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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:10:27 UTC

Update Date

2022-03-07 02:56:39 UTC

HMDB ID

HMDB0040614

Secondary Accession Numbers

HMDB40614

Metabolite Identification

Common Name

Dihydroroseoside

Description

Dihydroroseoside 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 Dihydroroseoside.

Structure

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

  Mrv0541 05061311592D          

 27 28  0  0  0  0            999 V2000
    4.1027    5.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0828    7.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468    5.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771    6.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    7.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    4.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    4.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6812   11.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    5.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953    8.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    4.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3990   10.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5865   10.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3044    9.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8347    9.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6471    9.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    5.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    5.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1509   12.2554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    3.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0562   11.3369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5081    9.7864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525    8.5224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2040    6.6265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1774    8.8090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293   10.2162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
 10  1  1  0  0  0  0
 10  7  1  0  0  0  0
 11  2  1  0  0  0  0
 11  5  1  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 13  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  3  1  0  0  0  0
 18  4  1  0  0  0  0
 18  8  1  0  0  0  0
 19  6  1  0  0  0  0
 19 10  1  0  0  0  0
 19 18  1  0  0  0  0
 20  9  1  0  0  0  0
 21 12  2  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25 19  1  0  0  0  0
 26 11  1  0  0  0  0
 26 17  1  0  0  0  0
 27 13  1  0  0  0  0
 27 17  1  0  0  0  0
M  END

HMDB0040614
     RDKit          3D
Dihydroroseoside
 59 60  0  0  0  0  0  0  0  0999 V2000
    1.1072    0.6127    3.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8990   -0.0280    1.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5870   -0.2313    1.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2737    0.1473    0.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7479   -0.0403    0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2927   -0.3678    1.8509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3390    1.2679    0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5618    1.9899   -0.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7856    1.1825   -0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1524   -0.1749   -0.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2862   -0.6050   -0.6057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0710   -0.9858   -1.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9867   -1.1740   -0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7107   -1.5307   -1.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3270   -2.4411    0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2710    0.8177    0.8824 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2656    0.2783    0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3764    1.1139    0.1848 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5216    0.5224   -0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3345   -0.1262    0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7093    0.8339    1.7266 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2677   -0.4528   -1.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1409   -1.7663   -0.9915 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785   -0.0197   -2.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4066    1.1616   -2.9089 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8606    0.2551   -1.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2960    1.4823   -1.7184 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1570    0.5517    3.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6798    1.6213    3.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5217   -0.0345    3.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4519   -0.9728    1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1089   -0.7143    2.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7300    0.6312   -0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8681    0.3448    2.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3150    1.9312    1.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3709    1.4120   -1.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5997    2.4294   -0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1685    2.8764   -1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4805    1.4991    0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0210    1.8923   -1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4644   -2.0010   -1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6860   -0.5382   -2.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8728   -2.5795   -1.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8611   -1.4936   -0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6210   -0.8611   -1.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9013   -3.1316   -0.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9822   -2.1877    1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4300   -2.9388    0.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5802   -0.7270    0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    1.3549   -0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2513   -0.5671    0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7300   -0.9284    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8328    1.6948    1.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1482   -0.4326   -2.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9309   -1.9960   -0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8476   -0.7659   -3.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0815    1.6901   -2.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1317   -0.5672   -1.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5707    1.7868   -2.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 13  5  1  0
 26 17  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  4 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 12 41  1  0
 12 42  1  0
 14 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 15 48  1  0
 17 49  1  0
 19 50  1  0
 20 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
 27 59  1  0
M  END

  Mrv0541 05061311592D          

 27 28  0  0  0  0            999 V2000
    4.1027    5.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0828    7.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468    5.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771    6.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    7.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    4.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    4.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6812   11.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    5.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953    8.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    4.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3990   10.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5865   10.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3044    9.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8347    9.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6471    9.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    5.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    5.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1509   12.2554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    3.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0562   11.3369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5081    9.7864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525    8.5224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2040    6.6265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1774    8.8090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293   10.2162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
 10  1  1  0  0  0  0
 10  7  1  0  0  0  0
 11  2  1  0  0  0  0
 11  5  1  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 13  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  3  1  0  0  0  0
 18  4  1  0  0  0  0
 18  8  1  0  0  0  0
 19  6  1  0  0  0  0
 19 10  1  0  0  0  0
 19 18  1  0  0  0  0
 20  9  1  0  0  0  0
 21 12  2  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25 19  1  0  0  0  0
 26 11  1  0  0  0  0
 26 17  1  0  0  0  0
 27 13  1  0  0  0  0
 27 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040614

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(OC1OC(CO)C(O)C(O)C1O)\C=C\C1(O)C(C)CC(=O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H32O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-6,10-11,13-17,20,22-25H,7-9H2,1-4H3/b6-5+

> <INCHI_KEY>
QFTPTUOKFIIFJH-AATRIKPKSA-N

> <FORMULA>
C19H32O8

> <MOLECULAR_WEIGHT>
388.4526

> <EXACT_MASS>
388.209718

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
40.89952260570858

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.18

> <JCHEM_LOGP>
-0.38395600566666693

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.11128427494766

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.198761382320248

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083681947399

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
96.5908

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.49e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040614
     RDKit          3D
Dihydroroseoside
 59 60  0  0  0  0  0  0  0  0999 V2000
    1.1072    0.6127    3.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8990   -0.0280    1.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5870   -0.2313    1.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2737    0.1473    0.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7479   -0.0403    0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2927   -0.3678    1.8509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3390    1.2679    0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5618    1.9899   -0.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7856    1.1825   -0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1524   -0.1749   -0.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2862   -0.6050   -0.6057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0710   -0.9858   -1.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9867   -1.1740   -0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7107   -1.5307   -1.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3270   -2.4411    0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2710    0.8177    0.8824 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2656    0.2783    0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3764    1.1139    0.1848 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5216    0.5224   -0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3345   -0.1262    0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7093    0.8339    1.7266 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2677   -0.4528   -1.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1409   -1.7663   -0.9915 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785   -0.0197   -2.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4066    1.1616   -2.9089 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8606    0.2551   -1.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2960    1.4823   -1.7184 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1570    0.5517    3.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6798    1.6213    3.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5217   -0.0345    3.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4519   -0.9728    1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1089   -0.7143    2.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7300    0.6312   -0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8681    0.3448    2.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3150    1.9312    1.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3709    1.4120   -1.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5997    2.4294   -0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1685    2.8764   -1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4805    1.4991    0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0210    1.8923   -1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4644   -2.0010   -1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6860   -0.5382   -2.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8728   -2.5795   -1.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8611   -1.4936   -0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6210   -0.8611   -1.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9013   -3.1316   -0.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9822   -2.1877    1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4300   -2.9388    0.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5802   -0.7270    0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    1.3549   -0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2513   -0.5671    0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7300   -0.9284    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8328    1.6948    1.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1482   -0.4326   -2.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9309   -1.9960   -0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8476   -0.7659   -3.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0815    1.6901   -2.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1317   -0.5672   -1.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5707    1.7868   -2.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 13  5  1  0
 26 17  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  4 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 12 41  1  0
 12 42  1  0
 14 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 15 48  1  0
 17 49  1  0
 19 50  1  0
 20 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
 27 59  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       7.658  11.190   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.021  14.729   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.141  10.152   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.131  11.867   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.528  13.817   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  12.369   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.325   8.880   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.657   8.880   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.138  21.697   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.325  10.420   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.538  14.996   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.991   8.110   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.611  20.250   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.095  19.982   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.568  18.535   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.558  17.356   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.075  17.623   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.657  10.420   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.991  11.190   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.148  22.877   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.991   6.570   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.105  21.162   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -0.948  18.268   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.031  15.908   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.981  12.369   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.064  16.443   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       3.601  19.070   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   11                                                            
CONECT    3   18                                                            
CONECT    4   18                                                            
CONECT    5    6   11                                                       
CONECT    6    5   19                                                       
CONECT    7   10   12                                                       
CONECT    8   12   18                                                       
CONECT    9   13   20                                                       
CONECT   10    1    7   19                                                  
CONECT   11    2    5   26                                                  
CONECT   12    7    8   21                                                  
CONECT   13    9   14   27                                                  
CONECT   14   13   15   22                                                  
CONECT   15   14   16   23                                                  
CONECT   16   15   17   24                                                  
CONECT   17   16   26   27                                                  
CONECT   18    3    4    8   19                                             
CONECT   19    6   10   18   25                                             
CONECT   20    9                                                            
CONECT   21   12                                                            
CONECT   22   14                                                            
CONECT   23   15                                                            
CONECT   24   16                                                            
CONECT   25   19                                                            
CONECT   26   11   17                                                       
CONECT   27   13   17                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

COMPND    HMDB0040614
HETATM    1  C1  UNL     1       1.107   0.613   3.284  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.899  -0.028   1.917  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.587  -0.231   1.793  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.274   0.147   0.746  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.748  -0.040   0.593  1.00  0.00           C  
HETATM    6  O1  UNL     1      -3.293  -0.368   1.851  1.00  0.00           O  
HETATM    7  C6  UNL     1      -3.339   1.268   0.184  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.562   1.990  -0.872  1.00  0.00           C  
HETATM    9  C8  UNL     1      -4.786   1.182  -0.222  1.00  0.00           C  
HETATM   10  C9  UNL     1      -5.152  -0.175  -0.707  1.00  0.00           C  
HETATM   11  O2  UNL     1      -6.286  -0.605  -0.606  1.00  0.00           O  
HETATM   12  C10 UNL     1      -4.071  -0.986  -1.324  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.987  -1.174  -0.321  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.711  -1.531  -1.096  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.327  -2.441   0.477  1.00  0.00           C  
HETATM   16  O3  UNL     1       1.271   0.818   0.882  1.00  0.00           O  
HETATM   17  C14 UNL     1       2.266   0.278   0.074  1.00  0.00           C  
HETATM   18  O4  UNL     1       3.376   1.114   0.185  1.00  0.00           O  
HETATM   19  C15 UNL     1       4.522   0.522  -0.327  1.00  0.00           C  
HETATM   20  C16 UNL     1       5.335  -0.126   0.792  1.00  0.00           C  
HETATM   21  O5  UNL     1       5.709   0.834   1.727  1.00  0.00           O  
HETATM   22  C17 UNL     1       4.268  -0.453  -1.431  1.00  0.00           C  
HETATM   23  O6  UNL     1       4.141  -1.766  -0.992  1.00  0.00           O  
HETATM   24  C18 UNL     1       3.078  -0.020  -2.237  1.00  0.00           C  
HETATM   25  O7  UNL     1       3.407   1.162  -2.909  1.00  0.00           O  
HETATM   26  C19 UNL     1       1.861   0.255  -1.381  1.00  0.00           C  
HETATM   27  O8  UNL     1       1.296   1.482  -1.718  1.00  0.00           O  
HETATM   28  H1  UNL     1       2.157   0.552   3.618  1.00  0.00           H  
HETATM   29  H2  UNL     1       0.680   1.621   3.324  1.00  0.00           H  
HETATM   30  H3  UNL     1       0.522  -0.034   3.998  1.00  0.00           H  
HETATM   31  H4  UNL     1       1.452  -0.973   1.918  1.00  0.00           H  
HETATM   32  H5  UNL     1      -1.109  -0.714   2.610  1.00  0.00           H  
HETATM   33  H6  UNL     1      -0.730   0.631  -0.066  1.00  0.00           H  
HETATM   34  H7  UNL     1      -3.868   0.345   2.206  1.00  0.00           H  
HETATM   35  H8  UNL     1      -3.315   1.931   1.100  1.00  0.00           H  
HETATM   36  H9  UNL     1      -2.371   1.412  -1.780  1.00  0.00           H  
HETATM   37  H10 UNL     1      -1.600   2.429  -0.482  1.00  0.00           H  
HETATM   38  H11 UNL     1      -3.169   2.876  -1.180  1.00  0.00           H  
HETATM   39  H12 UNL     1      -5.481   1.499   0.606  1.00  0.00           H  
HETATM   40  H13 UNL     1      -5.021   1.892  -1.066  1.00  0.00           H  
HETATM   41  H14 UNL     1      -4.464  -2.001  -1.622  1.00  0.00           H  
HETATM   42  H15 UNL     1      -3.686  -0.538  -2.259  1.00  0.00           H  
HETATM   43  H16 UNL     1      -1.873  -2.580  -1.463  1.00  0.00           H  
HETATM   44  H17 UNL     1      -0.861  -1.494  -0.394  1.00  0.00           H  
HETATM   45  H18 UNL     1      -1.621  -0.861  -1.953  1.00  0.00           H  
HETATM   46  H19 UNL     1      -3.901  -3.132  -0.195  1.00  0.00           H  
HETATM   47  H20 UNL     1      -3.982  -2.188   1.313  1.00  0.00           H  
HETATM   48  H21 UNL     1      -2.430  -2.939   0.861  1.00  0.00           H  
HETATM   49  H22 UNL     1       2.580  -0.727   0.402  1.00  0.00           H  
HETATM   50  H23 UNL     1       5.153   1.355  -0.738  1.00  0.00           H  
HETATM   51  H24 UNL     1       6.251  -0.567   0.350  1.00  0.00           H  
HETATM   52  H25 UNL     1       4.730  -0.928   1.281  1.00  0.00           H  
HETATM   53  H26 UNL     1       5.833   1.695   1.249  1.00  0.00           H  
HETATM   54  H27 UNL     1       5.148  -0.433  -2.123  1.00  0.00           H  
HETATM   55  H28 UNL     1       4.931  -1.996  -0.446  1.00  0.00           H  
HETATM   56  H29 UNL     1       2.848  -0.766  -3.039  1.00  0.00           H  
HETATM   57  H30 UNL     1       4.082   1.690  -2.442  1.00  0.00           H  
HETATM   58  H31 UNL     1       1.132  -0.567  -1.590  1.00  0.00           H  
HETATM   59  H32 UNL     1       1.571   1.787  -2.623  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   16   31
CONECT    3    4    4   32
CONECT    4    5   33
CONECT    5    6    7   13
CONECT    6   34
CONECT    7    8    9   35
CONECT    8   36   37   38
CONECT    9   10   39   40
CONECT   10   11   11   12
CONECT   12   13   41   42
CONECT   13   14   15
CONECT   14   43   44   45
CONECT   15   46   47   48
CONECT   16   17
CONECT   17   18   26   49
CONECT   18   19
CONECT   19   20   22   50
CONECT   20   21   51   52
CONECT   21   53
CONECT   22   23   24   54
CONECT   23   55
CONECT   24   25   26   56
CONECT   25   57
CONECT   26   27   58
CONECT   27   59
END

HMDB0040614
     RDKit          3D
Dihydroroseoside
 59 60  0  0  0  0  0  0  0  0999 V2000
    1.1072    0.6127    3.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8990   -0.0280    1.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5870   -0.2313    1.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2737    0.1473    0.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7479   -0.0403    0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2927   -0.3678    1.8509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3390    1.2679    0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5618    1.9899   -0.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7856    1.1825   -0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1524   -0.1749   -0.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2862   -0.6050   -0.6057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0710   -0.9858   -1.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9867   -1.1740   -0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7107   -1.5307   -1.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3270   -2.4411    0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2710    0.8177    0.8824 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2656    0.2783    0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3764    1.1139    0.1848 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5216    0.5224   -0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3345   -0.1262    0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7093    0.8339    1.7266 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2677   -0.4528   -1.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1409   -1.7663   -0.9915 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785   -0.0197   -2.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4066    1.1616   -2.9089 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8606    0.2551   -1.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2960    1.4823   -1.7184 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1570    0.5517    3.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6798    1.6213    3.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5217   -0.0345    3.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4519   -0.9728    1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1089   -0.7143    2.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7300    0.6312   -0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8681    0.3448    2.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3150    1.9312    1.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3709    1.4120   -1.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5997    2.4294   -0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1685    2.8764   -1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4805    1.4991    0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0210    1.8923   -1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4644   -2.0010   -1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6860   -0.5382   -2.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8728   -2.5795   -1.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8611   -1.4936   -0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6210   -0.8611   -1.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9013   -3.1316   -0.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9822   -2.1877    1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4300   -2.9388    0.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5802   -0.7270    0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    1.3549   -0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2513   -0.5671    0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7300   -0.9284    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8328    1.6948    1.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1482   -0.4326   -2.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9309   -1.9960   -0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8476   -0.7659   -3.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0815    1.6901   -2.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1317   -0.5672   -1.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5707    1.7868   -2.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 13  5  1  0
 26 17  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  4 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 12 41  1  0
 12 42  1  0
 14 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 15 48  1  0
 17 49  1  0
 19 50  1  0
 20 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
 27 59  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₃₂O₈

Average Molecular Weight

388.4526

Monoisotopic Molecular Weight

388.209718

IUPAC Name

4-hydroxy-3,3,5-trimethyl-4-[(1E)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]cyclohexan-1-one

Traditional Name

4-hydroxy-3,3,5-trimethyl-4-[(1E)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]cyclohexan-1-one

CAS Registry Number

142235-28-7

SMILES

CC(OC1OC(CO)C(O)C(O)C1O)\C=C\C1(O)C(C)CC(=O)CC1(C)C

InChI Identifier

InChI=1S/C19H32O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-6,10-11,13-17,20,22-25H,7-9H2,1-4H3/b6-5+

InChI Key

QFTPTUOKFIIFJH-AATRIKPKSA-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
Cyclofarsesane sesquiterpenoid
Megastigmane sesquiterpenoid
Sesquiterpenoid
Ionone derivative
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Cyclic alcohol
Tertiary alcohol
Cyclic ketone
Ketone
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Primary alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0040614)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040614)

Source

Endogenous

Endogenous (HMDB: HMDB0040614)

Plant

Plant (HMDB: HMDB0040614)

Animal

Animal (HMDB: HMDB0040614)

Exogenous

Food

Food (HMDB: HMDB0040614)

Fruit

Fruits (FooDB: FOOD00871)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Exogenous (HMDB: HMDB0040614)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0040614)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0040614)

Lipid metabolism pathway (HMDB: HMDB0040614)

Cellular process

Cell signaling (HMDB: HMDB0040614)

Biochemical process

Lipid transport (HMDB: HMDB0040614)

Role

Biological role

Energy source (HMDB: HMDB0040614)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040614)

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	4.49 g/L	ALOGPS
logP	-0.18	ALOGPS
logP	-0.38	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	12.2	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	96.59 m³·mol⁻¹	ChemAxon
Polarizability	40.9 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	190.53	31661259
DarkChem	[M-H]-	186.987	31661259
DeepCCS	[M+H]+	198.524	30932474
DeepCCS	[M-H]-	196.166	30932474
DeepCCS	[M-2H]-	230.253	30932474
DeepCCS	[M+Na]+	205.481	30932474
AllCCS	[M+H]+	196.1	32859911
AllCCS	[M+H-H2O]+	193.6	32859911
AllCCS	[M+NH4]+	198.4	32859911
AllCCS	[M+Na]+	199.0	32859911
AllCCS	[M-H]-	192.6	32859911
AllCCS	[M+Na-2H]-	193.5	32859911
AllCCS	[M+HCOO]-	194.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dihydroroseoside	CC(OC1OC(CO)C(O)C(O)C1O)\C=C\C1(O)C(C)CC(=O)CC1(C)C	3461.4	Standard polar	33892256
Dihydroroseoside	CC(OC1OC(CO)C(O)C(O)C1O)\C=C\C1(O)C(C)CC(=O)CC1(C)C	2844.6	Standard non polar	33892256
Dihydroroseoside	CC(OC1OC(CO)C(O)C(O)C1O)\C=C\C1(O)C(C)CC(=O)CC1(C)C	3089.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dihydroroseoside,1TMS,isomer #1	CC(/C=C/C1(O)C(C)CC(=O)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	3049.1	Semi standard non polar	33892256
Dihydroroseoside,1TMS,isomer #2	CC(/C=C/C1(O)C(C)CC(=O)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3047.7	Semi standard non polar	33892256
Dihydroroseoside,1TMS,isomer #3	CC(/C=C/C1(O)C(C)CC(=O)CC1(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3039.9	Semi standard non polar	33892256
Dihydroroseoside,1TMS,isomer #4	CC(/C=C/C1(O)C(C)CC(=O)CC1(C)C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3036.8	Semi standard non polar	33892256
Dihydroroseoside,1TMS,isomer #5	CC(/C=C/C1(O[Si](C)(C)C)C(C)CC(=O)CC1(C)C)OC1OC(CO)C(O)C(O)C1O	3098.9	Semi standard non polar	33892256
Dihydroroseoside,1TMS,isomer #6	CC(/C=C/C1(O)C(C)CC(O[Si](C)(C)C)=CC1(C)C)OC1OC(CO)C(O)C(O)C1O	3052.6	Semi standard non polar	33892256
Dihydroroseoside,1TMS,isomer #7	CC(/C=C/C1(O)C(C)C=C(O[Si](C)(C)C)CC1(C)C)OC1OC(CO)C(O)C(O)C1O	3076.1	Semi standard non polar	33892256
Dihydroroseoside,2TMS,isomer #1	CC(/C=C/C1(O[Si](C)(C)C)C(C)CC(=O)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	3040.9	Semi standard non polar	33892256
Dihydroroseoside,2TMS,isomer #10	CC(/C=C/C1(O)C(C)CC(O[Si](C)(C)C)=CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	2970.6	Semi standard non polar	33892256
Dihydroroseoside,2TMS,isomer #11	CC(/C=C/C1(O)C(C)C=C(O[Si](C)(C)C)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3007.7	Semi standard non polar	33892256
Dihydroroseoside,2TMS,isomer #12	CC(/C=C/C1(O[Si](C)(C)C)C(C)CC(=O)CC1(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3031.3	Semi standard non polar	33892256
Dihydroroseoside,2TMS,isomer #13	CC(/C=C/C1(O)C(C)CC(=O)CC1(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3008.6	Semi standard non polar	33892256
Dihydroroseoside,2TMS,isomer #14	CC(/C=C/C1(O)C(C)CC(O[Si](C)(C)C)=CC1(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	2949.4	Semi standard non polar	33892256
Dihydroroseoside,2TMS,isomer #15	CC(/C=C/C1(O)C(C)C=C(O[Si](C)(C)C)CC1(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	2988.5	Semi standard non polar	33892256
Dihydroroseoside,2TMS,isomer #16	CC(/C=C/C1(O[Si](C)(C)C)C(C)CC(=O)CC1(C)C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3029.9	Semi standard non polar	33892256
Dihydroroseoside,2TMS,isomer #17	CC(/C=C/C1(O)C(C)CC(O[Si](C)(C)C)=CC1(C)C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	2951.2	Semi standard non polar	33892256
Dihydroroseoside,2TMS,isomer #18	CC(/C=C/C1(O)C(C)C=C(O[Si](C)(C)C)CC1(C)C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	2985.1	Semi standard non polar	33892256
Dihydroroseoside,2TMS,isomer #19	CC(/C=C/C1(O[Si](C)(C)C)C(C)CC(O[Si](C)(C)C)=CC1(C)C)OC1OC(CO)C(O)C(O)C1O	3040.7	Semi standard non polar	33892256
Dihydroroseoside,2TMS,isomer #2	CC(/C=C/C1(O)C(C)CC(=O)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3005.0	Semi standard non polar	33892256
Dihydroroseoside,2TMS,isomer #20	CC(/C=C/C1(O[Si](C)(C)C)C(C)C=C(O[Si](C)(C)C)CC1(C)C)OC1OC(CO)C(O)C(O)C1O	3057.4	Semi standard non polar	33892256
Dihydroroseoside,2TMS,isomer #3	CC(/C=C/C1(O)C(C)CC(=O)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2993.7	Semi standard non polar	33892256
Dihydroroseoside,2TMS,isomer #4	CC(/C=C/C1(O)C(C)CC(=O)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2996.6	Semi standard non polar	33892256
Dihydroroseoside,2TMS,isomer #5	CC(/C=C/C1(O)C(C)CC(O[Si](C)(C)C)=CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	2957.9	Semi standard non polar	33892256
Dihydroroseoside,2TMS,isomer #6	CC(/C=C/C1(O)C(C)C=C(O[Si](C)(C)C)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	2990.3	Semi standard non polar	33892256
Dihydroroseoside,2TMS,isomer #7	CC(/C=C/C1(O[Si](C)(C)C)C(C)CC(=O)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3042.6	Semi standard non polar	33892256
Dihydroroseoside,2TMS,isomer #8	CC(/C=C/C1(O)C(C)CC(=O)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3003.3	Semi standard non polar	33892256
Dihydroroseoside,2TMS,isomer #9	CC(/C=C/C1(O)C(C)CC(=O)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2995.3	Semi standard non polar	33892256
Dihydroroseoside,3TMS,isomer #1	CC(/C=C/C1(O[Si](C)(C)C)C(C)CC(=O)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2971.8	Semi standard non polar	33892256
Dihydroroseoside,3TMS,isomer #10	CC(/C=C/C1(O)C(C)CC(=O)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2929.7	Semi standard non polar	33892256
Dihydroroseoside,3TMS,isomer #11	CC(/C=C/C1(O)C(C)CC(O[Si](C)(C)C)=CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2852.9	Semi standard non polar	33892256
Dihydroroseoside,3TMS,isomer #12	CC(/C=C/C1(O)C(C)C=C(O[Si](C)(C)C)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2900.3	Semi standard non polar	33892256
Dihydroroseoside,3TMS,isomer #13	CC(/C=C/C1(O)C(C)CC(O[Si](C)(C)C)=CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2871.0	Semi standard non polar	33892256
Dihydroroseoside,3TMS,isomer #14	CC(/C=C/C1(O)C(C)C=C(O[Si](C)(C)C)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2913.8	Semi standard non polar	33892256
Dihydroroseoside,3TMS,isomer #15	CC(/C=C/C1(O[Si](C)(C)C)C(C)CC(=O)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2972.2	Semi standard non polar	33892256
Dihydroroseoside,3TMS,isomer #16	CC(/C=C/C1(O[Si](C)(C)C)C(C)CC(=O)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2974.2	Semi standard non polar	33892256
Dihydroroseoside,3TMS,isomer #17	CC(/C=C/C1(O[Si](C)(C)C)C(C)CC(O[Si](C)(C)C)=CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	2956.7	Semi standard non polar	33892256
Dihydroroseoside,3TMS,isomer #18	CC(/C=C/C1(O[Si](C)(C)C)C(C)C=C(O[Si](C)(C)C)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	2979.7	Semi standard non polar	33892256
Dihydroroseoside,3TMS,isomer #19	CC(/C=C/C1(O)C(C)CC(=O)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2937.5	Semi standard non polar	33892256
Dihydroroseoside,3TMS,isomer #2	CC(/C=C/C1(O[Si](C)(C)C)C(C)CC(=O)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2962.5	Semi standard non polar	33892256
Dihydroroseoside,3TMS,isomer #20	CC(/C=C/C1(O)C(C)CC(O[Si](C)(C)C)=CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2872.1	Semi standard non polar	33892256
Dihydroroseoside,3TMS,isomer #21	CC(/C=C/C1(O)C(C)C=C(O[Si](C)(C)C)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2917.4	Semi standard non polar	33892256
Dihydroroseoside,3TMS,isomer #22	CC(/C=C/C1(O)C(C)CC(O[Si](C)(C)C)=CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2874.7	Semi standard non polar	33892256
Dihydroroseoside,3TMS,isomer #23	CC(/C=C/C1(O)C(C)C=C(O[Si](C)(C)C)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2915.0	Semi standard non polar	33892256
Dihydroroseoside,3TMS,isomer #24	CC(/C=C/C1(O[Si](C)(C)C)C(C)CC(=O)CC1(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2971.6	Semi standard non polar	33892256
Dihydroroseoside,3TMS,isomer #25	CC(/C=C/C1(O[Si](C)(C)C)C(C)CC(O[Si](C)(C)C)=CC1(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	2913.2	Semi standard non polar	33892256
Dihydroroseoside,3TMS,isomer #26	CC(/C=C/C1(O[Si](C)(C)C)C(C)C=C(O[Si](C)(C)C)CC1(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	2958.2	Semi standard non polar	33892256
Dihydroroseoside,3TMS,isomer #27	CC(/C=C/C1(O)C(C)CC(O[Si](C)(C)C)=CC1(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2868.5	Semi standard non polar	33892256
Dihydroroseoside,3TMS,isomer #28	CC(/C=C/C1(O)C(C)C=C(O[Si](C)(C)C)CC1(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2910.1	Semi standard non polar	33892256
Dihydroroseoside,3TMS,isomer #29	CC(/C=C/C1(O[Si](C)(C)C)C(C)CC(O[Si](C)(C)C)=CC1(C)C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	2938.0	Semi standard non polar	33892256
Dihydroroseoside,3TMS,isomer #3	CC(/C=C/C1(O[Si](C)(C)C)C(C)CC(=O)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2963.0	Semi standard non polar	33892256
Dihydroroseoside,3TMS,isomer #30	CC(/C=C/C1(O[Si](C)(C)C)C(C)C=C(O[Si](C)(C)C)CC1(C)C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	2960.1	Semi standard non polar	33892256
Dihydroroseoside,3TMS,isomer #4	CC(/C=C/C1(O[Si](C)(C)C)C(C)CC(O[Si](C)(C)C)=CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	2925.3	Semi standard non polar	33892256
Dihydroroseoside,3TMS,isomer #5	CC(/C=C/C1(O[Si](C)(C)C)C(C)C=C(O[Si](C)(C)C)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	2953.9	Semi standard non polar	33892256
Dihydroroseoside,3TMS,isomer #6	CC(/C=C/C1(O)C(C)CC(=O)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2939.3	Semi standard non polar	33892256
Dihydroroseoside,3TMS,isomer #7	CC(/C=C/C1(O)C(C)CC(=O)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2931.8	Semi standard non polar	33892256
Dihydroroseoside,3TMS,isomer #8	CC(/C=C/C1(O)C(C)CC(O[Si](C)(C)C)=CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2877.2	Semi standard non polar	33892256
Dihydroroseoside,3TMS,isomer #9	CC(/C=C/C1(O)C(C)C=C(O[Si](C)(C)C)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2921.4	Semi standard non polar	33892256
Dihydroroseoside,4TMS,isomer #1	CC(/C=C/C1(O[Si](C)(C)C)C(C)CC(=O)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2919.5	Semi standard non polar	33892256
Dihydroroseoside,4TMS,isomer #10	CC(/C=C/C1(O)C(C)CC(=O)CC1(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	2887.4	Semi standard non polar	33892256
Dihydroroseoside,4TMS,isomer #11	CC(/C=C/C1(O)C(C)CC(O[Si](C)(C)C)=CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2820.7	Semi standard non polar	33892256
Dihydroroseoside,4TMS,isomer #12	CC(/C=C/C1(O)C(C)C=C(O[Si](C)(C)C)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2882.2	Semi standard non polar	33892256
Dihydroroseoside,4TMS,isomer #13	CC(/C=C/C1(O)C(C)CC(O[Si](C)(C)C)=CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2821.2	Semi standard non polar	33892256
Dihydroroseoside,4TMS,isomer #14	CC(/C=C/C1(O)C(C)C=C(O[Si](C)(C)C)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2879.0	Semi standard non polar	33892256
Dihydroroseoside,4TMS,isomer #15	CC(/C=C/C1(O)C(C)CC(O[Si](C)(C)C)=CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2804.9	Semi standard non polar	33892256
Dihydroroseoside,4TMS,isomer #16	CC(/C=C/C1(O)C(C)C=C(O[Si](C)(C)C)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2862.0	Semi standard non polar	33892256
Dihydroroseoside,4TMS,isomer #17	CC(/C=C/C1(O[Si](C)(C)C)C(C)CC(=O)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2899.1	Semi standard non polar	33892256
Dihydroroseoside,4TMS,isomer #18	CC(/C=C/C1(O[Si](C)(C)C)C(C)CC(O[Si](C)(C)C)=CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2845.7	Semi standard non polar	33892256
Dihydroroseoside,4TMS,isomer #19	CC(/C=C/C1(O[Si](C)(C)C)C(C)C=C(O[Si](C)(C)C)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2896.8	Semi standard non polar	33892256
Dihydroroseoside,4TMS,isomer #2	CC(/C=C/C1(O[Si](C)(C)C)C(C)CC(=O)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2912.2	Semi standard non polar	33892256
Dihydroroseoside,4TMS,isomer #20	CC(/C=C/C1(O[Si](C)(C)C)C(C)CC(O[Si](C)(C)C)=CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2860.8	Semi standard non polar	33892256
Dihydroroseoside,4TMS,isomer #21	CC(/C=C/C1(O[Si](C)(C)C)C(C)C=C(O[Si](C)(C)C)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2909.7	Semi standard non polar	33892256
Dihydroroseoside,4TMS,isomer #22	CC(/C=C/C1(O)C(C)CC(O[Si](C)(C)C)=CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2806.6	Semi standard non polar	33892256
Dihydroroseoside,4TMS,isomer #23	CC(/C=C/C1(O)C(C)C=C(O[Si](C)(C)C)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2865.1	Semi standard non polar	33892256
Dihydroroseoside,4TMS,isomer #24	CC(/C=C/C1(O[Si](C)(C)C)C(C)CC(O[Si](C)(C)C)=CC1(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2827.1	Semi standard non polar	33892256
Dihydroroseoside,4TMS,isomer #25	CC(/C=C/C1(O[Si](C)(C)C)C(C)C=C(O[Si](C)(C)C)CC1(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2874.9	Semi standard non polar	33892256
Dihydroroseoside,4TMS,isomer #3	CC(/C=C/C1(O[Si](C)(C)C)C(C)CC(O[Si](C)(C)C)=CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2863.6	Semi standard non polar	33892256
Dihydroroseoside,4TMS,isomer #4	CC(/C=C/C1(O[Si](C)(C)C)C(C)C=C(O[Si](C)(C)C)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2915.0	Semi standard non polar	33892256
Dihydroroseoside,4TMS,isomer #5	CC(/C=C/C1(O[Si](C)(C)C)C(C)CC(=O)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2896.9	Semi standard non polar	33892256
Dihydroroseoside,4TMS,isomer #6	CC(/C=C/C1(O[Si](C)(C)C)C(C)CC(O[Si](C)(C)C)=CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2829.6	Semi standard non polar	33892256
Dihydroroseoside,4TMS,isomer #7	CC(/C=C/C1(O[Si](C)(C)C)C(C)C=C(O[Si](C)(C)C)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2881.5	Semi standard non polar	33892256
Dihydroroseoside,4TMS,isomer #8	CC(/C=C/C1(O[Si](C)(C)C)C(C)CC(O[Si](C)(C)C)=CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2844.1	Semi standard non polar	33892256
Dihydroroseoside,4TMS,isomer #9	CC(/C=C/C1(O[Si](C)(C)C)C(C)C=C(O[Si](C)(C)C)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2893.5	Semi standard non polar	33892256
Dihydroroseoside,5TMS,isomer #1	CC(/C=C/C1(O[Si](C)(C)C)C(C)CC(=O)CC1(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	2846.7	Semi standard non polar	33892256
Dihydroroseoside,5TMS,isomer #10	CC(/C=C/C1(O[Si](C)(C)C)C(C)CC(O[Si](C)(C)C)=CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2784.4	Semi standard non polar	33892256
Dihydroroseoside,5TMS,isomer #11	CC(/C=C/C1(O[Si](C)(C)C)C(C)C=C(O[Si](C)(C)C)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2826.9	Semi standard non polar	33892256
Dihydroroseoside,5TMS,isomer #2	CC(/C=C/C1(O[Si](C)(C)C)C(C)CC(O[Si](C)(C)C)=CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2811.2	Semi standard non polar	33892256
Dihydroroseoside,5TMS,isomer #3	CC(/C=C/C1(O[Si](C)(C)C)C(C)C=C(O[Si](C)(C)C)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2854.2	Semi standard non polar	33892256
Dihydroroseoside,5TMS,isomer #4	CC(/C=C/C1(O[Si](C)(C)C)C(C)CC(O[Si](C)(C)C)=CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2800.3	Semi standard non polar	33892256
Dihydroroseoside,5TMS,isomer #5	CC(/C=C/C1(O[Si](C)(C)C)C(C)C=C(O[Si](C)(C)C)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2848.5	Semi standard non polar	33892256
Dihydroroseoside,5TMS,isomer #6	CC(/C=C/C1(O[Si](C)(C)C)C(C)CC(O[Si](C)(C)C)=CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2783.5	Semi standard non polar	33892256
Dihydroroseoside,5TMS,isomer #7	CC(/C=C/C1(O[Si](C)(C)C)C(C)C=C(O[Si](C)(C)C)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2825.9	Semi standard non polar	33892256
Dihydroroseoside,5TMS,isomer #8	CC(/C=C/C1(O)C(C)CC(O[Si](C)(C)C)=CC1(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	2758.0	Semi standard non polar	33892256
Dihydroroseoside,5TMS,isomer #9	CC(/C=C/C1(O)C(C)C=C(O[Si](C)(C)C)CC1(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	2829.3	Semi standard non polar	33892256
Dihydroroseoside,6TMS,isomer #1	CC(/C=C/C1(O[Si](C)(C)C)C(C)CC(O[Si](C)(C)C)=CC1(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	2762.7	Semi standard non polar	33892256
Dihydroroseoside,6TMS,isomer #1	CC(/C=C/C1(O[Si](C)(C)C)C(C)CC(O[Si](C)(C)C)=CC1(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	3073.0	Standard non polar	33892256
Dihydroroseoside,6TMS,isomer #2	CC(/C=C/C1(O[Si](C)(C)C)C(C)C=C(O[Si](C)(C)C)CC1(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	2784.4	Semi standard non polar	33892256
Dihydroroseoside,6TMS,isomer #2	CC(/C=C/C1(O[Si](C)(C)C)C(C)C=C(O[Si](C)(C)C)CC1(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	3080.8	Standard non polar	33892256
Dihydroroseoside,1TBDMS,isomer #1	CC(/C=C/C1(O)C(C)CC(=O)CC1(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3287.0	Semi standard non polar	33892256
Dihydroroseoside,1TBDMS,isomer #2	CC(/C=C/C1(O)C(C)CC(=O)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3292.6	Semi standard non polar	33892256
Dihydroroseoside,1TBDMS,isomer #3	CC(/C=C/C1(O)C(C)CC(=O)CC1(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3280.7	Semi standard non polar	33892256
Dihydroroseoside,1TBDMS,isomer #4	CC(/C=C/C1(O)C(C)CC(=O)CC1(C)C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3281.6	Semi standard non polar	33892256
Dihydroroseoside,1TBDMS,isomer #5	CC(/C=C/C1(O[Si](C)(C)C(C)(C)C)C(C)CC(=O)CC1(C)C)OC1OC(CO)C(O)C(O)C1O	3350.6	Semi standard non polar	33892256
Dihydroroseoside,1TBDMS,isomer #6	CC(/C=C/C1(O)C(C)CC(O[Si](C)(C)C(C)(C)C)=CC1(C)C)OC1OC(CO)C(O)C(O)C1O	3291.4	Semi standard non polar	33892256
Dihydroroseoside,1TBDMS,isomer #7	CC(/C=C/C1(O)C(C)C=C(O[Si](C)(C)C(C)(C)C)CC1(C)C)OC1OC(CO)C(O)C(O)C1O	3320.7	Semi standard non polar	33892256
Dihydroroseoside,2TBDMS,isomer #1	CC(/C=C/C1(O[Si](C)(C)C(C)(C)C)C(C)CC(=O)CC1(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3499.4	Semi standard non polar	33892256
Dihydroroseoside,2TBDMS,isomer #10	CC(/C=C/C1(O)C(C)CC(O[Si](C)(C)C(C)(C)C)=CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3424.6	Semi standard non polar	33892256
Dihydroroseoside,2TBDMS,isomer #11	CC(/C=C/C1(O)C(C)C=C(O[Si](C)(C)C(C)(C)C)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3477.6	Semi standard non polar	33892256
Dihydroroseoside,2TBDMS,isomer #12	CC(/C=C/C1(O[Si](C)(C)C(C)(C)C)C(C)CC(=O)CC1(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3500.8	Semi standard non polar	33892256
Dihydroroseoside,2TBDMS,isomer #13	CC(/C=C/C1(O)C(C)CC(=O)CC1(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3465.7	Semi standard non polar	33892256
Dihydroroseoside,2TBDMS,isomer #14	CC(/C=C/C1(O)C(C)CC(O[Si](C)(C)C(C)(C)C)=CC1(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3411.6	Semi standard non polar	33892256
Dihydroroseoside,2TBDMS,isomer #15	CC(/C=C/C1(O)C(C)C=C(O[Si](C)(C)C(C)(C)C)CC1(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3462.7	Semi standard non polar	33892256
Dihydroroseoside,2TBDMS,isomer #16	CC(/C=C/C1(O[Si](C)(C)C(C)(C)C)C(C)CC(=O)CC1(C)C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3501.3	Semi standard non polar	33892256
Dihydroroseoside,2TBDMS,isomer #17	CC(/C=C/C1(O)C(C)CC(O[Si](C)(C)C(C)(C)C)=CC1(C)C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3413.1	Semi standard non polar	33892256
Dihydroroseoside,2TBDMS,isomer #18	CC(/C=C/C1(O)C(C)C=C(O[Si](C)(C)C(C)(C)C)CC1(C)C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3462.7	Semi standard non polar	33892256
Dihydroroseoside,2TBDMS,isomer #19	CC(/C=C/C1(O[Si](C)(C)C(C)(C)C)C(C)CC(O[Si](C)(C)C(C)(C)C)=CC1(C)C)OC1OC(CO)C(O)C(O)C1O	3513.3	Semi standard non polar	33892256
Dihydroroseoside,2TBDMS,isomer #2	CC(/C=C/C1(O)C(C)CC(=O)CC1(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3461.8	Semi standard non polar	33892256
Dihydroroseoside,2TBDMS,isomer #20	CC(/C=C/C1(O[Si](C)(C)C(C)(C)C)C(C)C=C(O[Si](C)(C)C(C)(C)C)CC1(C)C)OC1OC(CO)C(O)C(O)C1O	3546.1	Semi standard non polar	33892256
Dihydroroseoside,2TBDMS,isomer #3	CC(/C=C/C1(O)C(C)CC(=O)CC1(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3449.1	Semi standard non polar	33892256
Dihydroroseoside,2TBDMS,isomer #4	CC(/C=C/C1(O)C(C)CC(=O)CC1(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3455.0	Semi standard non polar	33892256
Dihydroroseoside,2TBDMS,isomer #5	CC(/C=C/C1(O)C(C)CC(O[Si](C)(C)C(C)(C)C)=CC1(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3415.1	Semi standard non polar	33892256
Dihydroroseoside,2TBDMS,isomer #6	CC(/C=C/C1(O)C(C)C=C(O[Si](C)(C)C(C)(C)C)CC1(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3461.8	Semi standard non polar	33892256
Dihydroroseoside,2TBDMS,isomer #7	CC(/C=C/C1(O[Si](C)(C)C(C)(C)C)C(C)CC(=O)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3518.4	Semi standard non polar	33892256
Dihydroroseoside,2TBDMS,isomer #8	CC(/C=C/C1(O)C(C)CC(=O)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3461.0	Semi standard non polar	33892256
Dihydroroseoside,2TBDMS,isomer #9	CC(/C=C/C1(O)C(C)CC(=O)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3459.2	Semi standard non polar	33892256
Dihydroroseoside,3TBDMS,isomer #1	CC(/C=C/C1(O[Si](C)(C)C(C)(C)C)C(C)CC(=O)CC1(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3663.7	Semi standard non polar	33892256
Dihydroroseoside,3TBDMS,isomer #10	CC(/C=C/C1(O)C(C)CC(=O)CC1(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	3624.3	Semi standard non polar	33892256
Dihydroroseoside,3TBDMS,isomer #11	CC(/C=C/C1(O)C(C)CC(O[Si](C)(C)C(C)(C)C)=CC1(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3538.0	Semi standard non polar	33892256
Dihydroroseoside,3TBDMS,isomer #12	CC(/C=C/C1(O)C(C)C=C(O[Si](C)(C)C(C)(C)C)CC1(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3579.5	Semi standard non polar	33892256
Dihydroroseoside,3TBDMS,isomer #13	CC(/C=C/C1(O)C(C)CC(O[Si](C)(C)C(C)(C)C)=CC1(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3529.5	Semi standard non polar	33892256
Dihydroroseoside,3TBDMS,isomer #14	CC(/C=C/C1(O)C(C)C=C(O[Si](C)(C)C(C)(C)C)CC1(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3579.1	Semi standard non polar	33892256
Dihydroroseoside,3TBDMS,isomer #15	CC(/C=C/C1(O[Si](C)(C)C(C)(C)C)C(C)CC(=O)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3670.4	Semi standard non polar	33892256
Dihydroroseoside,3TBDMS,isomer #16	CC(/C=C/C1(O[Si](C)(C)C(C)(C)C)C(C)CC(=O)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3669.7	Semi standard non polar	33892256
Dihydroroseoside,3TBDMS,isomer #17	CC(/C=C/C1(O[Si](C)(C)C(C)(C)C)C(C)CC(O[Si](C)(C)C(C)(C)C)=CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3640.2	Semi standard non polar	33892256
Dihydroroseoside,3TBDMS,isomer #18	CC(/C=C/C1(O[Si](C)(C)C(C)(C)C)C(C)C=C(O[Si](C)(C)C(C)(C)C)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3669.0	Semi standard non polar	33892256
Dihydroroseoside,3TBDMS,isomer #19	CC(/C=C/C1(O)C(C)CC(=O)CC1(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	3621.5	Semi standard non polar	33892256
Dihydroroseoside,3TBDMS,isomer #2	CC(/C=C/C1(O[Si](C)(C)C(C)(C)C)C(C)CC(=O)CC1(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3659.9	Semi standard non polar	33892256
Dihydroroseoside,3TBDMS,isomer #20	CC(/C=C/C1(O)C(C)CC(O[Si](C)(C)C(C)(C)C)=CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3542.9	Semi standard non polar	33892256
Dihydroroseoside,3TBDMS,isomer #21	CC(/C=C/C1(O)C(C)C=C(O[Si](C)(C)C(C)(C)C)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3588.1	Semi standard non polar	33892256
Dihydroroseoside,3TBDMS,isomer #22	CC(/C=C/C1(O)C(C)CC(O[Si](C)(C)C(C)(C)C)=CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3533.3	Semi standard non polar	33892256
Dihydroroseoside,3TBDMS,isomer #23	CC(/C=C/C1(O)C(C)C=C(O[Si](C)(C)C(C)(C)C)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3583.2	Semi standard non polar	33892256
Dihydroroseoside,3TBDMS,isomer #24	CC(/C=C/C1(O[Si](C)(C)C(C)(C)C)C(C)CC(=O)CC1(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3665.9	Semi standard non polar	33892256
Dihydroroseoside,3TBDMS,isomer #25	CC(/C=C/C1(O[Si](C)(C)C(C)(C)C)C(C)CC(O[Si](C)(C)C(C)(C)C)=CC1(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3633.3	Semi standard non polar	33892256
Dihydroroseoside,3TBDMS,isomer #26	CC(/C=C/C1(O[Si](C)(C)C(C)(C)C)C(C)C=C(O[Si](C)(C)C(C)(C)C)CC1(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3669.7	Semi standard non polar	33892256
Dihydroroseoside,3TBDMS,isomer #27	CC(/C=C/C1(O)C(C)CC(O[Si](C)(C)C(C)(C)C)=CC1(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3535.4	Semi standard non polar	33892256
Dihydroroseoside,3TBDMS,isomer #28	CC(/C=C/C1(O)C(C)C=C(O[Si](C)(C)C(C)(C)C)CC1(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3583.1	Semi standard non polar	33892256
Dihydroroseoside,3TBDMS,isomer #29	CC(/C=C/C1(O[Si](C)(C)C(C)(C)C)C(C)CC(O[Si](C)(C)C(C)(C)C)=CC1(C)C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3622.2	Semi standard non polar	33892256
Dihydroroseoside,3TBDMS,isomer #3	CC(/C=C/C1(O[Si](C)(C)C(C)(C)C)C(C)CC(=O)CC1(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3650.9	Semi standard non polar	33892256
Dihydroroseoside,3TBDMS,isomer #30	CC(/C=C/C1(O[Si](C)(C)C(C)(C)C)C(C)C=C(O[Si](C)(C)C(C)(C)C)CC1(C)C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3658.6	Semi standard non polar	33892256
Dihydroroseoside,3TBDMS,isomer #4	CC(/C=C/C1(O[Si](C)(C)C(C)(C)C)C(C)CC(O[Si](C)(C)C(C)(C)C)=CC1(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3612.6	Semi standard non polar	33892256
Dihydroroseoside,3TBDMS,isomer #5	CC(/C=C/C1(O[Si](C)(C)C(C)(C)C)C(C)C=C(O[Si](C)(C)C(C)(C)C)CC1(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3642.9	Semi standard non polar	33892256
Dihydroroseoside,3TBDMS,isomer #6	CC(/C=C/C1(O)C(C)CC(=O)CC1(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	3629.4	Semi standard non polar	33892256
Dihydroroseoside,3TBDMS,isomer #7	CC(/C=C/C1(O)C(C)CC(=O)CC1(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	3625.4	Semi standard non polar	33892256
Dihydroroseoside,3TBDMS,isomer #8	CC(/C=C/C1(O)C(C)CC(O[Si](C)(C)C(C)(C)C)=CC1(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3547.4	Semi standard non polar	33892256
Dihydroroseoside,3TBDMS,isomer #9	CC(/C=C/C1(O)C(C)C=C(O[Si](C)(C)C(C)(C)C)CC1(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3592.5	Semi standard non polar	33892256
Dihydroroseoside,4TBDMS,isomer #1	CC(/C=C/C1(O[Si](C)(C)C(C)(C)C)C(C)CC(=O)CC1(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	3820.5	Semi standard non polar	33892256
Dihydroroseoside,4TBDMS,isomer #10	CC(/C=C/C1(O)C(C)CC(=O)CC1(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[Si](C)(C)C(C)(C)C	3786.5	Semi standard non polar	33892256
Dihydroroseoside,4TBDMS,isomer #11	CC(/C=C/C1(O)C(C)CC(O[Si](C)(C)C(C)(C)C)=CC1(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	3653.0	Semi standard non polar	33892256
Dihydroroseoside,4TBDMS,isomer #12	CC(/C=C/C1(O)C(C)C=C(O[Si](C)(C)C(C)(C)C)CC1(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	3710.1	Semi standard non polar	33892256
Dihydroroseoside,4TBDMS,isomer #13	CC(/C=C/C1(O)C(C)CC(O[Si](C)(C)C(C)(C)C)=CC1(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	3638.2	Semi standard non polar	33892256
Dihydroroseoside,4TBDMS,isomer #14	CC(/C=C/C1(O)C(C)C=C(O[Si](C)(C)C(C)(C)C)CC1(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	3698.8	Semi standard non polar	33892256
Dihydroroseoside,4TBDMS,isomer #15	CC(/C=C/C1(O)C(C)CC(O[Si](C)(C)C(C)(C)C)=CC1(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	3645.1	Semi standard non polar	33892256
Dihydroroseoside,4TBDMS,isomer #16	CC(/C=C/C1(O)C(C)C=C(O[Si](C)(C)C(C)(C)C)CC1(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	3701.1	Semi standard non polar	33892256
Dihydroroseoside,4TBDMS,isomer #17	CC(/C=C/C1(O[Si](C)(C)C(C)(C)C)C(C)CC(=O)CC1(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	3821.9	Semi standard non polar	33892256
Dihydroroseoside,4TBDMS,isomer #18	CC(/C=C/C1(O[Si](C)(C)C(C)(C)C)C(C)CC(O[Si](C)(C)C(C)(C)C)=CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3719.5	Semi standard non polar	33892256
Dihydroroseoside,4TBDMS,isomer #19	CC(/C=C/C1(O[Si](C)(C)C(C)(C)C)C(C)C=C(O[Si](C)(C)C(C)(C)C)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3773.7	Semi standard non polar	33892256
Dihydroroseoside,4TBDMS,isomer #2	CC(/C=C/C1(O[Si](C)(C)C(C)(C)C)C(C)CC(=O)CC1(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	3813.4	Semi standard non polar	33892256
Dihydroroseoside,4TBDMS,isomer #20	CC(/C=C/C1(O[Si](C)(C)C(C)(C)C)C(C)CC(O[Si](C)(C)C(C)(C)C)=CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3713.7	Semi standard non polar	33892256
Dihydroroseoside,4TBDMS,isomer #21	CC(/C=C/C1(O[Si](C)(C)C(C)(C)C)C(C)C=C(O[Si](C)(C)C(C)(C)C)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3765.3	Semi standard non polar	33892256
Dihydroroseoside,4TBDMS,isomer #22	CC(/C=C/C1(O)C(C)CC(O[Si](C)(C)C(C)(C)C)=CC1(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	3626.1	Semi standard non polar	33892256
Dihydroroseoside,4TBDMS,isomer #23	CC(/C=C/C1(O)C(C)C=C(O[Si](C)(C)C(C)(C)C)CC1(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	3685.9	Semi standard non polar	33892256
Dihydroroseoside,4TBDMS,isomer #24	CC(/C=C/C1(O[Si](C)(C)C(C)(C)C)C(C)CC(O[Si](C)(C)C(C)(C)C)=CC1(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3718.2	Semi standard non polar	33892256
Dihydroroseoside,4TBDMS,isomer #25	CC(/C=C/C1(O[Si](C)(C)C(C)(C)C)C(C)C=C(O[Si](C)(C)C(C)(C)C)CC1(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3770.3	Semi standard non polar	33892256
Dihydroroseoside,4TBDMS,isomer #3	CC(/C=C/C1(O[Si](C)(C)C(C)(C)C)C(C)CC(O[Si](C)(C)C(C)(C)C)=CC1(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3722.5	Semi standard non polar	33892256
Dihydroroseoside,4TBDMS,isomer #4	CC(/C=C/C1(O[Si](C)(C)C(C)(C)C)C(C)C=C(O[Si](C)(C)C(C)(C)C)CC1(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3772.8	Semi standard non polar	33892256
Dihydroroseoside,4TBDMS,isomer #5	CC(/C=C/C1(O[Si](C)(C)C(C)(C)C)C(C)CC(=O)CC1(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	3809.2	Semi standard non polar	33892256
Dihydroroseoside,4TBDMS,isomer #6	CC(/C=C/C1(O[Si](C)(C)C(C)(C)C)C(C)CC(O[Si](C)(C)C(C)(C)C)=CC1(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3730.9	Semi standard non polar	33892256
Dihydroroseoside,4TBDMS,isomer #7	CC(/C=C/C1(O[Si](C)(C)C(C)(C)C)C(C)C=C(O[Si](C)(C)C(C)(C)C)CC1(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3775.4	Semi standard non polar	33892256
Dihydroroseoside,4TBDMS,isomer #8	CC(/C=C/C1(O[Si](C)(C)C(C)(C)C)C(C)CC(O[Si](C)(C)C(C)(C)C)=CC1(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3704.5	Semi standard non polar	33892256
Dihydroroseoside,4TBDMS,isomer #9	CC(/C=C/C1(O[Si](C)(C)C(C)(C)C)C(C)C=C(O[Si](C)(C)C(C)(C)C)CC1(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3759.7	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 - Dihydroroseoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fr-9405000000-b7f9c7f876330981f9c8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroroseoside GC-MS (4 TMS) - 70eV, Positive	splash10-03di-2362029000-80fa54e85ad2b522dffc	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroroseoside GC-MS (TBDMS_3_24) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroroseoside GC-MS (TBDMS_4_5) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroroseoside GC-MS (TBDMS_4_17) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroroseoside GC-MS (TBDMS_4_24) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroroseoside GC-MS (TBDMS_4_25) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroroseoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroroseoside GC-MS ("Dihydroroseoside,3TBDMS,#24" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dihydroroseoside , positive-QTOF	splash10-0r0u-1910000000-7ba079572e7be0819be8	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroroseoside 10V, Positive-QTOF	splash10-0adr-1298000000-2e15347c04ab61bcc361	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroroseoside 20V, Positive-QTOF	splash10-0a4i-3491000000-835d3287edd087671319	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroroseoside 40V, Positive-QTOF	splash10-0a4i-9550000000-b76c3e6141080278e9aa	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroroseoside 10V, Negative-QTOF	splash10-0550-1279000000-51ba5a23275c90d888e6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroroseoside 20V, Negative-QTOF	splash10-056r-2392000000-d2e9c0c1420153ae12db	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroroseoside 40V, Negative-QTOF	splash10-0a6r-7490000000-08c9f8373736edfe22d5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroroseoside 10V, Negative-QTOF	splash10-000i-0139000000-5d0e2d7b7b9f808e9b71	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroroseoside 20V, Negative-QTOF	splash10-0a70-9755000000-f7beecd7ab5619f983f2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroroseoside 40V, Negative-QTOF	splash10-0a4i-9370000000-ea110eed9b12eee745da	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroroseoside 10V, Positive-QTOF	splash10-0596-0679000000-7700f3136f1d3e57c355	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroroseoside 20V, Positive-QTOF	splash10-0a4l-2984000000-2a3a61d5ca92aeda1d0a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroroseoside 40V, Positive-QTOF	splash10-0a4l-9380000000-8ccb6ee331e0504b4004	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	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

FDB020405

KNApSAcK ID

C00058461

Chemspider ID

17325508

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16196969

PDB ID

Not Available

ChEBI ID

167775

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 Dihydroroseoside (HMDB0040614)

MOL for HMDB0040614 (Dihydroroseoside)

3D MOL for HMDB0040614 (Dihydroroseoside)

3D SDF for HMDB0040614 (Dihydroroseoside)

3D-SDF for HMDB0040614 (Dihydroroseoside)

PDB for HMDB0040614 (Dihydroroseoside)

3D PDB for HMDB0040614 (Dihydroroseoside)

SMILES for HMDB0040614 (Dihydroroseoside)

INCHI for HMDB0040614 (Dihydroroseoside)

Structure for HMDB0040614 (Dihydroroseoside)

3D Structure for HMDB0040614 (Dihydroroseoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra