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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:08:16 UTC

Update Date

2022-03-07 02:55:07 UTC

HMDB ID

HMDB0036943

Secondary Accession Numbers

HMDB36943

Metabolite Identification

Common Name

Oleragenoside

Description

Oleragenoside belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review a small amount of articles have been published on Oleragenoside.

Structure

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


  Mrv0541 05061309252D          

 58 64  0  0  0  0            999 V2000
    0.8497    6.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9103    6.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1923    3.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3765    1.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0488    2.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7857    3.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7634    4.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4778    4.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4779    1.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7634    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    5.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6656    3.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    4.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    3.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6656    5.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9068    3.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2379    1.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4371    1.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0489    4.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6656    4.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6213    3.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2380    2.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1923    2.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4778    3.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    3.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    3.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4791    2.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4791    3.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2379    4.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7647    1.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7647    3.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6212    2.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7647    4.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235    3.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0502    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    3.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    5.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1923    3.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9068    1.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0489    3.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7633    3.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    4.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    1.3579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1550    0.3632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3357    3.4204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6669    2.5955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6669    4.2454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1936    1.7704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1936    3.4205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2379    5.0705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7647    0.9454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0502    4.6580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4792    4.6580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    3.0080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235    3.0079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0502    3.0079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3357    1.7704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    4.2455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 19  7  2  0  0  0  0
 20 15  1  0  0  0  0
 20 19  1  0  0  0  0
 21 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23  9  1  0  0  0  0
 24  8  1  0  0  0  0
 25 22  1  0  0  0  0
 26 25  1  0  0  0  0
 28 27  1  0  0  0  0
 29 26  1  0  0  0  0
 30 27  1  0  0  0  0
 31 28  1  0  0  0  0
 32 21  1  0  0  0  0
 33 31  1  0  0  0  0
 34 29  1  0  0  0  0
 35 30  1  0  0  0  0
 37  1  1  0  0  0  0
 37  2  1  0  0  0  0
 37 11  1  0  0  0  0
 37 15  1  0  0  0  0
 38  3  1  0  0  0  0
 38 16  1  0  0  0  0
 38 23  1  0  0  0  0
 38 24  1  0  0  0  0
 39  4  1  0  0  0  0
 39 18  1  0  0  0  0
 39 23  1  0  0  0  0
 39 32  1  0  0  0  0
 40  5  1  0  0  0  0
 40 12  1  0  0  0  0
 40 19  1  0  0  0  0
 41  6  1  0  0  0  0
 41 10  1  0  0  0  0
 41 24  1  0  0  0  0
 41 40  1  0  0  0  0
 42 13  1  0  0  0  0
 42 14  1  0  0  0  0
 42 20  1  0  0  0  0
 42 36  1  0  0  0  0
 43 17  1  0  0  0  0
 44 18  2  0  0  0  0
 45 21  1  0  0  0  0
 46 25  1  0  0  0  0
 47 26  1  0  0  0  0
 48 27  1  0  0  0  0
 49 28  1  0  0  0  0
 50 29  1  0  0  0  0
 51 30  1  0  0  0  0
 52 33  2  0  0  0  0
 53 33  1  0  0  0  0
 54 36  2  0  0  0  0
 55 22  1  0  0  0  0
 55 34  1  0  0  0  0
 56 31  1  0  0  0  0
 56 35  1  0  0  0  0
 57 32  1  0  0  0  0
 57 35  1  0  0  0  0
 58 34  1  0  0  0  0
 58 36  1  0  0  0  0
M  END

HMDB0036943
     RDKit          3D
Oleragenoside
122128  0  0  0  0  0  0  0  0999 V2000
    5.2791   -4.0978   -0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2571   -3.2523    0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6421   -4.2366    1.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0733   -2.2849    1.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3348   -1.0767    1.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7050   -0.3314    0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8782    0.2084   -0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1319   -0.1431   -1.3713 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7639    1.1203    0.3618 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8851    1.6394   -0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9976    1.3562    0.4467 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1472    1.3832   -0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3041    1.5912    0.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3540    0.5553    1.6063 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0831    2.4577   -1.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8558    1.8800   -2.5781 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1566    3.5901   -1.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8030    4.4682   -0.1456 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8194    3.1442   -0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8533    3.4511   -1.4356 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9270    0.7740    1.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7317    1.3269    0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9731    0.3455   -0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5304    0.6596   -1.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4909   -0.9599    0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8050   -1.7459    0.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5707   -1.3597    1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2317   -0.6481    0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7207   -0.4473    0.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0222    0.4165    1.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2578   -1.8306    0.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7326   -1.9733    0.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3987   -1.9365    1.9406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4342   -1.0455   -0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9881    0.0552    0.3593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3492    0.1683    0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9121   -0.0128    1.5781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2722   -0.0442    1.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8902    0.9079    2.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1427    0.9682    2.6280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1567    1.7511    3.3591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9300    0.1560    0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0574   -1.0701   -0.4456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3385    1.2356   -0.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0643    2.4227   -0.5470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8824    1.4748   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1675    2.0973   -1.1742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4924   -0.7874   -1.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1099   -0.0124   -2.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1193   -2.1179   -1.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0605   -2.7865   -2.3391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3064    0.0169   -0.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4004    0.1501   -2.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0408    0.6556   -1.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5164    0.5145   -0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8358    1.8520    0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8884   -1.2651   -0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2387   -2.6704   -0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7122   -3.4897   -1.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7888   -5.0038   -0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1264   -4.3350    0.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9733   -4.9635    1.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5019   -4.7494    1.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1400   -3.6293    2.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9783   -1.9369    0.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4990   -2.7691    2.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0954   -0.3431    2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6128   -1.2193    2.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9774    1.2385   -1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2637    0.3766   -0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2708    1.5167    0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2388    2.5626    1.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5634    0.5490    2.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1139    2.9026   -1.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6808    1.3425   -2.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0359    4.1730   -1.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3057    5.3210   -0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6110    3.6500    0.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0913    2.9395   -2.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6801    0.5418    2.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6657    1.6257    1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0158    2.2376   -0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0806    1.7302    1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9864    1.5611   -2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5678   -0.1936   -2.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5787    1.0593   -1.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2302   -2.7153    1.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0810   -2.3045    1.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5199   -0.7906    2.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2332   -1.4228   -0.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2586    1.4541    1.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2297    0.2621    2.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9364    0.0268    2.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6811   -2.6518    0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0396   -1.9655    1.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9137   -3.0248    0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2640   -2.4198    1.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3150   -1.6077   -0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7565   -0.6992   -0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5842   -1.0693    1.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2143    1.7016    4.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0001    0.4577    0.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2521   -1.7463    0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061309252D          

 58 64  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0036943

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C42H64O16/c1-37(2)11-13-42(36(54)58-34-29(50)26(47)25(46)22(17-43)55-34)14-12-40(5)19(20(42)15-37)7-8-24-38(3)16-21(45)32(39(4,18-44)23(38)9-10-41(24,40)6)57-35-30(51)27(48)28(49)31(56-35)33(52)53/h7,18,20-32,34-35,43,45-51H,8-17H2,1-6H3,(H,52,53)

> <INCHI_KEY>
QUKCKUMUBOPETR-UHFFFAOYSA-N

> <FORMULA>
C42H64O16

> <MOLECULAR_WEIGHT>
824.948

> <EXACT_MASS>
824.419436

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
86.9014996842021

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[4-formyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
0.8343769720000002

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.911402320249799

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.378281511165352

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483977515465424

> <JCHEM_POLAR_SURFACE_AREA>
270.2

> <JCHEM_REFRACTIVITY>
200.48970000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[4-formyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036943
     RDKit          3D
Oleragenoside
122128  0  0  0  0  0  0  0  0999 V2000
    5.2791   -4.0978   -0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2571   -3.2523    0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6421   -4.2366    1.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0733   -2.2849    1.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3348   -1.0767    1.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7050   -0.3314    0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8782    0.2084   -0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1319   -0.1431   -1.3713 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7639    1.1203    0.3618 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8851    1.6394   -0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9976    1.3562    0.4467 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1472    1.3832   -0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3041    1.5912    0.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3540    0.5553    1.6063 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8558    1.8800   -2.5781 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0222    0.4165    1.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9121   -0.0128    1.5781 O   0  0  0  0  0  0  0  0  0  0  0  0
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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       1.586  12.184   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.566  12.184   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.092   7.155   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.436   2.125   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.091   4.845   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.467   7.174   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.425   8.695   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.759   7.925   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.759   3.305   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.425   4.075   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.910  10.235   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.242   5.615   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.910   8.695   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.576   6.385   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.242  10.235   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.426   6.385   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.911   3.305   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.416   2.125   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.091   7.925   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.242   8.695   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.760   5.615   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.911   4.845   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.092   4.075   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.759   6.385   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.244   5.615   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.244   7.155   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -12.094   4.075   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -12.094   5.615   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.911   7.925   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -10.761   3.305   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -10.761   6.385   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.760   4.075   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -10.761   7.925   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.577   7.155   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -9.427   4.075   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.910   7.155   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.576  11.005   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.092   5.615   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.426   3.305   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.091   6.385   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.425   5.615   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.576   7.925   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       9.244   2.535   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -5.889   0.678   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -8.093   6.385   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      10.578   4.845   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      10.578   7.925   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0     -13.428   3.305   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0     -13.428   6.385   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       7.911   9.465   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0     -10.761   1.765   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -9.427   8.695   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0     -12.095   8.695   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       3.910   5.615   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       6.577   5.615   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -9.427   5.615   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -8.093   3.305   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       5.243   7.925   0.000  0.00  0.00           O+0
CONECT    1   37                                                            
CONECT    2   37                                                            
CONECT    3   38                                                            
CONECT    4   39                                                            
CONECT    5   40                                                            
CONECT    6   41                                                            
CONECT    7    8   19                                                       
CONECT    8    7   24                                                       
CONECT    9   10   23                                                       
CONECT   10    9   41                                                       
CONECT   11   13   37                                                       
CONECT   12   14   40                                                       
CONECT   13   11   42                                                       
CONECT   14   12   42                                                       
CONECT   15   20   37                                                       
CONECT   16   21   38                                                       
CONECT   17   22   43                                                       
CONECT   18   39   44                                                       
CONECT   19    7   20   40                                                  
CONECT   20   15   19   42                                                  
CONECT   21   16   32   45                                                  
CONECT   22   17   25   55                                                  
CONECT   23    9   38   39                                                  
CONECT   24    8   38   41                                                  
CONECT   25   22   26   46                                                  
CONECT   26   25   29   47                                                  
CONECT   27   28   30   48                                                  
CONECT   28   27   31   49                                                  
CONECT   29   26   34   50                                                  
CONECT   30   27   35   51                                                  
CONECT   31   28   33   56                                                  
CONECT   32   21   39   57                                                  
CONECT   33   31   52   53                                                  
CONECT   34   29   55   58                                                  
CONECT   35   30   56   57                                                  
CONECT   36   42   54   58                                                  
CONECT   37    1    2   11   15                                             
CONECT   38    3   16   23   24                                             
CONECT   39    4   18   23   32                                             
CONECT   40    5   12   19   41                                             
CONECT   41    6   10   24   40                                             
CONECT   42   13   14   20   36                                             
CONECT   43   17                                                            
CONECT   44   18                                                            
CONECT   45   21                                                            
CONECT   46   25                                                            
CONECT   47   26                                                            
CONECT   48   27                                                            
CONECT   49   28                                                            
CONECT   50   29                                                            
CONECT   51   30                                                            
CONECT   52   33                                                            
CONECT   53   33                                                            
CONECT   54   36                                                            
CONECT   55   22   34                                                       
CONECT   56   31   35                                                       
CONECT   57   32   35                                                       
CONECT   58   34   36                                                       
MASTER        0    0    0    0    0    0    0    0   58    0  128    0
END

COMPND    HMDB0036943
HETATM    1  C1  UNL     1       5.279  -4.098  -0.262  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.257  -3.252   0.520  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.642  -4.237   1.500  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.073  -2.285   1.322  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.335  -1.077   1.755  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.705  -0.331   0.565  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.878   0.208  -0.182  1.00  0.00           C  
HETATM    8  O1  UNL     1       5.132  -0.143  -1.371  1.00  0.00           O  
HETATM    9  O2  UNL     1       5.764   1.120   0.362  1.00  0.00           O  
HETATM   10  C8  UNL     1       6.885   1.639  -0.343  1.00  0.00           C  
HETATM   11  O3  UNL     1       7.998   1.356   0.447  1.00  0.00           O  
HETATM   12  C9  UNL     1       9.147   1.383  -0.299  1.00  0.00           C  
HETATM   13  C10 UNL     1      10.304   1.591   0.676  1.00  0.00           C  
HETATM   14  O4  UNL     1      10.354   0.555   1.606  1.00  0.00           O  
HETATM   15  C11 UNL     1       9.083   2.458  -1.328  1.00  0.00           C  
HETATM   16  O5  UNL     1       8.856   1.880  -2.578  1.00  0.00           O  
HETATM   17  C12 UNL     1       8.157   3.590  -1.021  1.00  0.00           C  
HETATM   18  O6  UNL     1       8.803   4.468  -0.146  1.00  0.00           O  
HETATM   19  C13 UNL     1       6.819   3.144  -0.471  1.00  0.00           C  
HETATM   20  O7  UNL     1       5.853   3.451  -1.436  1.00  0.00           O  
HETATM   21  C14 UNL     1       2.927   0.774   1.188  1.00  0.00           C  
HETATM   22  C15 UNL     1       1.732   1.327   0.524  1.00  0.00           C  
HETATM   23  C16 UNL     1       0.973   0.345  -0.372  1.00  0.00           C  
HETATM   24  C17 UNL     1       1.530   0.660  -1.778  1.00  0.00           C  
HETATM   25  C18 UNL     1       1.491  -0.960   0.081  1.00  0.00           C  
HETATM   26  C19 UNL     1       0.805  -1.746   0.834  1.00  0.00           C  
HETATM   27  C20 UNL     1      -0.571  -1.360   1.296  1.00  0.00           C  
HETATM   28  C21 UNL     1      -1.232  -0.648   0.168  1.00  0.00           C  
HETATM   29  C22 UNL     1      -2.721  -0.447   0.406  1.00  0.00           C  
HETATM   30  C23 UNL     1      -3.022   0.417   1.590  1.00  0.00           C  
HETATM   31  C24 UNL     1      -3.258  -1.831   0.816  1.00  0.00           C  
HETATM   32  C25 UNL     1      -4.733  -1.973   0.708  1.00  0.00           C  
HETATM   33  O8  UNL     1      -5.399  -1.937   1.941  1.00  0.00           O  
HETATM   34  C26 UNL     1      -5.434  -1.045  -0.239  1.00  0.00           C  
HETATM   35  O9  UNL     1      -5.988   0.055   0.359  1.00  0.00           O  
HETATM   36  C27 UNL     1      -7.349   0.168   0.291  1.00  0.00           C  
HETATM   37  O10 UNL     1      -7.912  -0.013   1.578  1.00  0.00           O  
HETATM   38  C28 UNL     1      -9.272  -0.044   1.574  1.00  0.00           C  
HETATM   39  C29 UNL     1      -9.890   0.908   2.537  1.00  0.00           C  
HETATM   40  O11 UNL     1     -11.143   0.968   2.628  1.00  0.00           O  
HETATM   41  O12 UNL     1      -9.157   1.751   3.359  1.00  0.00           O  
HETATM   42  C30 UNL     1      -9.930   0.156   0.248  1.00  0.00           C  
HETATM   43  O13 UNL     1     -10.057  -1.070  -0.446  1.00  0.00           O  
HETATM   44  C31 UNL     1      -9.338   1.236  -0.595  1.00  0.00           C  
HETATM   45  O14 UNL     1     -10.064   2.423  -0.547  1.00  0.00           O  
HETATM   46  C32 UNL     1      -7.882   1.475  -0.190  1.00  0.00           C  
HETATM   47  O15 UNL     1      -7.167   2.097  -1.174  1.00  0.00           O  
HETATM   48  C33 UNL     1      -4.492  -0.787  -1.369  1.00  0.00           C  
HETATM   49  C34 UNL     1      -5.110  -0.012  -2.519  1.00  0.00           C  
HETATM   50  C35 UNL     1      -4.119  -2.118  -1.913  1.00  0.00           C  
HETATM   51  O16 UNL     1      -5.060  -2.786  -2.339  1.00  0.00           O  
HETATM   52  C36 UNL     1      -3.306   0.017  -0.872  1.00  0.00           C  
HETATM   53  C37 UNL     1      -2.400   0.150  -2.034  1.00  0.00           C  
HETATM   54  C38 UNL     1      -1.041   0.656  -1.827  1.00  0.00           C  
HETATM   55  C39 UNL     1      -0.516   0.515  -0.372  1.00  0.00           C  
HETATM   56  C40 UNL     1      -0.836   1.852   0.233  1.00  0.00           C  
HETATM   57  C41 UNL     1       2.888  -1.265  -0.309  1.00  0.00           C  
HETATM   58  C42 UNL     1       3.239  -2.670  -0.369  1.00  0.00           C  
HETATM   59  H1  UNL     1       5.712  -3.490  -1.097  1.00  0.00           H  
HETATM   60  H2  UNL     1       4.789  -5.004  -0.663  1.00  0.00           H  
HETATM   61  H3  UNL     1       6.126  -4.335   0.422  1.00  0.00           H  
HETATM   62  H4  UNL     1       2.973  -4.964   1.008  1.00  0.00           H  
HETATM   63  H5  UNL     1       4.502  -4.749   2.000  1.00  0.00           H  
HETATM   64  H6  UNL     1       3.140  -3.629   2.284  1.00  0.00           H  
HETATM   65  H7  UNL     1       5.978  -1.937   0.742  1.00  0.00           H  
HETATM   66  H8  UNL     1       5.499  -2.769   2.226  1.00  0.00           H  
HETATM   67  H9  UNL     1       5.095  -0.343   2.156  1.00  0.00           H  
HETATM   68  H10 UNL     1       3.613  -1.219   2.569  1.00  0.00           H  
HETATM   69  H11 UNL     1       6.977   1.239  -1.351  1.00  0.00           H  
HETATM   70  H12 UNL     1       9.264   0.377  -0.769  1.00  0.00           H  
HETATM   71  H13 UNL     1      11.271   1.517   0.097  1.00  0.00           H  
HETATM   72  H14 UNL     1      10.239   2.563   1.168  1.00  0.00           H  
HETATM   73  H15 UNL     1       9.563   0.549   2.203  1.00  0.00           H  
HETATM   74  H16 UNL     1      10.114   2.903  -1.398  1.00  0.00           H  
HETATM   75  H17 UNL     1       9.681   1.343  -2.803  1.00  0.00           H  
HETATM   76  H18 UNL     1       8.036   4.173  -1.980  1.00  0.00           H  
HETATM   77  H19 UNL     1       8.306   5.321  -0.199  1.00  0.00           H  
HETATM   78  H20 UNL     1       6.611   3.650   0.481  1.00  0.00           H  
HETATM   79  H21 UNL     1       6.091   2.940  -2.262  1.00  0.00           H  
HETATM   80  H22 UNL     1       2.680   0.542   2.274  1.00  0.00           H  
HETATM   81  H23 UNL     1       3.666   1.626   1.329  1.00  0.00           H  
HETATM   82  H24 UNL     1       2.016   2.238  -0.051  1.00  0.00           H  
HETATM   83  H25 UNL     1       1.081   1.730   1.345  1.00  0.00           H  
HETATM   84  H26 UNL     1       0.986   1.561  -2.196  1.00  0.00           H  
HETATM   85  H27 UNL     1       1.568  -0.194  -2.437  1.00  0.00           H  
HETATM   86  H28 UNL     1       2.579   1.059  -1.684  1.00  0.00           H  
HETATM   87  H29 UNL     1       1.230  -2.715   1.158  1.00  0.00           H  
HETATM   88  H30 UNL     1      -1.081  -2.304   1.546  1.00  0.00           H  
HETATM   89  H31 UNL     1      -0.520  -0.791   2.249  1.00  0.00           H  
HETATM   90  H32 UNL     1      -1.233  -1.423  -0.668  1.00  0.00           H  
HETATM   91  H33 UNL     1      -3.259   1.454   1.385  1.00  0.00           H  
HETATM   92  H34 UNL     1      -2.230   0.262   2.368  1.00  0.00           H  
HETATM   93  H35 UNL     1      -3.936   0.027   2.135  1.00  0.00           H  
HETATM   94  H36 UNL     1      -2.681  -2.652   0.348  1.00  0.00           H  
HETATM   95  H37 UNL     1      -3.040  -1.965   1.923  1.00  0.00           H  
HETATM   96  H38 UNL     1      -4.914  -3.025   0.328  1.00  0.00           H  
HETATM   97  H39 UNL     1      -6.264  -2.420   1.811  1.00  0.00           H  
HETATM   98  H40 UNL     1      -6.315  -1.608  -0.680  1.00  0.00           H  
HETATM   99  H41 UNL     1      -7.757  -0.699  -0.287  1.00  0.00           H  
HETATM  100  H42 UNL     1      -9.584  -1.069   1.935  1.00  0.00           H  
HETATM  101  H43 UNL     1      -9.214   1.702   4.389  1.00  0.00           H  
HETATM  102  H44 UNL     1     -11.000   0.458   0.455  1.00  0.00           H  
HETATM  103  H45 UNL     1     -10.252  -1.746   0.280  1.00  0.00           H  
HETATM  104  H46 UNL     1      -9.304   0.883  -1.647  1.00  0.00           H  
HETATM  105  H47 UNL     1     -10.636   2.564  -1.337  1.00  0.00           H  
HETATM  106  H48 UNL     1      -7.891   2.175   0.692  1.00  0.00           H  
HETATM  107  H49 UNL     1      -6.784   2.957  -0.910  1.00  0.00           H  
HETATM  108  H50 UNL     1      -4.913   1.063  -2.332  1.00  0.00           H  
HETATM  109  H51 UNL     1      -4.626  -0.370  -3.452  1.00  0.00           H  
HETATM  110  H52 UNL     1      -6.188  -0.253  -2.620  1.00  0.00           H  
HETATM  111  H53 UNL     1      -3.160  -2.557  -1.979  1.00  0.00           H  
HETATM  112  H54 UNL     1      -3.738   1.044  -0.672  1.00  0.00           H  
HETATM  113  H55 UNL     1      -2.934   0.831  -2.767  1.00  0.00           H  
HETATM  114  H56 UNL     1      -2.359  -0.816  -2.623  1.00  0.00           H  
HETATM  115  H57 UNL     1      -1.010   1.740  -2.144  1.00  0.00           H  
HETATM  116  H58 UNL     1      -0.374   0.139  -2.545  1.00  0.00           H  
HETATM  117  H59 UNL     1      -0.033   2.572  -0.103  1.00  0.00           H  
HETATM  118  H60 UNL     1      -1.752   2.315  -0.247  1.00  0.00           H  
HETATM  119  H61 UNL     1      -0.909   1.917   1.301  1.00  0.00           H  
HETATM  120  H62 UNL     1       3.077  -0.819  -1.341  1.00  0.00           H  
HETATM  121  H63 UNL     1       2.317  -3.307  -0.346  1.00  0.00           H  
HETATM  122  H64 UNL     1       3.602  -2.914  -1.430  1.00  0.00           H  
CONECT    1    2   59   60   61
CONECT    2    3    4   58
CONECT    3   62   63   64
CONECT    4    5   65   66
CONECT    5    6   67   68
CONECT    6    7   21   57
CONECT    7    8    8    9
CONECT    9   10
CONECT   10   11   19   69
CONECT   11   12
CONECT   12   13   15   70
CONECT   13   14   71   72
CONECT   14   73
CONECT   15   16   17   74
CONECT   16   75
CONECT   17   18   19   76
CONECT   18   77
CONECT   19   20   78
CONECT   20   79
CONECT   21   22   80   81
CONECT   22   23   82   83
CONECT   23   24   25   55
CONECT   24   84   85   86
CONECT   25   26   26   57
CONECT   26   27   87
CONECT   27   28   88   89
CONECT   28   29   55   90
CONECT   29   30   31   52
CONECT   30   91   92   93
CONECT   31   32   94   95
CONECT   32   33   34   96
CONECT   33   97
CONECT   34   35   48   98
CONECT   35   36
CONECT   36   37   46   99
CONECT   37   38
CONECT   38   39   42  100
CONECT   39   40   40   41
CONECT   41  101
CONECT   42   43   44  102
CONECT   43  103
CONECT   44   45   46  104
CONECT   45  105
CONECT   46   47  106
CONECT   47  107
CONECT   48   49   50   52
CONECT   49  108  109  110
CONECT   50   51   51  111
CONECT   52   53  112
CONECT   53   54  113  114
CONECT   54   55  115  116
CONECT   55   56
CONECT   56  117  118  119
CONECT   57   58  120
CONECT   58  121  122
END

HMDB0036943
     RDKit          3D
Oleragenoside
122128  0  0  0  0  0  0  0  0999 V2000
    5.2791   -4.0978   -0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2571   -3.2523    0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6421   -4.2366    1.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0733   -2.2849    1.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3348   -1.0767    1.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7050   -0.3314    0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8782    0.2084   -0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1319   -0.1431   -1.3713 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7639    1.1203    0.3618 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8851    1.6394   -0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9976    1.3562    0.4467 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1472    1.3832   -0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3041    1.5912    0.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3540    0.5553    1.6063 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0831    2.4577   -1.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8558    1.8800   -2.5781 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1566    3.5901   -1.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8030    4.4682   -0.1456 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8194    3.1442   -0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8533    3.4511   -1.4356 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9270    0.7740    1.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7317    1.3269    0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9731    0.3455   -0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5304    0.6596   -1.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4909   -0.9599    0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8050   -1.7459    0.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5707   -1.3597    1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2317   -0.6481    0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7207   -0.4473    0.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0222    0.4165    1.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2578   -1.8306    0.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7326   -1.9733    0.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3987   -1.9365    1.9406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4342   -1.0455   -0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9881    0.0552    0.3593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3492    0.1683    0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9121   -0.0128    1.5781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2722   -0.0442    1.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8902    0.9079    2.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1427    0.9682    2.6280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1567    1.7511    3.3591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9300    0.1560    0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0574   -1.0701   -0.4456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3385    1.2356   -0.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0643    2.4227   -0.5470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8824    1.4748   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1675    2.0973   -1.1742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4924   -0.7874   -1.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1099   -0.0124   -2.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1193   -2.1179   -1.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0605   -2.7865   -2.3391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3064    0.0169   -0.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4004    0.1501   -2.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0408    0.6556   -1.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5164    0.5145   -0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8358    1.8520    0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8884   -1.2651   -0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2387   -2.6704   -0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7122   -3.4897   -1.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7888   -5.0038   -0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1264   -4.3350    0.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9733   -4.9635    1.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5019   -4.7494    1.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1400   -3.6293    2.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9783   -1.9369    0.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4990   -2.7691    2.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0954   -0.3431    2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6128   -1.2193    2.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9774    1.2385   -1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2637    0.3766   -0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2708    1.5167    0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2388    2.5626    1.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5634    0.5490    2.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1139    2.9026   -1.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6808    1.3425   -2.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0359    4.1730   -1.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3057    5.3210   -0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6110    3.6500    0.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6657    1.6257    1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0806    1.7302    1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9137   -3.0248    0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2640   -2.4198    1.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7839    2.9568   -0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9134    1.0625   -2.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6260   -0.3704   -3.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1876   -0.2534   -2.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602   -2.5571   -1.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7379    1.0439   -0.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341    0.8314   -2.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3592   -0.8160   -2.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0098    1.7404   -2.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3738    0.1386   -2.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0333    2.5724   -0.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7522    2.3148   -0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9089    1.9169    1.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0771   -0.8190   -1.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3170   -3.3073   -0.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6024   -2.9143   -1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-{[4-formyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate	HMDB

Chemical Formula

C₄₂H₆₄O₁₆

Average Molecular Weight

824.948

Monoisotopic Molecular Weight

824.419436

IUPAC Name

6-{[4-formyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-{[4-formyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

274677-98-4

SMILES

CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C42H64O16/c1-37(2)11-13-42(36(54)58-34-29(50)26(47)25(46)22(17-43)55-34)14-12-40(5)19(20(42)15-37)7-8-24-38(3)16-21(45)32(39(4,18-44)23(38)9-10-41(24,40)6)57-35-30(51)27(48)28(49)31(56-35)33(52)53/h7,18,20-32,34-35,43,45-51H,8-17H2,1-6H3,(H,52,53)

InChI Key

QUKCKUMUBOPETR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
Hydroxysteroid
12-hydroxysteroid
Steroid
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Dicarboxylic acid or derivatives
Pyran
Oxane
Monosaccharide
Hydroxy acid
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Acetal
Carboxylic acid derivative
Polyol
Primary alcohol
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Aldehyde
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0036943)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036943)

Source

Endogenous

Endogenous (HMDB: HMDB0036943)

Plant

Plant (HMDB: HMDB0036943)

Animal

Animal (HMDB: HMDB0036943)

Exogenous

Food

Food (HMDB: HMDB0036943)

Vegetable

Leaf vegetable

Spinach (FooDB: FOOD00178)
Green vegetables (FooDB: FOOD00872)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036943)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036943)

Cellular process

Cell signaling (HMDB: HMDB0036943)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036943)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036943)

Nutrient

Nutrient (HMDB: HMDB0036943)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036943)

Emulsifier (HMDB: HMDB0036943)

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.21 g/L	ALOGPS
logP	1.96	ALOGPS
logP	0.83	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	3.38	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	270.2 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	200.49 m³·mol⁻¹	ChemAxon
Polarizability	86.9 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	309.144	30932474
DeepCCS	[M+Na]+	282.918	30932474
AllCCS	[M+H]+	276.8	32859911
AllCCS	[M+H-H2O]+	276.9	32859911
AllCCS	[M+NH4]+	276.8	32859911
AllCCS	[M+Na]+	276.8	32859911
AllCCS	[M-H]-	246.8	32859911
AllCCS	[M+Na-2H]-	252.3	32859911
AllCCS	[M+HCOO]-	258.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Oleragenoside	CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O	3812.1	Standard polar	33892256
Oleragenoside	CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O	5280.1	Standard non polar	33892256
Oleragenoside	CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O	6322.0	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 - Oleragenoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleragenoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleragenoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleragenoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleragenoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleragenoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleragenoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleragenoside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleragenoside GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleragenoside 10V, Positive-QTOF	splash10-06r2-0200309030-3c5238da54f51adf7cd9	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleragenoside 20V, Positive-QTOF	splash10-001a-0300709000-c64f1b833341a06b6da4	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleragenoside 40V, Positive-QTOF	splash10-000i-1300902000-9e5c47207235b02a6633	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleragenoside 10V, Negative-QTOF	splash10-076v-1400029250-d68789cf94e85fa57785	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleragenoside 20V, Negative-QTOF	splash10-03xv-3500219110-39d8406fc0642d6e023c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleragenoside 40V, Negative-QTOF	splash10-01td-9600356000-94edf7d17e945eb88f99	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleragenoside 10V, Negative-QTOF	splash10-00di-0200004190-90cce21db96c0a3147ad	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleragenoside 20V, Negative-QTOF	splash10-059b-3900004230-0a8bc1ea2382b7503bc5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleragenoside 40V, Negative-QTOF	splash10-0cdr-9300405000-303a59ee51833d0e8787	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleragenoside 10V, Positive-QTOF	splash10-004i-0000119380-3bc46433d88dc42a5706	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleragenoside 20V, Positive-QTOF	splash10-06tb-0103209340-207796e15583393c64ce	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleragenoside 40V, Positive-QTOF	splash10-004r-1114901010-870bc937e9d258366901	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015912

KNApSAcK ID

C00057317

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76401311

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1858301

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 ]
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Showing metabocard for Oleragenoside (HMDB0036943)

MOL for HMDB0036943 (Oleragenoside)

3D MOL for HMDB0036943 (Oleragenoside)

3D SDF for HMDB0036943 (Oleragenoside)

3D-SDF for HMDB0036943 (Oleragenoside)

PDB for HMDB0036943 (Oleragenoside)

3D PDB for HMDB0036943 (Oleragenoside)

SMILES for HMDB0036943 (Oleragenoside)

INCHI for HMDB0036943 (Oleragenoside)

Structure for HMDB0036943 (Oleragenoside)

3D Structure for HMDB0036943 (Oleragenoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra