668)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0040668)

Nutrient

Nutrient (HMDB: HMDB0040668)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040668)

Emulsifier (HMDB: HMDB0040668)

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	2.73 g/L	ALOGPS
logP	0.49	ALOGPS
logP	0.7	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	95.16 m³·mol⁻¹	ChemAxon
Polarizability	40.13 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	187.287	31661259
DarkChem	[M-H]-	184.195	31661259
DeepCCS	[M+H]+	188.885	30932474
DeepCCS	[M-H]-	186.527	30932474
DeepCCS	[M-2H]-	220.592	30932474
DeepCCS	[M+Na]+	195.888	30932474
AllCCS	[M+H]+	193.6	32859911
AllCCS	[M+H-H2O]+	191.0	32859911
AllCCS	[M+NH4]+	196.0	32859911
AllCCS	[M+Na]+	196.6	32859911
AllCCS	[M-H]-	189.4	32859911
AllCCS	[M+Na-2H]-	190.4	32859911
AllCCS	[M+HCOO]-	191.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Blumenol C glucoside	CC(CCC1C(C)=CC(=O)CC1(C)C)OC1OC(CO)C(O)C(O)C1O	4059.2	Standard polar	33892256
Blumenol C glucoside	CC(CCC1C(C)=CC(=O)CC1(C)C)OC1OC(CO)C(O)C(O)C1O	2694.8	Standard non polar	33892256
Blumenol C glucoside	CC(CCC1C(C)=CC(=O)CC1(C)C)OC1OC(CO)C(O)C(O)C1O	3015.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Blumenol C glucoside,1TMS,isomer #1	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	2987.6	Semi standard non polar	33892256
Blumenol C glucoside,1TMS,isomer #2	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	2976.4	Semi standard non polar	33892256
Blumenol C glucoside,1TMS,isomer #3	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	2958.9	Semi standard non polar	33892256
Blumenol C glucoside,1TMS,isomer #4	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	2958.8	Semi standard non polar	33892256
Blumenol C glucoside,1TMS,isomer #5	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(CO)C(O)C(O)C1O	2957.5	Semi standard non polar	33892256
Blumenol C glucoside,2TMS,isomer #1	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2928.6	Semi standard non polar	33892256
Blumenol C glucoside,2TMS,isomer #10	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	2852.5	Semi standard non polar	33892256
Blumenol C glucoside,2TMS,isomer #2	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2925.4	Semi standard non polar	33892256
Blumenol C glucoside,2TMS,isomer #3	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2912.2	Semi standard non polar	33892256
Blumenol C glucoside,2TMS,isomer #4	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	2859.4	Semi standard non polar	33892256
Blumenol C glucoside,2TMS,isomer #5	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2905.5	Semi standard non polar	33892256
Blumenol C glucoside,2TMS,isomer #6	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2904.2	Semi standard non polar	33892256
Blumenol C glucoside,2TMS,isomer #7	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	2862.5	Semi standard non polar	33892256
Blumenol C glucoside,2TMS,isomer #8	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2922.3	Semi standard non polar	33892256
Blumenol C glucoside,2TMS,isomer #9	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	2850.3	Semi standard non polar	33892256
Blumenol C glucoside,3TMS,isomer #1	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2878.5	Semi standard non polar	33892256
Blumenol C glucoside,3TMS,isomer #10	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2797.8	Semi standard non polar	33892256
Blumenol C glucoside,3TMS,isomer #2	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2872.1	Semi standard non polar	33892256
Blumenol C glucoside,3TMS,isomer #3	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2801.4	Semi standard non polar	33892256
Blumenol C glucoside,3TMS,isomer #4	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2878.9	Semi standard non polar	33892256
Blumenol C glucoside,3TMS,isomer #5	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2794.8	Semi standard non polar	33892256
Blumenol C glucoside,3TMS,isomer #6	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2797.5	Semi standard non polar	33892256
Blumenol C glucoside,3TMS,isomer #7	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2867.6	Semi standard non polar	33892256
Blumenol C glucoside,3TMS,isomer #8	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2790.5	Semi standard non polar	33892256
Blumenol C glucoside,3TMS,isomer #9	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2801.3	Semi standard non polar	33892256
Blumenol C glucoside,4TMS,isomer #1	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2849.5	Semi standard non polar	33892256
Blumenol C glucoside,4TMS,isomer #2	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2784.4	Semi standard non polar	33892256
Blumenol C glucoside,4TMS,isomer #3	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2788.6	Semi standard non polar	33892256
Blumenol C glucoside,4TMS,isomer #4	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2773.5	Semi standard non polar	33892256
Blumenol C glucoside,4TMS,isomer #5	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2775.3	Semi standard non polar	33892256
Blumenol C glucoside,5TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2765.4	Semi standard non polar	33892256
Blumenol C glucoside,5TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3034.7	Standard non polar	33892256
Blumenol C glucoside,1TBDMS,isomer #1	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3222.4	Semi standard non polar	33892256
Blumenol C glucoside,1TBDMS,isomer #2	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3217.2	Semi standard non polar	33892256
Blumenol C glucoside,1TBDMS,isomer #3	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3188.3	Semi standard non polar	33892256
Blumenol C glucoside,1TBDMS,isomer #4	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3200.5	Semi standard non polar	33892256
Blumenol C glucoside,1TBDMS,isomer #5	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(CO)C(O)C(O)C1O	3183.9	Semi standard non polar	33892256
Blumenol C glucoside,2TBDMS,isomer #1	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3405.5	Semi standard non polar	33892256
Blumenol C glucoside,2TBDMS,isomer #10	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3337.3	Semi standard non polar	33892256
Blumenol C glucoside,2TBDMS,isomer #2	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3398.1	Semi standard non polar	33892256
Blumenol C glucoside,2TBDMS,isomer #3	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3399.2	Semi standard non polar	33892256
Blumenol C glucoside,2TBDMS,isomer #4	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3322.0	Semi standard non polar	33892256
Blumenol C glucoside,2TBDMS,isomer #5	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3384.1	Semi standard non polar	33892256
Blumenol C glucoside,2TBDMS,isomer #6	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3389.0	Semi standard non polar	33892256
Blumenol C glucoside,2TBDMS,isomer #7	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3339.6	Semi standard non polar	33892256
Blumenol C glucoside,2TBDMS,isomer #8	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3397.4	Semi standard non polar	33892256
Blumenol C glucoside,2TBDMS,isomer #9	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3317.3	Semi standard non polar	33892256
Blumenol C glucoside,3TBDMS,isomer #1	CC1=CC(=O)CC(C)(C)C1CCC(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	3601.5	Semi standard non polar	33892256
Blumenol C glucoside,3TBDMS,isomer #10	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3501.2	Semi standard non polar	33892256
Blumenol C glucoside,3TBDMS,isomer #2	CC1=CC(=O)CC(C)(C)C1CCC(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	3607.8	Semi standard non polar	33892256
Blumenol C glucoside,3TBDMS,isomer #3	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3482.4	Semi standard non polar	33892256
Blumenol C glucoside,3TBDMS,isomer #4	CC1=CC(=O)CC(C)(C)C1CCC(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	3600.8	Semi standard non polar	33892256
Blumenol C glucoside,3TBDMS,isomer #5	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3489.0	Semi standard non polar	33892256
Blumenol C glucoside,3TBDMS,isomer #6	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3484.6	Semi standard non polar	33892256
Blumenol C glucoside,3TBDMS,isomer #7	CC1=CC(=O)CC(C)(C)C1CCC(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	3600.8	Semi standard non polar	33892256
Blumenol C glucoside,3TBDMS,isomer #8	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3499.2	Semi standard non polar	33892256
Blumenol C glucoside,3TBDMS,isomer #9	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3500.9	Semi standard non polar	33892256
Blumenol C glucoside,4TBDMS,isomer #1	CC1=CC(=O)CC(C)(C)C1CCC(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[Si](C)(C)C(C)(C)C	3834.8	Semi standard non polar	33892256
Blumenol C glucoside,4TBDMS,isomer #2	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1CCC(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	3668.7	Semi standard non polar	33892256
Blumenol C glucoside,4TBDMS,isomer #3	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1CCC(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	3649.9	Semi standard non polar	33892256
Blumenol C glucoside,4TBDMS,isomer #4	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1CCC(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	3660.1	Semi standard non polar	33892256
Blumenol C glucoside,4TBDMS,isomer #5	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1CCC(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	3653.1	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 - Blumenol C glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0abi-9847000000-23bb4f708a188507d5c8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Blumenol C glucoside GC-MS (4 TMS) - 70eV, Positive	splash10-0002-2511239000-f503c4c9560c058fbc9a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Blumenol C glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Blumenol C 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 - Blumenol C glucoside 10V, Positive-QTOF	splash10-08ml-0869000000-0def014555b9bd3d4ebc	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blumenol C glucoside 20V, Positive-QTOF	splash10-03dl-1930000000-9c665001401adfdd1738	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blumenol C glucoside 40V, Positive-QTOF	splash10-0006-2910000000-5f282618512d71e9dc76	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blumenol C glucoside 10V, Positive-QTOF	splash10-08ml-0869000000-0def014555b9bd3d4ebc	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blumenol C glucoside 20V, Positive-QTOF	splash10-03dl-1930000000-9c665001401adfdd1738	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blumenol C glucoside 40V, Positive-QTOF	splash10-0006-2910000000-5f282618512d71e9dc76	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blumenol C glucoside 10V, Negative-QTOF	splash10-05fr-1559000000-abcb1daa3a301e0f317f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blumenol C glucoside 20V, Negative-QTOF	splash10-0a4i-2692000000-6dd457abb3b2cf4445da	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blumenol C glucoside 40V, Negative-QTOF	splash10-0a4l-7960000000-2e645165be05cd17f10e	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blumenol C glucoside 10V, Negative-QTOF	splash10-05fr-1559000000-abcb1daa3a301e0f317f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blumenol C glucoside 20V, Negative-QTOF	splash10-0a4i-2692000000-6dd457abb3b2cf4445da	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blumenol C glucoside 40V, Negative-QTOF	splash10-0a4l-7960000000-2e645165be05cd17f10e	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blumenol C glucoside 10V, Positive-QTOF	splash10-01pc-0944000000-d1c0989fe391ffcc0a22	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blumenol C glucoside 20V, Positive-QTOF	splash10-0f9i-1932000000-e0655a605debc58780ef	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blumenol C glucoside 40V, Positive-QTOF	splash10-00dr-5690000000-65fccfdcbec879d3a7a7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blumenol C glucoside 10V, Negative-QTOF	splash10-0ab9-0396000000-78e03fdff4d43f8cbdd0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blumenol C glucoside 20V, Negative-QTOF	splash10-05g0-9424000000-05629afd8590c2f62dea	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blumenol C glucoside 40V, Negative-QTOF	splash10-0a4l-9500000000-4e04cfd9bdd8b4f91647	2021-09-24	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

FDB020465

KNApSAcK ID

C00048337

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

14135394

PDB ID

Not Available

ChEBI ID

Not Available

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 Blumenol C glucoside (HMDB0040668)

MOL for HMDB0040668 (Blumenol C glucoside)

3D MOL for HMDB0040668 (Blumenol C glucoside)

3D SDF for HMDB0040668 (Blumenol C glucoside)

3D-SDF for HMDB0040668 (Blumenol C glucoside)

PDB for HMDB0040668 (Blumenol C glucoside)

3D PDB for HMDB0040668 (Blumenol C glucoside)

SMILES for HMDB0040668 (Blumenol C glucoside)

INCHI for HMDB0040668 (Blumenol C glucoside)

Structure for HMDB0040668 (Blumenol C glucoside)

3D Structure for HMDB0040668 (Blumenol C glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra