Hmdb loader

Showing metabocard for Rubusoside (HMDB0341391)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2022-09-09 20:52:40 UTC
Update Date2022-09-22 18:34:53 UTC
HMDB IDHMDB0341391
Secondary Accession NumbersNone
Metabolite Identification
Common NameRubusoside
DescriptionRubusoside belongs to the class of organic compounds known as steviol glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically linked to a steviol (a diterpenoid based on a 13-Hydroxykaur-16-en-18-oic acid) moiety. Based on a literature review a significant number of articles have been published on Rubusoside.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for HMDB0341391 (Rubusoside)


  Mrv1652309092223302D          

 57 62  0  0  1  0            999 V2000
    1.8233    3.5041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3407    4.1467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5255    4.2734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    4.7893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0428    4.9161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5602    5.5587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6733    4.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4885    4.5358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1906    5.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0058    5.1784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9711    3.8932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4537    3.2506    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9363    2.6080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7515    2.4812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5667    2.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0841    2.9971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8646    1.5851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5705    2.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4076    0.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1412    0.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3318    0.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7888    0.6446    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5217   -0.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9702    0.4845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1761    0.2607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7817   -0.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9499   -0.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3468    0.0605    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8864    0.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3575    1.1189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5239    1.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9271    0.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1083    0.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6973    1.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5166    2.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0552    1.4254    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3267    2.2044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6838   -0.4305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7776   -1.2502    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0209   -0.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5343   -1.5788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6280   -2.3985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7217   -3.2182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3847   -2.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0477   -2.2362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9650   -2.8895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3020   -3.3805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0588   -3.7092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083   -2.5608    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5484   -2.2322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4547   -3.0519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1146   -1.7412    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8713   -2.0698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6421   -1.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6385    3.3773    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1559    4.0199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1211    2.7347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  6  0  0  0
  4  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  1  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 15  1  6  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  6  0  0  0
 24 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  2  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 17 36  1  0  0  0  0
 22 36  1  0  0  0  0
 36 37  1  1  0  0  0
 28 38  1  6  0  0  0
 39 38  1  6  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  6  0  0  0
 44 45  1  0  0  0  0
 42 46  1  0  0  0  0
 46 47  1  6  0  0  0
 46 48  1  1  0  0  0
 46 49  1  0  0  0  0
 49 50  1  1  0  0  0
 49 51  1  6  0  0  0
 49 52  1  0  0  0  0
 39 52  1  0  0  0  0
 52 53  1  6  0  0  0
 52 54  1  6  0  0  0
 12 55  1  0  0  0  0
  2 55  1  0  0  0  0
 55 56  1  1  0  0  0
 55 57  1  1  0  0  0
M  END
Download

3D MOL for HMDB0341391 (Rubusoside)

Download
3D SDF for HMDB0341391 (Rubusoside)

  Mrv1652309092223302D          

 57 62  0  0  1  0            999 V2000
    1.8233    3.5041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3407    4.1467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5255    4.2734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    4.7893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0428    4.9161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5602    5.5587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6733    4.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4885    4.5358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1906    5.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0058    5.1784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9711    3.8932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4537    3.2506    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9363    2.6080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7515    2.4812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5667    2.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0841    2.9971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8646    1.5851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5705    2.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4076    0.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1412    0.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3318    0.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7888    0.6446    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5217   -0.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9702    0.4845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1761    0.2607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7817   -0.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9499   -0.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3468    0.0605    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8864    0.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3575    1.1189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5239    1.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9271    0.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1083    0.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6973    1.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5166    2.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0552    1.4254    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3267    2.2044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6838   -0.4305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7776   -1.2502    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0209   -0.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5343   -1.5788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6280   -2.3985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7217   -3.2182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3847   -2.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0477   -2.2362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9650   -2.8895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3020   -3.3805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0588   -3.7092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083   -2.5608    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5484   -2.2322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4547   -3.0519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1146   -1.7412    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8713   -2.0698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6421   -1.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6385    3.3773    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1559    4.0199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1211    2.7347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  6  0  0  0
  4  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  1  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 15  1  6  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  6  0  0  0
 24 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  2  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 17 36  1  0  0  0  0
 22 36  1  0  0  0  0
 36 37  1  1  0  0  0
 28 38  1  6  0  0  0
 39 38  1  6  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  6  0  0  0
 44 45  1  0  0  0  0
 42 46  1  0  0  0  0
 46 47  1  6  0  0  0
 46 48  1  1  0  0  0
 46 49  1  0  0  0  0
 49 50  1  1  0  0  0
 49 51  1  6  0  0  0
 49 52  1  0  0  0  0
 39 52  1  0  0  0  0
 52 53  1  6  0  0  0
 52 54  1  6  0  0  0
 12 55  1  0  0  0  0
  2 55  1  0  0  0  0
 55 56  1  1  0  0  0
 55 57  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0341391

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]1(O)[C@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(OC(=O)[C@]2(C)CCC[C@@]3(C)[C@]4([H])CC[C@@]5(C[C@]4(CC5=C)CC[C@]23[H])O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C32H50O13/c1-15-11-31-9-5-18-29(2,7-4-8-30(18,3)28(41)44-26-24(39)22(37)20(35)16(12-33)42-26)19(31)6-10-32(15,14-31)45-27-25(40)23(38)21(36)17(13-34)43-27/h16-27,33-40H,1,4-14H2,2-3H3/t16-,17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,29-,30-,31-,32+/m1/s1

> <INCHI_KEY>
YWPVROCHNBYFTP-OSHKXICASA-N

> <FORMULA>
C32H50O13

> <MOLECULAR_WEIGHT>
642.739

> <EXACT_MASS>
642.32514167

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
66.91943392199832

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,4S,5R,9S,10R,13S)-5,9-dimethyl-14-methylidene-13-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate

> <JCHEM_LOGP>
-0.3903727396666654

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.423805826728465

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.901798186729996

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083854595205

> <JCHEM_POLAR_SURFACE_AREA>
215.82999999999998

> <JCHEM_REFRACTIVITY>
153.73619999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,4S,5R,9S,10R,13S)-5,9-dimethyl-14-methylidene-13-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for HMDB0341391 (Rubusoside)
Download
PDB for HMDB0341391 (Rubusoside)
HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  H   UNK     0       3.403   6.541   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       4.369   7.740   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.848   7.977   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       5.335   8.940   0.000  0.00  0.00           C+0
HETATM    5  H   UNK     0       3.813   9.177   0.000  0.00  0.00           H+0
HETATM    6  O   UNK     0       4.779  10.376   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.857   8.703   0.000  0.00  0.00           C+0
HETATM    8  H   UNK     0       8.378   8.467   0.000  0.00  0.00           H+0
HETATM    9  C   UNK     0       7.823   9.903   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.344   9.666   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       7.413   7.267   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.447   6.068   0.000  0.00  0.00           C+0
HETATM   13  H   UNK     0       5.481   4.868   0.000  0.00  0.00           H+0
HETATM   14  O   UNK     0       7.003   4.632   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       8.525   4.395   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       9.490   5.595   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.081   2.959   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.398   3.756   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.094   1.799   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.597   0.342   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.086   0.044   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.072   1.203   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.574  -0.254   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.544   0.904   0.000  0.00  0.00           C+0
HETATM   25  H   UNK     0       4.062   0.487   0.000  0.00  0.00           H+0
HETATM   26  C   UNK     0       5.192  -0.679   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.640  -1.051   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.514   0.113   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.521   1.061   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.401   2.089   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.845   2.718   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.731   1.526   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.202   1.714   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.035   3.549   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.564   3.842   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.570   2.661   0.000  0.00  0.00           C+0
HETATM   37  H   UNK     0       8.077   4.115   0.000  0.00  0.00           H+0
HETATM   38  O   UNK     0       1.277  -0.804   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.451  -2.334   0.000  0.00  0.00           C+0
HETATM   40  H   UNK     0       0.039  -1.720   0.000  0.00  0.00           H+0
HETATM   41  O   UNK     0       2.864  -2.947   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       3.039  -4.477   0.000  0.00  0.00           C+0
HETATM   43  H   UNK     0       3.214  -6.007   0.000  0.00  0.00           H+0
HETATM   44  C   UNK     0       4.451  -5.091   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       5.689  -4.174   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       1.801  -5.394   0.000  0.00  0.00           C+0
HETATM   47  H   UNK     0       0.564  -6.310   0.000  0.00  0.00           H+0
HETATM   48  O   UNK     0       1.976  -6.924   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       0.389  -4.780   0.000  0.00  0.00           C+0
HETATM   50  H   UNK     0      -1.024  -4.167   0.000  0.00  0.00           H+0
HETATM   51  O   UNK     0      -0.849  -5.697   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       0.214  -3.250   0.000  0.00  0.00           C+0
HETATM   53  H   UNK     0       1.626  -3.864   0.000  0.00  0.00           H+0
HETATM   54  O   UNK     0      -1.199  -2.637   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       4.925   6.304   0.000  0.00  0.00           C+0
HETATM   56  H   UNK     0       5.891   7.504   0.000  0.00  0.00           H+0
HETATM   57  O   UNK     0       3.959   5.105   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   55                                             
CONECT    3    2                                                            
CONECT    4    2    5    6    7                                             
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    4    8    9   11                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9                                                            
CONECT   11    7   12                                                       
CONECT   12   11   13   14   55                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19   36                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   36                                             
CONECT   23   22                                                            
CONECT   24   22   25   26   30                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   32   38                                             
CONECT   29   28   30                                                       
CONECT   30   29   24   31   34                                             
CONECT   31   30   32                                                       
CONECT   32   31   28   33                                                  
CONECT   33   32                                                            
CONECT   34   30   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   17   22   37                                             
CONECT   37   36                                                            
CONECT   38   28   39                                                       
CONECT   39   38   40   41   52                                             
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   44   46                                             
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44                                                            
CONECT   46   42   47   48   49                                             
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   46   50   51   52                                             
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   49   39   53   54                                             
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   12    2   56   57                                             
CONECT   56   55                                                            
CONECT   57   55                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  124    0
END

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3D PDB for HMDB0341391 (Rubusoside)
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SMILES for HMDB0341391 (Rubusoside)
[H][C@]1(O)[C@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(OC(=O)[C@]2(C)CCC[C@@]3(C)[C@]4([H])CC[C@@]5(C[C@]4(CC5=C)CC[C@]23[H])O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]1([H])O
Download
INCHI for HMDB0341391 (Rubusoside)
InChI=1S/C32H50O13/c1-15-11-31-9-5-18-29(2,7-4-8-30(18,3)28(41)44-26-24(39)22(37)20(35)16(12-33)42-26)19(31)6-10-32(15,14-31)45-27-25(40)23(38)21(36)17(13-34)43-27/h16-27,33-40H,1,4-14H2,2-3H3/t16-,17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,29-,30-,31-,32+/m1/s1
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC32H50O13
Average Molecular Weight642.739
Monoisotopic Molecular Weight642.32514167
IUPAC Name(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,4S,5R,9S,10R,13S)-5,9-dimethyl-14-methylidene-13-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate
Traditional Name(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,4S,5R,9S,10R,13S)-5,9-dimethyl-14-methylidene-13-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate
CAS Registry NumberNot Available
SMILES
[H][C@]1(O)[C@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(OC(=O)[C@]2(C)CCC[C@@]3(C)[C@]4([H])CC[C@@]5(C[C@]4(CC5=C)CC[C@]23[H])O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]1([H])O
InChI Identifier
InChI=1S/C32H50O13/c1-15-11-31-9-5-18-29(2,7-4-8-30(18,3)28(41)44-26-24(39)22(37)20(35)16(12-33)42-26)19(31)6-10-32(15,14-31)45-27-25(40)23(38)21(36)17(13-34)43-27/h16-27,33-40H,1,4-14H2,2-3H3/t16-,17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,29-,30-,31-,32+/m1/s1
InChI KeyYWPVROCHNBYFTP-OSHKXICASA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as steviol glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically linked to a steviol (a diterpenoid based on a 13-Hydroxykaur-16-en-18-oic acid) moiety.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTerpene glycosides  
Direct ParentSteviol glycosides  
Alternative Parents
Substituents
  • Steviol glycoside
    • 

  • Diterpenoid
    • 

  • Kaurane diterpenoid
    • 

  • Fatty acyl glycoside
    • 

  • Fatty acyl glycoside of mono- or disaccharide
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Fatty acyl
    • 

  • Monosaccharide
    • 

  • Oxane
    • 

  • Carboxylic acid ester
    • 

  • Secondary alcohol
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Acetal
    • 

  • Carboxylic acid derivative
    • 

  • Polyol
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • Organic oxide
    • 

  • Carbonyl group
    • 

  • Primary alcohol
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.39ChemAxon
pKa (Strongest Acidic)11.9ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area215.83 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity153.74 m³·mol⁻¹ChemAxon
Polarizability66.92 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties
Predicted Retention Times 
Not Available
Predicted Kovats Retention Indices
Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
    • 

  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation  details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation  details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID23334893  
KEGG Compound IDNot Available
BioCyc IDCPD-14505  
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24721373  
PDB IDNot Available
ChEBI ID145021  
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simon-Manso Y, Marupaka R, Yan X, Liang Y, Telu KH, Mirokhin Y, Stein SE: Mass Spectrometry Fingerprints of Small-Molecule Metabolites in Biofluids: Building a Spectral Library of Recurrent Spectra for Urine Analysis. Anal Chem. 2019 Sep 17;91(18):12021-12029. doi: 10.1021/acs.analchem.9b02977. Epub 2019 Aug 30. [PubMed:31424920  ]