Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:07:45 UTC

Update Date

2022-03-07 02:54:45 UTC

HMDB ID

HMDB0036060

Secondary Accession Numbers

HMDB36060

Metabolite Identification

Common Name

Hebevinoside IV

Description

Hebevinoside IV belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. Based on a literature review a significant number of articles have been published on Hebevinoside IV.

Structure

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


  Mrv0541 05061308522D          

 43 47  0  0  0  0            999 V2000
   -3.6137    4.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4856    5.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1616    4.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4264    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4239    1.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3377    3.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218    4.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596    1.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    1.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4729    4.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2901    4.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9665    3.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498    3.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9620    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256    3.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7135    3.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3665    1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106    2.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0832    0.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7965    5.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1493    3.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    2.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983    2.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278    2.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8953    0.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544    1.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2423    2.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    3.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4271    0.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1468    1.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741    2.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3347    1.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7104    1.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    3.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1817    3.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620    2.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6481    2.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1756   -0.6337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2392    0.6277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6786    2.1796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0226    1.0135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8029    1.0634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0544    2.4700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 14 13  1  0  0  0  0
 16 15  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20 11  2  0  0  0  0
 21  3  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 23 17  2  0  0  0  0
 23 22  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26 17  1  0  0  0  0
 27 14  1  0  0  0  0
 28 21  1  0  0  0  0
 28 24  1  0  0  0  0
 29 25  1  0  0  0  0
 30 29  1  0  0  0  0
 31 26  1  0  0  0  0
 32 30  1  0  0  0  0
 33  4  1  0  0  0  0
 33  5  1  0  0  0  0
 33 23  1  0  0  0  0
 33 27  1  0  0  0  0
 34  6  1  0  0  0  0
 34 15  1  0  0  0  0
 34 22  1  0  0  0  0
 34 31  1  0  0  0  0
 35  7  1  0  0  0  0
 35 16  1  0  0  0  0
 35 28  1  0  0  0  0
 36  8  1  0  0  0  0
 36 18  1  0  0  0  0
 36 31  1  0  0  0  0
 36 35  1  0  0  0  0
 37 24  1  0  0  0  0
 38 25  1  0  0  0  0
 39 29  1  0  0  0  0
 40 30  1  0  0  0  0
 41  9  1  0  0  0  0
 41 26  1  0  0  0  0
 42 19  1  0  0  0  0
 42 32  1  0  0  0  0
 43 27  1  0  0  0  0
 43 32  1  0  0  0  0
M  END

HMDB0036060
     RDKit          3D
Hebevinoside IV
103107  0  0  0  0  0  0  0  0999 V2000
   -0.1145    4.1699   -1.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1670    2.8333   -1.0126 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2876    2.3597    0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7952    2.4030    0.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4713    1.3507    0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8827    0.1034   -0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2207   -0.0165   -1.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7031    0.2568   -1.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4866    0.2611   -0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8164    0.5603   -0.8952 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6927   -0.4113   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5813    0.1983    0.4345 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4434   -0.6532    1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2884   -1.4257    0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1653   -2.2694    0.7161 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2943   -2.1915   -0.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9550   -2.9852   -1.7223 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4889   -1.0879   -1.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4251   -0.2487   -2.1143 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9808    1.3337    0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4008    0.9503    1.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6194    2.6242    0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4810   -0.1623    0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5746   -1.1840    1.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2528   -0.8985   -0.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7044   -1.1763   -0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4223    0.0910   -0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4989    0.8063   -1.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7904    0.0579    0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9114   -0.4794   -0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7422   -1.9263   -0.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2487   -0.3383    0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4120   -0.8436   -0.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7026   -0.6490    0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4547   -1.6811    0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0156   -3.0504    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7245   -1.5252    1.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9729    1.4693    0.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7446    2.2542   -0.1208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5874    2.0999    0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7163    0.8808    0.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0347    0.2680    2.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2629    1.0712    0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2157    4.4484   -2.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7541    4.7977   -0.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0360    4.4245   -0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0908    3.1827    0.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1860    3.3637    0.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5479   -0.7159    0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0552   -1.0315   -2.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6880    0.7797   -2.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8918    1.2337   -2.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2003   -0.4990   -2.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5254   -0.6818   -0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1759   -1.2255    0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9327   -1.3737    1.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1482   -0.0607    1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8458   -0.6811   -0.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1215   -1.9623    0.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6512   -2.7728   -0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0723   -3.9211   -1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8760   -1.6103   -2.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2042   -0.1874   -3.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6307    1.3084    2.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3156    1.5124    2.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5114   -0.1519    1.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3313    3.0210    0.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9135    3.4459   -0.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2771    2.5173   -0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6151   -1.6506    1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0683   -2.0445    1.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5393   -0.6760    2.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1194   -0.4827   -1.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1797   -1.9419   -0.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7631   -1.9389    0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1055   -1.6475   -1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1415    1.6768   -1.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5166    0.9810   -2.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9810    0.0630   -2.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7535   -0.5866    1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0390    0.0580   -1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9742   -2.3645   -0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6394   -2.5582   -0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3638   -2.0880   -1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2744   -0.9200    1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4850    0.7454    0.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3985   -1.8661   -1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5623   -0.2309   -1.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0429    0.3373    0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9580   -3.2139    0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9801   -3.1507   -1.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6849   -3.8218    0.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5454   -1.3592    0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9947   -2.4514    1.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6747   -0.7106    1.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4654    1.4911    1.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3391    2.8908    0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4605    2.7051    1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4301    2.7477   -0.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9706    0.6150    2.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8488   -0.7925    2.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2700    0.7613    2.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0952    1.0638    1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  9 20  1  0
 20 21  1  0
 20 22  1  0
  6 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  3
 35 36  1  0
 35 37  1  0
 29 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 43  3  1  0
 20  5  1  0
 43 23  1  0
 18 11  1  0
 41 27  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  3 47  1  0
  4 48  1  0
  6 49  1  0
  7 50  1  0
  7 51  1  0
  8 52  1  0
  8 53  1  0
  9 54  1  0
 11 55  1  0
 13 56  1  0
 13 57  1  0
 14 58  1  0
 15 59  1  0
 16 60  1  0
 17 61  1  0
 18 62  1  0
 19 63  1  0
 21 64  1  0
 21 65  1  0
 21 66  1  0
 22 67  1  0
 22 68  1  0
 22 69  1  0
 24 70  1  0
 24 71  1  0
 24 72  1  0
 25 73  1  0
 25 74  1  0
 26 75  1  0
 26 76  1  0
 28 77  1  0
 28 78  1  0
 28 79  1  0
 29 80  1  0
 30 81  1  0
 31 82  1  0
 31 83  1  0
 31 84  1  0
 32 85  1  0
 32 86  1  0
 33 87  1  0
 33 88  1  0
 34 89  1  0
 36 90  1  0
 36 91  1  0
 36 92  1  0
 37 93  1  0
 37 94  1  0
 37 95  1  0
 38 96  1  0
 39 97  1  0
 40 98  1  0
 40 99  1  0
 42100  1  0
 42101  1  0
 42102  1  0
 43103  1  0
M  END


  Mrv0541 05061308522D          

 43 47  0  0  0  0            999 V2000
   -3.6137    4.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4856    5.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1616    4.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4264    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4239    1.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3377    3.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218    4.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596    1.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    1.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4729    4.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2901    4.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9665    3.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498    3.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9620    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256    3.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7135    3.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3665    1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106    2.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0832    0.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7965    5.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1493    3.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    2.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983    2.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278    2.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8953    0.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544    1.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2423    2.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    3.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4271    0.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1468    1.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741    2.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3347    1.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7104    1.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    3.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1817    3.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620    2.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6481    2.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1756   -0.6337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2392    0.6277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6786    2.1796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0226    1.0135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8029    1.0634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0544    2.4700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 14 13  1  0  0  0  0
 16 15  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20 11  2  0  0  0  0
 21  3  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 23 17  2  0  0  0  0
 23 22  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26 17  1  0  0  0  0
 27 14  1  0  0  0  0
 28 21  1  0  0  0  0
 28 24  1  0  0  0  0
 29 25  1  0  0  0  0
 30 29  1  0  0  0  0
 31 26  1  0  0  0  0
 32 30  1  0  0  0  0
 33  4  1  0  0  0  0
 33  5  1  0  0  0  0
 33 23  1  0  0  0  0
 33 27  1  0  0  0  0
 34  6  1  0  0  0  0
 34 15  1  0  0  0  0
 34 22  1  0  0  0  0
 34 31  1  0  0  0  0
 35  7  1  0  0  0  0
 35 16  1  0  0  0  0
 35 28  1  0  0  0  0
 36  8  1  0  0  0  0
 36 18  1  0  0  0  0
 36 31  1  0  0  0  0
 36 35  1  0  0  0  0
 37 24  1  0  0  0  0
 38 25  1  0  0  0  0
 39 29  1  0  0  0  0
 40 30  1  0  0  0  0
 41  9  1  0  0  0  0
 41 26  1  0  0  0  0
 42 19  1  0  0  0  0
 42 32  1  0  0  0  0
 43 27  1  0  0  0  0
 43 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036060

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1C=C2C(CCC(OC3OCC(O)C(O)C3O)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(O)CC3(C)C12

> <INCHI_IDENTIFIER>
InChI=1S/C36H60O7/c1-20(2)11-10-12-21(3)28-24(37)18-36(8)31-26(41-9)17-23-22(34(31,6)15-16-35(28,36)7)13-14-27(33(23,4)5)43-32-30(40)29(39)25(38)19-42-32/h11,17,21-22,24-32,37-40H,10,12-16,18-19H2,1-9H3

> <INCHI_KEY>
AKDNVAKNWZMAKY-UHFFFAOYSA-N

> <FORMULA>
C36H60O7

> <MOLECULAR_WEIGHT>
604.8574

> <EXACT_MASS>
604.433904274

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
70.3548038442303

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[13-hydroxy-9-methoxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
4.59

> <JCHEM_LOGP>
4.791334011666666

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.40321749591887

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.246248711608548

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5101862426639502

> <JCHEM_POLAR_SURFACE_AREA>
108.61000000000001

> <JCHEM_REFRACTIVITY>
169.0443

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[13-hydroxy-9-methoxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036060
     RDKit          3D
Hebevinoside IV
103107  0  0  0  0  0  0  0  0999 V2000
   -0.1145    4.1699   -1.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1670    2.8333   -1.0126 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2876    2.3597    0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7952    2.4030    0.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4713    1.3507    0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8827    0.1034   -0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2207   -0.0165   -1.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7031    0.2568   -1.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4866    0.2611   -0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8164    0.5603   -0.8952 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6927   -0.4113   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5813    0.1983    0.4345 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4434   -0.6532    1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2884   -1.4257    0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1653   -2.2694    0.7161 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2943   -2.1915   -0.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9550   -2.9852   -1.7223 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4889   -1.0879   -1.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4251   -0.2487   -2.1143 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9808    1.3337    0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4008    0.9503    1.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6194    2.6242    0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4810   -0.1623    0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5746   -1.1840    1.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2528   -0.8985   -0.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7044   -1.1763   -0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4223    0.0910   -0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4989    0.8063   -1.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7904    0.0579    0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9114   -0.4794   -0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7422   -1.9263   -0.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2487   -0.3383    0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4120   -0.8436   -0.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7026   -0.6490    0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4547   -1.6811    0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0156   -3.0504    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7245   -1.5252    1.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9729    1.4693    0.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7446    2.2542   -0.1208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5874    2.0999    0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7163    0.8808    0.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0347    0.2680    2.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2629    1.0712    0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2157    4.4484   -2.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7541    4.7977   -0.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0360    4.4245   -0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0908    3.1827    0.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1860    3.3637    0.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5479   -0.7159    0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0552   -1.0315   -2.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6880    0.7797   -2.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8918    1.2337   -2.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2003   -0.4990   -2.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5254   -0.6818   -0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1759   -1.2255    0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9327   -1.3737    1.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1482   -0.0607    1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8458   -0.6811   -0.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1215   -1.9623    0.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6512   -2.7728   -0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0723   -3.9211   -1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8760   -1.6103   -2.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2042   -0.1874   -3.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6307    1.3084    2.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3156    1.5124    2.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5114   -0.1519    1.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3313    3.0210    0.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9135    3.4459   -0.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2771    2.5173   -0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6151   -1.6506    1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0683   -2.0445    1.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5393   -0.6760    2.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1194   -0.4827   -1.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1797   -1.9419   -0.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7631   -1.9389    0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1055   -1.6475   -1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1415    1.6768   -1.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5166    0.9810   -2.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9810    0.0630   -2.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7535   -0.5866    1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0390    0.0580   -1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9742   -2.3645   -0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6394   -2.5582   -0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3638   -2.0880   -1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2744   -0.9200    1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4850    0.7454    0.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3985   -1.8661   -1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5623   -0.2309   -1.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0429    0.3373    0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9580   -3.2139    0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9801   -3.1507   -1.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6849   -3.8218    0.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5454   -1.3592    0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9947   -2.4514    1.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6747   -0.7106    1.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4654    1.4911    1.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3391    2.8908    0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4605    2.7051    1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4301    2.7477   -0.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9706    0.6150    2.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8488   -0.7925    2.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2700    0.7613    2.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0952    1.0638    1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  9 20  1  0
 20 21  1  0
 20 22  1  0
  6 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  3
 35 36  1  0
 35 37  1  0
 29 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 43  3  1  0
 20  5  1  0
 43 23  1  0
 18 11  1  0
 41 27  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  3 47  1  0
  4 48  1  0
  6 49  1  0
  7 50  1  0
  7 51  1  0
  8 52  1  0
  8 53  1  0
  9 54  1  0
 11 55  1  0
 13 56  1  0
 13 57  1  0
 14 58  1  0
 15 59  1  0
 16 60  1  0
 17 61  1  0
 18 62  1  0
 19 63  1  0
 21 64  1  0
 21 65  1  0
 21 66  1  0
 22 67  1  0
 22 68  1  0
 22 69  1  0
 24 70  1  0
 24 71  1  0
 24 72  1  0
 25 73  1  0
 25 74  1  0
 26 75  1  0
 26 76  1  0
 28 77  1  0
 28 78  1  0
 28 79  1  0
 29 80  1  0
 30 81  1  0
 31 82  1  0
 31 83  1  0
 31 84  1  0
 32 85  1  0
 32 86  1  0
 33 87  1  0
 33 88  1  0
 34 89  1  0
 36 90  1  0
 36 91  1  0
 36 92  1  0
 37 93  1  0
 37 94  1  0
 37 95  1  0
 38 96  1  0
 39 97  1  0
 40 98  1  0
 40 99  1  0
 42100  1  0
 42101  1  0
 42102  1  0
 43103  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      -6.746   9.202   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.640  10.840   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.302   8.829   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.263   2.259   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.125   2.931   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.230   6.872   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.534   7.623   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.098   3.294   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.259   2.163   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.749   8.408   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.275   8.197   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.804   7.192   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.746   6.601   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.262   6.330   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.714   7.143   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.199   7.414   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.284   2.798   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.513   3.843   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.355   0.537   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.220   9.413   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.279   7.403   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.754   5.424   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.277   3.975   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.239   4.708   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.871   0.265   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.768   3.069   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.786   4.882   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.667   6.187   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.864   1.443   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.341   2.891   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.245   4.518   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.825   3.162   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.793   3.704   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.238   5.695   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.206   6.237   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.729   4.789   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.210   4.185   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      13.394  -1.183   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      15.380   1.172   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      14.333   4.069   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       3.776   1.892   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      10.832   1.985   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      11.302   4.611   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4   33                                                            
CONECT    5   33                                                            
CONECT    6   34                                                            
CONECT    7   35                                                            
CONECT    8   36                                                            
CONECT    9   41                                                            
CONECT   10   11   12                                                       
CONECT   11   10   20                                                       
CONECT   12   10   21                                                       
CONECT   13   14   22                                                       
CONECT   14   13   27                                                       
CONECT   15   16   34                                                       
CONECT   16   15   35                                                       
CONECT   17   23   26                                                       
CONECT   18   24   36                                                       
CONECT   19   25   42                                                       
CONECT   20    1    2   11                                                  
CONECT   21    3   12   28                                                  
CONECT   22   13   23   34                                                  
CONECT   23   17   22   33                                                  
CONECT   24   18   28   37                                                  
CONECT   25   19   29   38                                                  
CONECT   26   17   31   41                                                  
CONECT   27   14   33   43                                                  
CONECT   28   21   24   35                                                  
CONECT   29   25   30   39                                                  
CONECT   30   29   32   40                                                  
CONECT   31   26   34   36                                                  
CONECT   32   30   42   43                                                  
CONECT   33    4    5   23   27                                             
CONECT   34    6   15   22   31                                             
CONECT   35    7   16   28   36                                             
CONECT   36    8   18   31   35                                             
CONECT   37   24                                                            
CONECT   38   25                                                            
CONECT   39   29                                                            
CONECT   40   30                                                            
CONECT   41    9   26                                                       
CONECT   42   19   32                                                       
CONECT   43   27   32                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

COMPND    HMDB0036060
HETATM    1  C1  UNL     1      -0.114   4.170  -1.060  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.167   2.833  -1.013  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.288   2.360   0.260  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.795   2.403   0.486  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.471   1.351   0.257  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.883   0.103  -0.205  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.221  -0.017  -1.676  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.703   0.257  -1.831  1.00  0.00           C  
HETATM    9  C8  UNL     1       4.487   0.261  -0.563  1.00  0.00           C  
HETATM   10  O2  UNL     1       5.816   0.560  -0.895  1.00  0.00           O  
HETATM   11  C9  UNL     1       6.693  -0.411  -0.438  1.00  0.00           C  
HETATM   12  O3  UNL     1       7.581   0.198   0.435  1.00  0.00           O  
HETATM   13  C10 UNL     1       8.443  -0.653   1.078  1.00  0.00           C  
HETATM   14  C11 UNL     1       9.288  -1.426   0.057  1.00  0.00           C  
HETATM   15  O4  UNL     1      10.165  -2.269   0.716  1.00  0.00           O  
HETATM   16  C12 UNL     1       8.294  -2.192  -0.811  1.00  0.00           C  
HETATM   17  O5  UNL     1       8.955  -2.985  -1.722  1.00  0.00           O  
HETATM   18  C13 UNL     1       7.489  -1.088  -1.524  1.00  0.00           C  
HETATM   19  O6  UNL     1       8.425  -0.249  -2.114  1.00  0.00           O  
HETATM   20  C14 UNL     1       3.981   1.334   0.399  1.00  0.00           C  
HETATM   21  C15 UNL     1       4.401   0.950   1.791  1.00  0.00           C  
HETATM   22  C16 UNL     1       4.619   2.624   0.025  1.00  0.00           C  
HETATM   23  C17 UNL     1       0.481  -0.162   0.182  1.00  0.00           C  
HETATM   24  C18 UNL     1       0.575  -1.184   1.342  1.00  0.00           C  
HETATM   25  C19 UNL     1      -0.253  -0.898  -0.898  1.00  0.00           C  
HETATM   26  C20 UNL     1      -1.704  -1.176  -0.530  1.00  0.00           C  
HETATM   27  C21 UNL     1      -2.422   0.091  -0.317  1.00  0.00           C  
HETATM   28  C22 UNL     1      -2.499   0.806  -1.627  1.00  0.00           C  
HETATM   29  C23 UNL     1      -3.790   0.058   0.242  1.00  0.00           C  
HETATM   30  C24 UNL     1      -4.911  -0.479  -0.561  1.00  0.00           C  
HETATM   31  C25 UNL     1      -4.742  -1.926  -0.936  1.00  0.00           C  
HETATM   32  C26 UNL     1      -6.249  -0.338   0.116  1.00  0.00           C  
HETATM   33  C27 UNL     1      -7.412  -0.844  -0.683  1.00  0.00           C  
HETATM   34  C28 UNL     1      -8.703  -0.649   0.087  1.00  0.00           C  
HETATM   35  C29 UNL     1      -9.455  -1.681   0.426  1.00  0.00           C  
HETATM   36  C30 UNL     1      -9.016  -3.050   0.039  1.00  0.00           C  
HETATM   37  C31 UNL     1     -10.725  -1.525   1.179  1.00  0.00           C  
HETATM   38  C32 UNL     1      -3.973   1.469   0.717  1.00  0.00           C  
HETATM   39  O7  UNL     1      -4.745   2.254  -0.121  1.00  0.00           O  
HETATM   40  C33 UNL     1      -2.587   2.100   0.734  1.00  0.00           C  
HETATM   41  C34 UNL     1      -1.716   0.881   0.771  1.00  0.00           C  
HETATM   42  C35 UNL     1      -2.035   0.268   2.147  1.00  0.00           C  
HETATM   43  C36 UNL     1      -0.263   1.071   0.669  1.00  0.00           C  
HETATM   44  H1  UNL     1      -0.216   4.448  -2.153  1.00  0.00           H  
HETATM   45  H2  UNL     1       0.754   4.798  -0.706  1.00  0.00           H  
HETATM   46  H3  UNL     1      -1.036   4.425  -0.565  1.00  0.00           H  
HETATM   47  H4  UNL     1      -0.091   3.183   0.953  1.00  0.00           H  
HETATM   48  H5  UNL     1       2.186   3.364   0.837  1.00  0.00           H  
HETATM   49  H6  UNL     1       2.548  -0.716   0.246  1.00  0.00           H  
HETATM   50  H7  UNL     1       2.055  -1.031  -2.076  1.00  0.00           H  
HETATM   51  H8  UNL     1       1.688   0.780  -2.265  1.00  0.00           H  
HETATM   52  H9  UNL     1       3.892   1.234  -2.368  1.00  0.00           H  
HETATM   53  H10 UNL     1       4.200  -0.499  -2.510  1.00  0.00           H  
HETATM   54  H11 UNL     1       4.525  -0.682  -0.021  1.00  0.00           H  
HETATM   55  H12 UNL     1       6.176  -1.225   0.111  1.00  0.00           H  
HETATM   56  H13 UNL     1       7.933  -1.374   1.752  1.00  0.00           H  
HETATM   57  H14 UNL     1       9.148  -0.061   1.664  1.00  0.00           H  
HETATM   58  H15 UNL     1       9.846  -0.681  -0.536  1.00  0.00           H  
HETATM   59  H16 UNL     1      11.121  -1.962   0.618  1.00  0.00           H  
HETATM   60  H17 UNL     1       7.651  -2.773  -0.117  1.00  0.00           H  
HETATM   61  H18 UNL     1       9.072  -3.921  -1.387  1.00  0.00           H  
HETATM   62  H19 UNL     1       6.876  -1.610  -2.258  1.00  0.00           H  
HETATM   63  H20 UNL     1       8.204  -0.187  -3.075  1.00  0.00           H  
HETATM   64  H21 UNL     1       3.631   1.308   2.536  1.00  0.00           H  
HETATM   65  H22 UNL     1       5.316   1.512   2.042  1.00  0.00           H  
HETATM   66  H23 UNL     1       4.511  -0.152   1.835  1.00  0.00           H  
HETATM   67  H24 UNL     1       5.331   3.021   0.807  1.00  0.00           H  
HETATM   68  H25 UNL     1       3.914   3.446  -0.214  1.00  0.00           H  
HETATM   69  H26 UNL     1       5.277   2.517  -0.891  1.00  0.00           H  
HETATM   70  H27 UNL     1       1.615  -1.651   1.360  1.00  0.00           H  
HETATM   71  H28 UNL     1      -0.068  -2.044   1.222  1.00  0.00           H  
HETATM   72  H29 UNL     1       0.539  -0.676   2.328  1.00  0.00           H  
HETATM   73  H30 UNL     1      -0.119  -0.483  -1.900  1.00  0.00           H  
HETATM   74  H31 UNL     1       0.180  -1.942  -0.959  1.00  0.00           H  
HETATM   75  H32 UNL     1      -1.763  -1.939   0.237  1.00  0.00           H  
HETATM   76  H33 UNL     1      -2.106  -1.648  -1.481  1.00  0.00           H  
HETATM   77  H34 UNL     1      -3.142   1.677  -1.687  1.00  0.00           H  
HETATM   78  H35 UNL     1      -1.517   0.981  -2.115  1.00  0.00           H  
HETATM   79  H36 UNL     1      -2.981   0.063  -2.338  1.00  0.00           H  
HETATM   80  H37 UNL     1      -3.753  -0.587   1.168  1.00  0.00           H  
HETATM   81  H38 UNL     1      -5.039   0.058  -1.554  1.00  0.00           H  
HETATM   82  H39 UNL     1      -3.974  -2.365  -0.247  1.00  0.00           H  
HETATM   83  H40 UNL     1      -5.639  -2.558  -0.723  1.00  0.00           H  
HETATM   84  H41 UNL     1      -4.364  -2.088  -1.958  1.00  0.00           H  
HETATM   85  H42 UNL     1      -6.274  -0.920   1.087  1.00  0.00           H  
HETATM   86  H43 UNL     1      -6.485   0.745   0.329  1.00  0.00           H  
HETATM   87  H44 UNL     1      -7.399  -1.866  -1.013  1.00  0.00           H  
HETATM   88  H45 UNL     1      -7.562  -0.231  -1.626  1.00  0.00           H  
HETATM   89  H46 UNL     1      -9.043   0.337   0.379  1.00  0.00           H  
HETATM   90  H47 UNL     1      -7.958  -3.214   0.399  1.00  0.00           H  
HETATM   91  H48 UNL     1      -8.980  -3.151  -1.060  1.00  0.00           H  
HETATM   92  H49 UNL     1      -9.685  -3.822   0.494  1.00  0.00           H  
HETATM   93  H50 UNL     1     -11.545  -1.359   0.435  1.00  0.00           H  
HETATM   94  H51 UNL     1     -10.995  -2.451   1.727  1.00  0.00           H  
HETATM   95  H52 UNL     1     -10.675  -0.711   1.936  1.00  0.00           H  
HETATM   96  H53 UNL     1      -4.465   1.491   1.701  1.00  0.00           H  
HETATM   97  H54 UNL     1      -5.339   2.891   0.346  1.00  0.00           H  
HETATM   98  H55 UNL     1      -2.461   2.705   1.650  1.00  0.00           H  
HETATM   99  H56 UNL     1      -2.430   2.748  -0.130  1.00  0.00           H  
HETATM  100  H57 UNL     1      -2.971   0.615   2.594  1.00  0.00           H  
HETATM  101  H58 UNL     1      -1.849  -0.793   2.204  1.00  0.00           H  
HETATM  102  H59 UNL     1      -1.270   0.761   2.830  1.00  0.00           H  
HETATM  103  H60 UNL     1       0.095   1.064   1.777  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3
CONECT    3    4   43   47
CONECT    4    5    5   48
CONECT    5    6   20
CONECT    6    7   23   49
CONECT    7    8   50   51
CONECT    8    9   52   53
CONECT    9   10   20   54
CONECT   10   11
CONECT   11   12   18   55
CONECT   12   13
CONECT   13   14   56   57
CONECT   14   15   16   58
CONECT   15   59
CONECT   16   17   18   60
CONECT   17   61
CONECT   18   19   62
CONECT   19   63
CONECT   20   21   22
CONECT   21   64   65   66
CONECT   22   67   68   69
CONECT   23   24   25   43
CONECT   24   70   71   72
CONECT   25   26   73   74
CONECT   26   27   75   76
CONECT   27   28   29   41
CONECT   28   77   78   79
CONECT   29   30   38   80
CONECT   30   31   32   81
CONECT   31   82   83   84
CONECT   32   33   85   86
CONECT   33   34   87   88
CONECT   34   35   35   89
CONECT   35   36   37
CONECT   36   90   91   92
CONECT   37   93   94   95
CONECT   38   39   40   96
CONECT   39   97
CONECT   40   41   98   99
CONECT   41   42   43
CONECT   42  100  101  102
CONECT   43  103
END

HMDB0036060
     RDKit          3D
Hebevinoside IV
103107  0  0  0  0  0  0  0  0999 V2000
   -0.1145    4.1699   -1.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1670    2.8333   -1.0126 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2876    2.3597    0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7952    2.4030    0.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4713    1.3507    0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8827    0.1034   -0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2207   -0.0165   -1.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7031    0.2568   -1.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4866    0.2611   -0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8164    0.5603   -0.8952 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6927   -0.4113   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5813    0.1983    0.4345 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4434   -0.6532    1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2884   -1.4257    0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1653   -2.2694    0.7161 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2943   -2.1915   -0.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9550   -2.9852   -1.7223 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4889   -1.0879   -1.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4251   -0.2487   -2.1143 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9808    1.3337    0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4008    0.9503    1.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6194    2.6242    0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4810   -0.1623    0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5746   -1.1840    1.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2528   -0.8985   -0.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7044   -1.1763   -0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4223    0.0910   -0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4989    0.8063   -1.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7904    0.0579    0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9114   -0.4794   -0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7422   -1.9263   -0.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2487   -0.3383    0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4120   -0.8436   -0.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7026   -0.6490    0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4547   -1.6811    0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0156   -3.0504    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7245   -1.5252    1.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9729    1.4693    0.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7446    2.2542   -0.1208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5874    2.0999    0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7163    0.8808    0.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0347    0.2680    2.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2629    1.0712    0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2157    4.4484   -2.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7541    4.7977   -0.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0360    4.4245   -0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0908    3.1827    0.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1860    3.3637    0.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5479   -0.7159    0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0552   -1.0315   -2.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6880    0.7797   -2.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8918    1.2337   -2.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2003   -0.4990   -2.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5254   -0.6818   -0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1759   -1.2255    0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9327   -1.3737    1.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1482   -0.0607    1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8458   -0.6811   -0.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1215   -1.9623    0.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6512   -2.7728   -0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0723   -3.9211   -1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8760   -1.6103   -2.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2042   -0.1874   -3.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6307    1.3084    2.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3156    1.5124    2.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5114   -0.1519    1.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3313    3.0210    0.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9135    3.4459   -0.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2771    2.5173   -0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6151   -1.6506    1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0683   -2.0445    1.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5393   -0.6760    2.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1194   -0.4827   -1.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1797   -1.9419   -0.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7631   -1.9389    0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1055   -1.6475   -1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1415    1.6768   -1.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5166    0.9810   -2.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9810    0.0630   -2.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7535   -0.5866    1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0390    0.0580   -1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9742   -2.3645   -0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6394   -2.5582   -0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3638   -2.0880   -1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2744   -0.9200    1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4850    0.7454    0.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3985   -1.8661   -1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5623   -0.2309   -1.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0429    0.3373    0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9580   -3.2139    0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9801   -3.1507   -1.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6849   -3.8218    0.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5454   -1.3592    0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9947   -2.4514    1.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6747   -0.7106    1.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4654    1.4911    1.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3391    2.8908    0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4605    2.7051    1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4301    2.7477   -0.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9706    0.6150    2.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8488   -0.7925    2.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2700    0.7613    2.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0952    1.0638    1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  9 20  1  0
 20 21  1  0
 20 22  1  0
  6 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  3
 35 36  1  0
 35 37  1  0
 29 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 43  3  1  0
 20  5  1  0
 43 23  1  0
 18 11  1  0
 41 27  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  3 47  1  0
  4 48  1  0
  6 49  1  0
  7 50  1  0
  7 51  1  0
  8 52  1  0
  8 53  1  0
  9 54  1  0
 11 55  1  0
 13 56  1  0
 13 57  1  0
 14 58  1  0
 15 59  1  0
 16 60  1  0
 17 61  1  0
 18 62  1  0
 19 63  1  0
 21 64  1  0
 21 65  1  0
 21 66  1  0
 22 67  1  0
 22 68  1  0
 22 69  1  0
 24 70  1  0
 24 71  1  0
 24 72  1  0
 25 73  1  0
 25 74  1  0
 26 75  1  0
 26 76  1  0
 28 77  1  0
 28 78  1  0
 28 79  1  0
 29 80  1  0
 30 81  1  0
 31 82  1  0
 31 83  1  0
 31 84  1  0
 32 85  1  0
 32 86  1  0
 33 87  1  0
 33 88  1  0
 34 89  1  0
 36 90  1  0
 36 91  1  0
 36 92  1  0
 37 93  1  0
 37 94  1  0
 37 95  1  0
 38 96  1  0
 39 97  1  0
 40 98  1  0
 40 99  1  0
 42100  1  0
 42101  1  0
 42102  1  0
 43103  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3beta,16beta-Dihydroxy-7beta-methoxycucurbita-5,24-diene-3-O-beta-D-xylopyranoside	HMDB

Chemical Formula

C₃₆H₆₀O₇

Average Molecular Weight

604.8574

Monoisotopic Molecular Weight

604.433904274

IUPAC Name

2-{[13-hydroxy-9-methoxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}oxane-3,4,5-triol

Traditional Name

2-{[13-hydroxy-9-methoxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}oxane-3,4,5-triol

CAS Registry Number

101365-06-4

SMILES

COC1C=C2C(CCC(OC3OCC(O)C(O)C3O)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(O)CC3(C)C12

InChI Identifier

InChI=1S/C36H60O7/c1-20(2)11-10-12-21(3)28-24(37)18-36(8)31-26(41-9)17-23-22(34(31,6)15-16-35(28,36)7)13-14-27(33(23,4)5)43-32-30(40)29(39)25(38)19-42-32/h11,17,21-22,24-32,37-40H,10,12-16,18-19H2,1-9H3

InChI Key

AKDNVAKNWZMAKY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Cucurbitacin glycosides

Alternative Parents

Substituents

Cucurbitacin glycoside skeleton
Cucurbitacin skeleton
Triterpenoid
Hydroxysteroid
16-hydroxysteroid
Delta-5-steroid
O-glycosyl compound
Glycosyl compound
Pentose monosaccharide
Oxane
Monosaccharide
Cyclic alcohol
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Acetal
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0036060)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0036060)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036060)

Source

Endogenous

Endogenous (HMDB: HMDB0036060)

Plant

Plant (HMDB: HMDB0036060)

Animal

Animal (HMDB: HMDB0036060)

Exogenous

Food

Food (HMDB: HMDB0036060)

Vegetable

Mushroom

Exogenous (HMDB: HMDB0036060)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0036060)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0036060)

Lipid metabolism pathway (HMDB: HMDB0036060)

Cellular process

Cell signaling (HMDB: HMDB0036060)

Biochemical process

Lipid transport (HMDB: HMDB0036060)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036060)

Molecular messenger

Signaling molecule (HMDB: HMDB0036060)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036060)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	172 - 173 °C	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	0.0046 g/L	ALOGPS
logP	4.59	ALOGPS
logP	4.79	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	12.25	ChemAxon
pKa (Strongest Basic)	-0.51	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	108.61 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	169.04 m³·mol⁻¹	ChemAxon
Polarizability	70.35 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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
DarkChem	[M+H]+	237.237	31661259
DarkChem	[M-H]-	227.522	31661259
DeepCCS	[M-2H]-	276.339	30932474
DeepCCS	[M+Na]+	251.762	30932474
AllCCS	[M+H]+	248.0	32859911
AllCCS	[M+H-H2O]+	247.1	32859911
AllCCS	[M+NH4]+	248.8	32859911
AllCCS	[M+Na]+	249.1	32859911
AllCCS	[M-H]-	227.4	32859911
AllCCS	[M+Na-2H]-	231.9	32859911
AllCCS	[M+HCOO]-	236.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	8.45 minutes	32390414
Predicted by Siyang on May 30, 2022	17.7723 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.24 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	65.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4067.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	172.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	261.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	166.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	227.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	818.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	881.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	109.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1490.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	760.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1919.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	538.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	548.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	137.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	321.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hebevinoside IV	COC1C=C2C(CCC(OC3OCC(O)C(O)C3O)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(O)CC3(C)C12	3224.4	Standard polar	33892256
Hebevinoside IV	COC1C=C2C(CCC(OC3OCC(O)C(O)C3O)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(O)CC3(C)C12	3774.4	Standard non polar	33892256
Hebevinoside IV	COC1C=C2C(CCC(OC3OCC(O)C(O)C3O)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(O)CC3(C)C12	4415.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hebevinoside IV,1TMS,isomer #1	COC1C=C2C(CCC(OC3OCC(O[Si](C)(C)C)C(O)C3O)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(O)CC3(C)C12	4605.5	Semi standard non polar	33892256
Hebevinoside IV,1TMS,isomer #2	COC1C=C2C(CCC(OC3OCC(O)C(O[Si](C)(C)C)C3O)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(O)CC3(C)C12	4561.5	Semi standard non polar	33892256
Hebevinoside IV,1TMS,isomer #3	COC1C=C2C(CCC(OC3OCC(O)C(O)C3O[Si](C)(C)C)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(O)CC3(C)C12	4554.0	Semi standard non polar	33892256
Hebevinoside IV,1TMS,isomer #4	COC1C=C2C(CCC(OC3OCC(O)C(O)C3O)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(O[Si](C)(C)C)CC3(C)C12	4501.0	Semi standard non polar	33892256
Hebevinoside IV,2TMS,isomer #1	COC1C=C2C(CCC(OC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(O)CC3(C)C12	4504.1	Semi standard non polar	33892256
Hebevinoside IV,2TMS,isomer #2	COC1C=C2C(CCC(OC3OCC(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(O)CC3(C)C12	4487.4	Semi standard non polar	33892256
Hebevinoside IV,2TMS,isomer #3	COC1C=C2C(CCC(OC3OCC(O[Si](C)(C)C)C(O)C3O)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(O[Si](C)(C)C)CC3(C)C12	4413.7	Semi standard non polar	33892256
Hebevinoside IV,2TMS,isomer #4	COC1C=C2C(CCC(OC3OCC(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(O)CC3(C)C12	4490.9	Semi standard non polar	33892256
Hebevinoside IV,2TMS,isomer #5	COC1C=C2C(CCC(OC3OCC(O)C(O[Si](C)(C)C)C3O)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(O[Si](C)(C)C)CC3(C)C12	4343.4	Semi standard non polar	33892256
Hebevinoside IV,2TMS,isomer #6	COC1C=C2C(CCC(OC3OCC(O)C(O)C3O[Si](C)(C)C)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(O[Si](C)(C)C)CC3(C)C12	4368.6	Semi standard non polar	33892256
Hebevinoside IV,3TMS,isomer #1	COC1C=C2C(CCC(OC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(O)CC3(C)C12	4443.0	Semi standard non polar	33892256
Hebevinoside IV,3TMS,isomer #2	COC1C=C2C(CCC(OC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(O[Si](C)(C)C)CC3(C)C12	4281.6	Semi standard non polar	33892256
Hebevinoside IV,3TMS,isomer #3	COC1C=C2C(CCC(OC3OCC(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(O[Si](C)(C)C)CC3(C)C12	4277.9	Semi standard non polar	33892256
Hebevinoside IV,3TMS,isomer #4	COC1C=C2C(CCC(OC3OCC(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(O[Si](C)(C)C)CC3(C)C12	4274.9	Semi standard non polar	33892256
Hebevinoside IV,4TMS,isomer #1	COC1C=C2C(CCC(OC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(O[Si](C)(C)C)CC3(C)C12	4239.9	Semi standard non polar	33892256
Hebevinoside IV,1TBDMS,isomer #1	COC1C=C2C(CCC(OC3OCC(O[Si](C)(C)C(C)(C)C)C(O)C3O)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(O)CC3(C)C12	4829.4	Semi standard non polar	33892256
Hebevinoside IV,1TBDMS,isomer #2	COC1C=C2C(CCC(OC3OCC(O)C(O[Si](C)(C)C(C)(C)C)C3O)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(O)CC3(C)C12	4782.6	Semi standard non polar	33892256
Hebevinoside IV,1TBDMS,isomer #3	COC1C=C2C(CCC(OC3OCC(O)C(O)C3O[Si](C)(C)C(C)(C)C)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(O)CC3(C)C12	4783.4	Semi standard non polar	33892256
Hebevinoside IV,1TBDMS,isomer #4	COC1C=C2C(CCC(OC3OCC(O)C(O)C3O)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(O[Si](C)(C)C(C)(C)C)CC3(C)C12	4722.1	Semi standard non polar	33892256
Hebevinoside IV,2TBDMS,isomer #1	COC1C=C2C(CCC(OC3OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(O)CC3(C)C12	4942.8	Semi standard non polar	33892256
Hebevinoside IV,2TBDMS,isomer #2	COC1C=C2C(CCC(OC3OCC(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(O)CC3(C)C12	4929.1	Semi standard non polar	33892256
Hebevinoside IV,2TBDMS,isomer #3	COC1C=C2C(CCC(OC3OCC(O[Si](C)(C)C(C)(C)C)C(O)C3O)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(O[Si](C)(C)C(C)(C)C)CC3(C)C12	4816.4	Semi standard non polar	33892256
Hebevinoside IV,2TBDMS,isomer #4	COC1C=C2C(CCC(OC3OCC(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(O)CC3(C)C12	4936.4	Semi standard non polar	33892256
Hebevinoside IV,2TBDMS,isomer #5	COC1C=C2C(CCC(OC3OCC(O)C(O[Si](C)(C)C(C)(C)C)C3O)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(O[Si](C)(C)C(C)(C)C)CC3(C)C12	4754.1	Semi standard non polar	33892256
Hebevinoside IV,2TBDMS,isomer #6	COC1C=C2C(CCC(OC3OCC(O)C(O)C3O[Si](C)(C)C(C)(C)C)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(O[Si](C)(C)C(C)(C)C)CC3(C)C12	4782.0	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 - Hebevinoside IV GC-MS (Non-derivatized) - 70eV, Positive	splash10-052r-2200390000-cc4361d1c60367c3e29d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hebevinoside IV GC-MS (1 TMS) - 70eV, Positive	splash10-08fr-3400149000-c139e4713d642e7a2a99	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hebevinoside IV GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hebevinoside IV GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hebevinoside IV GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hebevinoside IV GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hebevinoside IV GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hebevinoside IV GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hebevinoside IV GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hebevinoside IV GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hebevinoside IV GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hebevinoside IV GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hebevinoside IV GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hebevinoside IV GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hebevinoside IV GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hebevinoside IV GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hebevinoside IV GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hebevinoside IV GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hebevinoside IV GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hebevinoside IV GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hebevinoside IV GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hebevinoside IV GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hebevinoside IV GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hebevinoside IV GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hebevinoside IV GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-10-16	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 - Hebevinoside IV 10V, Positive-QTOF	splash10-0a4r-0000952000-3ff75f276e2e0c8cd0d6	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hebevinoside IV 20V, Positive-QTOF	splash10-0ab9-0201900000-eadf3e90145ad9d2a9f8	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hebevinoside IV 40V, Positive-QTOF	splash10-0ab9-2133900000-13dbae9e6224efc51b8b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hebevinoside IV 10V, Negative-QTOF	splash10-0udi-1100947000-6a9bf650c1da9dd349ab	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hebevinoside IV 20V, Negative-QTOF	splash10-0uki-1100910000-8c04a5cdb7f6bbee1f67	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hebevinoside IV 40V, Negative-QTOF	splash10-0a4i-3000900000-d265ee208c80d5dc288e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hebevinoside IV 10V, Negative-QTOF	splash10-0udi-0100119000-08fac78bf9fb36f8ae6d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hebevinoside IV 20V, Negative-QTOF	splash10-0zi0-7200912000-9bbc8e67093a249558f3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hebevinoside IV 40V, Negative-QTOF	splash10-052f-9000410000-448bdb4866cac96492e0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hebevinoside IV 10V, Positive-QTOF	splash10-0a4i-0001901000-d21241a35c6209c8805f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hebevinoside IV 20V, Positive-QTOF	splash10-0a4i-5209501000-a4a6a16f3d3a162cebda	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hebevinoside IV 40V, Positive-QTOF	splash10-05mo-9301100000-29b0cba7e5cd6b69f3d1	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB014883

KNApSAcK ID

C00023919

Chemspider ID

26503952

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53463127

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Hebevinoside IV (HMDB0036060)

MOL for HMDB0036060 (Hebevinoside IV)

3D MOL for HMDB0036060 (Hebevinoside IV)

3D SDF for HMDB0036060 (Hebevinoside IV)

3D-SDF for HMDB0036060 (Hebevinoside IV)

PDB for HMDB0036060 (Hebevinoside IV)

3D PDB for HMDB0036060 (Hebevinoside IV)

SMILES for HMDB0036060 (Hebevinoside IV)

INCHI for HMDB0036060 (Hebevinoside IV)

Structure for HMDB0036060 (Hebevinoside IV)

3D Structure for HMDB0036060 (Hebevinoside IV)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra