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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:39:53 UTC

Update Date

2022-03-07 02:56:51 UTC

HMDB ID

HMDB0041029

Secondary Accession Numbers

HMDB41029

Metabolite Identification

Common Name

Hovenidulcioside A2

Description

Hovenidulcioside A2 belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Based on a literature review a small amount of articles have been published on Hovenidulcioside A2.

Structure

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


  Mrv0541 02241209512D          

 50 55  0  0  0  0            999 V2000
   -1.7559   -0.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7559   -1.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0422   -1.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3299   -1.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3299   -0.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0422    0.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3836   -1.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0959   -1.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0959   -0.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3836    0.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8067    0.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8067    1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0959    1.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3836    1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8976   -0.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7047   -0.7741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1130   -0.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5561    0.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5217    1.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5217    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2368    2.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9518    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9518    1.4479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7356    1.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2183    1.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7356    2.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9914    0.4098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0433    1.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8067    2.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8067    3.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0917    3.9230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5217    3.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2368    1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326    0.0344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0959    0.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3299    0.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4710   -1.4342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4547   -2.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6297   -2.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1860   -1.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8927   -1.4218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6146   -1.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6146   -2.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8927   -3.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1860   -2.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3310   -1.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0433   -1.8521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3310   -3.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9010   -3.9230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4736   -3.1172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 37  1  0  0  0  0
  3  4  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 36  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 34  2  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 29  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  2  0  0  0  0
 25 26  2  0  0  0  0
 25 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 45  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 46  1  0  0  0  0
 43 44  1  0  0  0  0
 43 48  1  0  0  0  0
 44 45  1  0  0  0  0
 44 49  1  0  0  0  0
 45 50  1  0  0  0  0
 46 47  1  0  0  0  0
M  END

HMDB0041029
     RDKit          3D
Hovenidulcioside A2
108113  0  0  0  0  0  0  0  0999 V2000
   -8.3457    2.8471   -2.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2411    1.8729   -1.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8313    1.2446   -2.8973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6874    1.6757   -0.6871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6153    0.7638   -0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0596   -0.2647    0.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2724   -1.0487    0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0242   -1.7594   -1.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2112   -3.0446   -0.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0627   -4.1535   -1.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5914   -3.2555    0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8523   -4.3829    1.0047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6123   -2.0107    1.0240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4334    1.5438    0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0837    2.5166   -0.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3104    0.6895    0.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7268   -0.1799   -0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4316   -0.7790   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4539    0.4050    0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -0.0900    0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1210   -1.1591    1.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3937   -0.7062   -1.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   -1.1814   -1.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8044   -0.2409   -0.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7213   -1.0643    0.2127 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9467   -1.1749   -0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9384   -0.8904    0.5190 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1706   -0.6527   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2256   -1.0468    0.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4923   -0.8438    0.4539 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3917   -1.4328   -1.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2210   -0.6455   -2.4857 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6072   -2.6972   -1.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5811   -3.0880   -2.7674 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2214   -2.6217   -0.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3332   -3.0374   -1.8153 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3131    0.8493    0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9322    0.7810    1.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9622    2.1459   -0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8391    1.0986    0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4857    1.7155    1.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0531    1.9013    2.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9127    1.4940    0.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0039    2.7801    0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3120    1.2813    1.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7936    2.4906    2.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5848    2.0024    3.3343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8002    1.0243    3.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5590    0.7006    5.0891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2045    0.3157    2.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2805    3.3724   -3.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3264    2.3297   -1.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3158    3.6559   -1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3251    0.3159   -1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2707   -1.0608    0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3195    0.1052    1.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1651   -0.3529    0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7280   -1.3962   -2.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5706   -5.0151   -1.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0997   -4.4074   -2.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4689   -3.7704   -2.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8548    2.0743    1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3659    2.1587   -1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9997    2.7573   -1.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7648    3.5100   -0.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8638   -0.0870    1.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5064    0.3406   -1.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3731   -1.0446   -0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4768   -1.3707    0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1315   -1.4630   -0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4857    0.7486   -1.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1481   -1.5461    1.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4532   -2.0050    0.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9043   -0.8579    2.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7899   -1.6030   -1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2497    0.0395   -1.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8302   -2.1947   -0.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0501   -1.4648   -2.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4098    0.1109   -1.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0087   -0.5948   -1.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3120    0.4255   -0.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1081   -0.4661    1.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1352   -2.1156    1.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9636   -0.0800    0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1589   -3.5340   -0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3883   -2.2575   -3.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1496   -3.2199    0.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3492   -4.0423   -1.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0452    0.7556    1.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882   -0.1042    2.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8269    1.7452    2.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0057    2.2253    0.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8390    2.1415   -1.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3799    2.9884    0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6199    1.7570   -0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1067    2.6566    1.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9287    1.0468    2.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1983    1.5081    3.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0192    3.3447    0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1482    2.5717   -0.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9690    3.0436    2.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3348    3.2433    1.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9361   -0.5471    2.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2641   -0.1424    2.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
  5 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
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M  END


  Mrv0541 02241209512D          

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M  END
> <DATABASE_ID>
HMDB0041029

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C(CC1OC(=O)C(C)=C1)OC(C)=O)C1CCC2C3(C)CCC(OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC2(C)C11COC(=O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C38H58O12/c1-19-14-22(48-33(19)45)15-24(47-21(3)40)20(2)23-8-9-27-36(6)12-11-28(50-34-32(44)31(43)30(42)25(17-39)49-34)35(4,5)26(36)10-13-37(27,7)38(23)16-29(41)46-18-38/h14,20,22-28,30-32,34,39,42-44H,8-13,15-18H2,1-7H3

> <INCHI_KEY>
QYJNHCJKVKCJTN-UHFFFAOYSA-N

> <FORMULA>
C38H58O12

> <MOLECULAR_WEIGHT>
706.8599

> <EXACT_MASS>
706.39282732

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
76.81066781072514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(4'b,8',8',10'a-tetramethyl-5-oxo-7'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydro-2'H-spiro[oxolane-3,1'-phenanthrene]-2'-yl)-1-(4-methyl-5-oxo-2,5-dihydrofuran-2-yl)butan-2-yl acetate

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
2.9880604529999983

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.175016980976558

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.207593596895737

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835440417778

> <JCHEM_POLAR_SURFACE_AREA>
178.28

> <JCHEM_REFRACTIVITY>
178.61800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4'b,8',8',10'a-tetramethyl-5-oxo-7'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-decahydrospiro[oxolane-3,1'-phenanthrene]-2'-yl)-1-(4-methyl-5-oxo-2H-furan-2-yl)butan-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041029
     RDKit          3D
Hovenidulcioside A2
108113  0  0  0  0  0  0  0  0999 V2000
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   -1.2641   -0.1424    2.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -3.278  -0.367   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.278  -1.907   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.945  -2.677   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.616  -1.907   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.616  -0.367   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.945   0.400   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.716  -2.677   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.046  -1.907   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.046  -0.367   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.716   0.400   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.373   0.400   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.373   1.933   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.046   2.698   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.716   1.933   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.542  -1.132   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.049  -1.445   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.811  -0.108   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.771   1.029   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.707   2.703   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.707   4.243   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.042   5.013   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.377   4.243   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.377   2.703   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.840   2.228   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.741   3.473   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.840   4.712   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.317   0.765   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      11.281   3.475   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.373   5.013   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.373   6.553   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.038   7.323   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.707   7.323   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.042   1.933   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.341   0.064   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.046   1.173   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.616   1.173   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.613  -2.677   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.715  -4.012   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.175  -4.012   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.947  -3.447   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -7.266  -2.654   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -8.614  -3.447   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -8.614  -4.987   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -7.266  -5.783   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.947  -5.041   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -9.951  -2.682   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0     -11.281  -3.457   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -9.951  -5.749   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -7.282  -7.323   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -4.617  -5.819   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   37                                                  
CONECT    3    2    4   38   39                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   36                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   35                                             
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15   18                                             
CONECT   12   11   13   19                                                  
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   34                                                  
CONECT   18   11   17                                                       
CONECT   19   12   20   33                                                  
CONECT   20   19   21   29                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26   28                                                  
CONECT   26   22   25                                                       
CONECT   27   24                                                            
CONECT   28   25                                                            
CONECT   29   20   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   19                                                            
CONECT   34   17                                                            
CONECT   35    9                                                            
CONECT   36    5                                                            
CONECT   37    2   40                                                       
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40   37   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   46                                                  
CONECT   43   42   44   48                                                  
CONECT   44   43   45   49                                                  
CONECT   45   40   44   50                                                  
CONECT   46   42   47                                                       
CONECT   47   46                                                            
CONECT   48   43                                                            
CONECT   49   44                                                            
CONECT   50   45                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  110    0
END

COMPND    HMDB0041029
HETATM    1  C1  UNL     1      -8.346   2.847  -2.088  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.241   1.873  -1.916  1.00  0.00           C  
HETATM    3  O1  UNL     1      -6.831   1.245  -2.897  1.00  0.00           O  
HETATM    4  O2  UNL     1      -6.687   1.676  -0.687  1.00  0.00           O  
HETATM    5  C3  UNL     1      -5.615   0.764  -0.404  1.00  0.00           C  
HETATM    6  C4  UNL     1      -6.060  -0.265   0.581  1.00  0.00           C  
HETATM    7  C5  UNL     1      -7.272  -1.049   0.080  1.00  0.00           C  
HETATM    8  C6  UNL     1      -7.024  -1.759  -1.155  1.00  0.00           C  
HETATM    9  C7  UNL     1      -7.211  -3.045  -0.944  1.00  0.00           C  
HETATM   10  C8  UNL     1      -7.063  -4.154  -1.955  1.00  0.00           C  
HETATM   11  C9  UNL     1      -7.591  -3.256   0.445  1.00  0.00           C  
HETATM   12  O3  UNL     1      -7.852  -4.383   1.005  1.00  0.00           O  
HETATM   13  O4  UNL     1      -7.612  -2.011   1.024  1.00  0.00           O  
HETATM   14  C10 UNL     1      -4.433   1.544   0.136  1.00  0.00           C  
HETATM   15  C11 UNL     1      -4.084   2.517  -0.960  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.310   0.689   0.597  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.727  -0.180  -0.480  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.432  -0.779  -0.001  1.00  0.00           C  
HETATM   19  C15 UNL     1      -0.454   0.405   0.061  1.00  0.00           C  
HETATM   20  C16 UNL     1       0.966  -0.090   0.205  1.00  0.00           C  
HETATM   21  C17 UNL     1       1.121  -1.159   1.233  1.00  0.00           C  
HETATM   22  C18 UNL     1       1.394  -0.706  -1.131  1.00  0.00           C  
HETATM   23  C19 UNL     1       2.800  -1.181  -1.064  1.00  0.00           C  
HETATM   24  C20 UNL     1       3.804  -0.241  -0.487  1.00  0.00           C  
HETATM   25  O5  UNL     1       4.721  -1.064   0.213  1.00  0.00           O  
HETATM   26  C21 UNL     1       5.947  -1.175  -0.415  1.00  0.00           C  
HETATM   27  O6  UNL     1       6.938  -0.890   0.519  1.00  0.00           O  
HETATM   28  C22 UNL     1       8.171  -0.653  -0.072  1.00  0.00           C  
HETATM   29  C23 UNL     1       9.226  -1.047   0.955  1.00  0.00           C  
HETATM   30  O7  UNL     1      10.492  -0.844   0.454  1.00  0.00           O  
HETATM   31  C24 UNL     1       8.392  -1.433  -1.323  1.00  0.00           C  
HETATM   32  O8  UNL     1       8.221  -0.645  -2.486  1.00  0.00           O  
HETATM   33  C25 UNL     1       7.607  -2.697  -1.409  1.00  0.00           C  
HETATM   34  O9  UNL     1       7.581  -3.088  -2.767  1.00  0.00           O  
HETATM   35  C26 UNL     1       6.221  -2.622  -0.847  1.00  0.00           C  
HETATM   36  O10 UNL     1       5.333  -3.037  -1.815  1.00  0.00           O  
HETATM   37  C27 UNL     1       3.313   0.849   0.373  1.00  0.00           C  
HETATM   38  C28 UNL     1       3.932   0.781   1.767  1.00  0.00           C  
HETATM   39  C29 UNL     1       3.962   2.146  -0.174  1.00  0.00           C  
HETATM   40  C30 UNL     1       1.839   1.099   0.394  1.00  0.00           C  
HETATM   41  C31 UNL     1       1.486   1.716   1.697  1.00  0.00           C  
HETATM   42  C32 UNL     1       0.053   1.901   2.027  1.00  0.00           C  
HETATM   43  C33 UNL     1      -0.913   1.494   0.937  1.00  0.00           C  
HETATM   44  C34 UNL     1      -1.004   2.780   0.084  1.00  0.00           C  
HETATM   45  C35 UNL     1      -2.312   1.281   1.548  1.00  0.00           C  
HETATM   46  C36 UNL     1      -2.794   2.491   2.264  1.00  0.00           C  
HETATM   47  O11 UNL     1      -3.585   2.002   3.334  1.00  0.00           O  
HETATM   48  C37 UNL     1      -2.800   1.024   3.903  1.00  0.00           C  
HETATM   49  O12 UNL     1      -2.559   0.701   5.089  1.00  0.00           O  
HETATM   50  C38 UNL     1      -2.204   0.316   2.742  1.00  0.00           C  
HETATM   51  H1  UNL     1      -8.280   3.372  -3.074  1.00  0.00           H  
HETATM   52  H2  UNL     1      -9.326   2.330  -1.958  1.00  0.00           H  
HETATM   53  H3  UNL     1      -8.316   3.656  -1.322  1.00  0.00           H  
HETATM   54  H4  UNL     1      -5.325   0.316  -1.361  1.00  0.00           H  
HETATM   55  H5  UNL     1      -5.271  -1.061   0.674  1.00  0.00           H  
HETATM   56  H6  UNL     1      -6.319   0.105   1.576  1.00  0.00           H  
HETATM   57  H7  UNL     1      -8.165  -0.353   0.014  1.00  0.00           H  
HETATM   58  H8  UNL     1      -6.728  -1.396  -2.151  1.00  0.00           H  
HETATM   59  H9  UNL     1      -6.571  -5.015  -1.495  1.00  0.00           H  
HETATM   60  H10 UNL     1      -8.100  -4.407  -2.319  1.00  0.00           H  
HETATM   61  H11 UNL     1      -6.469  -3.770  -2.802  1.00  0.00           H  
HETATM   62  H12 UNL     1      -4.855   2.074   1.020  1.00  0.00           H  
HETATM   63  H13 UNL     1      -3.366   2.159  -1.686  1.00  0.00           H  
HETATM   64  H14 UNL     1      -5.000   2.757  -1.584  1.00  0.00           H  
HETATM   65  H15 UNL     1      -3.765   3.510  -0.600  1.00  0.00           H  
HETATM   66  H16 UNL     1      -3.864  -0.087   1.228  1.00  0.00           H  
HETATM   67  H17 UNL     1      -2.506   0.341  -1.425  1.00  0.00           H  
HETATM   68  H18 UNL     1      -3.373  -1.045  -0.764  1.00  0.00           H  
HETATM   69  H19 UNL     1      -1.477  -1.371   0.895  1.00  0.00           H  
HETATM   70  H20 UNL     1      -1.132  -1.463  -0.825  1.00  0.00           H  
HETATM   71  H21 UNL     1      -0.486   0.749  -1.027  1.00  0.00           H  
HETATM   72  H22 UNL     1       2.148  -1.546   1.212  1.00  0.00           H  
HETATM   73  H23 UNL     1       0.453  -2.005   0.975  1.00  0.00           H  
HETATM   74  H24 UNL     1       0.904  -0.858   2.264  1.00  0.00           H  
HETATM   75  H25 UNL     1       0.790  -1.603  -1.393  1.00  0.00           H  
HETATM   76  H26 UNL     1       1.250   0.039  -1.948  1.00  0.00           H  
HETATM   77  H27 UNL     1       2.830  -2.195  -0.564  1.00  0.00           H  
HETATM   78  H28 UNL     1       3.050  -1.465  -2.137  1.00  0.00           H  
HETATM   79  H29 UNL     1       4.410   0.111  -1.381  1.00  0.00           H  
HETATM   80  H30 UNL     1       6.009  -0.595  -1.345  1.00  0.00           H  
HETATM   81  H31 UNL     1       8.312   0.425  -0.288  1.00  0.00           H  
HETATM   82  H32 UNL     1       9.108  -0.466   1.893  1.00  0.00           H  
HETATM   83  H33 UNL     1       9.135  -2.116   1.235  1.00  0.00           H  
HETATM   84  H34 UNL     1      10.964  -0.080   0.867  1.00  0.00           H  
HETATM   85  H35 UNL     1       9.482  -1.730  -1.351  1.00  0.00           H  
HETATM   86  H36 UNL     1       8.468   0.297  -2.305  1.00  0.00           H  
HETATM   87  H37 UNL     1       8.159  -3.534  -0.894  1.00  0.00           H  
HETATM   88  H38 UNL     1       7.388  -2.258  -3.276  1.00  0.00           H  
HETATM   89  H39 UNL     1       6.150  -3.220   0.103  1.00  0.00           H  
HETATM   90  H40 UNL     1       5.349  -4.042  -1.814  1.00  0.00           H  
HETATM   91  H41 UNL     1       5.045   0.756   1.569  1.00  0.00           H  
HETATM   92  H42 UNL     1       3.688  -0.104   2.331  1.00  0.00           H  
HETATM   93  H43 UNL     1       3.827   1.745   2.326  1.00  0.00           H  
HETATM   94  H44 UNL     1       5.006   2.225   0.149  1.00  0.00           H  
HETATM   95  H45 UNL     1       3.839   2.141  -1.279  1.00  0.00           H  
HETATM   96  H46 UNL     1       3.380   2.988   0.246  1.00  0.00           H  
HETATM   97  H47 UNL     1       1.620   1.757  -0.484  1.00  0.00           H  
HETATM   98  H48 UNL     1       2.107   2.657   1.787  1.00  0.00           H  
HETATM   99  H49 UNL     1       1.929   1.047   2.495  1.00  0.00           H  
HETATM  100  H50 UNL     1      -0.198   1.508   3.032  1.00  0.00           H  
HETATM  101  H51 UNL     1      -0.042   3.022   2.219  1.00  0.00           H  
HETATM  102  H52 UNL     1      -1.699   3.495   0.509  1.00  0.00           H  
HETATM  103  H53 UNL     1      -0.019   3.345   0.122  1.00  0.00           H  
HETATM  104  H54 UNL     1      -1.148   2.572  -0.975  1.00  0.00           H  
HETATM  105  H55 UNL     1      -1.969   3.044   2.757  1.00  0.00           H  
HETATM  106  H56 UNL     1      -3.335   3.243   1.683  1.00  0.00           H  
HETATM  107  H57 UNL     1      -2.936  -0.547   2.602  1.00  0.00           H  
HETATM  108  H58 UNL     1      -1.264  -0.142   2.908  1.00  0.00           H  
CONECT    1    2   51   52   53
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   14   54
CONECT    6    7   55   56
CONECT    7    8   13   57
CONECT    8    9    9   58
CONECT    9   10   11
CONECT   10   59   60   61
CONECT   11   12   12   13
CONECT   14   15   16   62
CONECT   15   63   64   65
CONECT   16   17   45   66
CONECT   17   18   67   68
CONECT   18   19   69   70
CONECT   19   20   43   71
CONECT   20   21   22   40
CONECT   21   72   73   74
CONECT   22   23   75   76
CONECT   23   24   77   78
CONECT   24   25   37   79
CONECT   25   26
CONECT   26   27   35   80
CONECT   27   28
CONECT   28   29   31   81
CONECT   29   30   82   83
CONECT   30   84
CONECT   31   32   33   85
CONECT   32   86
CONECT   33   34   35   87
CONECT   34   88
CONECT   35   36   89
CONECT   36   90
CONECT   37   38   39   40
CONECT   38   91   92   93
CONECT   39   94   95   96
CONECT   40   41   97
CONECT   41   42   98   99
CONECT   42   43  100  101
CONECT   43   44   45
CONECT   44  102  103  104
CONECT   45   46   50
CONECT   46   47  105  106
CONECT   47   48
CONECT   48   49   49   50
CONECT   50  107  108
END

HMDB0041029
     RDKit          3D
Hovenidulcioside A2
108113  0  0  0  0  0  0  0  0999 V2000
   -8.3457    2.8471   -2.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2411    1.8729   -1.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8313    1.2446   -2.8973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6874    1.6757   -0.6871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6153    0.7638   -0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0596   -0.2647    0.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2724   -1.0487    0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0242   -1.7594   -1.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2112   -3.0446   -0.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0627   -4.1535   -1.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5914   -3.2555    0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8523   -4.3829    1.0047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6123   -2.0107    1.0240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4334    1.5438    0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0837    2.5166   -0.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3104    0.6895    0.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7268   -0.1799   -0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4316   -0.7790   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4539    0.4050    0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -0.0900    0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1210   -1.1591    1.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3937   -0.7062   -1.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   -1.1814   -1.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8044   -0.2409   -0.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7213   -1.0643    0.2127 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9467   -1.1749   -0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9384   -0.8904    0.5190 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1706   -0.6527   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2256   -1.0468    0.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4923   -0.8438    0.4539 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3917   -1.4328   -1.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2210   -0.6455   -2.4857 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6072   -2.6972   -1.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5811   -3.0880   -2.7674 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2214   -2.6217   -0.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3332   -3.0374   -1.8153 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3131    0.8493    0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9322    0.7810    1.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9622    2.1459   -0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8391    1.0986    0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4857    1.7155    1.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0531    1.9013    2.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9127    1.4940    0.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0039    2.7801    0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3120    1.2813    1.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7936    2.4906    2.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5848    2.0024    3.3343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8002    1.0243    3.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5590    0.7006    5.0891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2045    0.3157    2.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2805    3.3724   -3.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3264    2.3297   -1.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3158    3.6559   -1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3251    0.3159   -1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2707   -1.0608    0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3195    0.1052    1.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1651   -0.3529    0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7280   -1.3962   -2.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5706   -5.0151   -1.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0997   -4.4074   -2.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4689   -3.7704   -2.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8548    2.0743    1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3659    2.1587   -1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9997    2.7573   -1.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7648    3.5100   -0.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8638   -0.0870    1.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5064    0.3406   -1.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3731   -1.0446   -0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4768   -1.3707    0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1315   -1.4630   -0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4857    0.7486   -1.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1481   -1.5461    1.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4532   -2.0050    0.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9043   -0.8579    2.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7899   -1.6030   -1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2497    0.0395   -1.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8302   -2.1947   -0.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0501   -1.4648   -2.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4098    0.1109   -1.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0087   -0.5948   -1.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3120    0.4255   -0.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1081   -0.4661    1.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1352   -2.1156    1.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9636   -0.0800    0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4818   -1.7304   -1.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4684    0.2966   -2.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1589   -3.5340   -0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3883   -2.2575   -3.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1496   -3.2199    0.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3492   -4.0423   -1.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0452    0.7556    1.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882   -0.1042    2.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8269    1.7452    2.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0057    2.2253    0.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8390    2.1415   -1.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3799    2.9884    0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6199    1.7570   -0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1067    2.6566    1.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9287    1.0468    2.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1983    1.5081    3.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0417    3.0223    2.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6988    3.4950    0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0192    3.3447    0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1482    2.5717   -0.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9690    3.0436    2.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3348    3.2433    1.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9361   -0.5471    2.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2641   -0.1424    2.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
  5 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 24 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
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 46 47  1  0
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  1 51  1  0
  1 52  1  0
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  5 54  1  0
  6 55  1  0
  6 56  1  0
  7 57  1  0
  8 58  1  0
 10 59  1  0
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 14 62  1  0
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 41 99  1  0
 42100  1  0
 42101  1  0
 44102  1  0
 44103  1  0
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 46105  1  0
 46106  1  0
 50107  1  0
 50108  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(4'b,8',8',10'a-Tetramethyl-5-oxo-7'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydro-2'H-spiro[oxolane-3,1'-phenanthrene]-2'-yl)-1-(4-methyl-5-oxo-2,5-dihydrofuran-2-yl)butan-2-yl acetic acid	HMDB
Hovenidulcioside a2	MeSH

Chemical Formula

C₃₈H₅₈O₁₂

Average Molecular Weight

706.8599

Monoisotopic Molecular Weight

706.39282732

IUPAC Name

3-(4'b,8',8',10'a-tetramethyl-5-oxo-7'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydro-2'H-spiro[oxolane-3,1'-phenanthrene]-2'-yl)-1-(4-methyl-5-oxo-2,5-dihydrofuran-2-yl)butan-2-yl acetate

Traditional Name

3-(4'b,8',8',10'a-tetramethyl-5-oxo-7'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-decahydrospiro[oxolane-3,1'-phenanthrene]-2'-yl)-1-(4-methyl-5-oxo-2H-furan-2-yl)butan-2-yl acetate

CAS Registry Number

171499-80-2

SMILES

CC(C(CC1OC(=O)C(C)=C1)OC(C)=O)C1CCC2C3(C)CCC(OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC2(C)C11COC(=O)C1

InChI Identifier

InChI=1S/C38H58O12/c1-19-14-22(48-33(19)45)15-24(47-21(3)40)20(2)23-8-9-27-36(6)12-11-28(50-34-32(44)31(43)30(42)25(17-39)49-34)35(4,5)26(36)10-13-37(27,7)38(23)16-29(41)46-18-38/h14,20,22-28,30-32,34,39,42-44H,8-13,15-18H2,1-7H3

InChI Key

QYJNHCJKVKCJTN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Diterpene lactone
Abeoabietane diterpenoid
Diterpenoid
Phenanthrene
Glycosyl compound
O-glycosyl compound
Tricarboxylic acid or derivatives
2-furanone
Gamma butyrolactone
Monosaccharide
Oxane
Alpha,beta-unsaturated carboxylic ester
Tetrahydrofuran
Enoate ester
Dihydrofuran
Secondary alcohol
Lactone
Carboxylic acid ester
Organoheterocyclic compound
Polyol
Acetal
Oxacycle
Carboxylic acid derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Primary alcohol
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0041029)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041029)

Source

Endogenous

Endogenous (HMDB: HMDB0041029)

Animal

Animal (HMDB: HMDB0041029)

Exogenous

Food

Food (HMDB: HMDB0041029)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0041029)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0041029)

Cellular process

Cell signaling (HMDB: HMDB0041029)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0041029)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0041029)

Nutrient

Nutrient (HMDB: HMDB0041029)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041029)

Emulsifier (HMDB: HMDB0041029)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	157 - 160 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.028 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	0.012 g/L	ALOGPS
logP	2.92	ALOGPS
logP	2.99	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	178.28 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	178.62 m³·mol⁻¹	ChemAxon
Polarizability	76.81 Å³	ChemAxon
Number of Rings	6	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]+	258.348	31661259
DarkChem	[M-H]-	243.764	31661259
DeepCCS	[M-2H]-	285.78	30932474
DeepCCS	[M+Na]+	260.295	30932474
AllCCS	[M+H]+	254.9	32859911
AllCCS	[M+H-H2O]+	254.4	32859911
AllCCS	[M+NH4]+	255.4	32859911
AllCCS	[M+Na]+	255.5	32859911
AllCCS	[M-H]-	236.5	32859911
AllCCS	[M+Na-2H]-	241.5	32859911
AllCCS	[M+HCOO]-	247.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hovenidulcioside A2	CC(C(CC1OC(=O)C(C)=C1)OC(C)=O)C1CCC2C3(C)CCC(OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC2(C)C11COC(=O)C1	3651.3	Standard polar	33892256
Hovenidulcioside A2	CC(C(CC1OC(=O)C(C)=C1)OC(C)=O)C1CCC2C3(C)CCC(OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC2(C)C11COC(=O)C1	4466.4	Standard non polar	33892256
Hovenidulcioside A2	CC(C(CC1OC(=O)C(C)=C1)OC(C)=O)C1CCC2C3(C)CCC(OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC2(C)C11COC(=O)C1	5540.8	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 - Hovenidulcioside A2 GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hovenidulcioside A2 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hovenidulcioside A2 GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hovenidulcioside A2 GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hovenidulcioside A2 GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hovenidulcioside A2 GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hovenidulcioside A2 GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hovenidulcioside A2 GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hovenidulcioside A2 GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hovenidulcioside A2 GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hovenidulcioside A2 GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hovenidulcioside A2 GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hovenidulcioside A2 GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hovenidulcioside A2 GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	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 - Hovenidulcioside A2 10V, Positive-QTOF	splash10-002k-0000479200-11f50604a6662b6b0e68	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hovenidulcioside A2 20V, Positive-QTOF	splash10-0ums-0100972000-da6a03be3f4f13cd158f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hovenidulcioside A2 40V, Positive-QTOF	splash10-0f8i-1000930000-99415c810ec5791606e5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hovenidulcioside A2 10V, Negative-QTOF	splash10-0btc-2200279500-a77f7cb628b58c9ecd18	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hovenidulcioside A2 20V, Negative-QTOF	splash10-0007-4200696000-122442e6ad1199c62d6f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hovenidulcioside A2 40V, Negative-QTOF	splash10-0005-5000890000-53ac995f74fb4b6791aa	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hovenidulcioside A2 10V, Negative-QTOF	splash10-0a4i-9000025500-f65a2746542d62287dcd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hovenidulcioside A2 20V, Negative-QTOF	splash10-0a4i-9000008000-3129a51fe9f64be06793	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hovenidulcioside A2 40V, Negative-QTOF	splash10-0a4l-9000005000-65551e77289cc820bc1f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hovenidulcioside A2 10V, Positive-QTOF	splash10-014j-0000259100-b67ffa61aef3ba0750b8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hovenidulcioside A2 20V, Positive-QTOF	splash10-014r-0403859100-da8b086db7a71f7adce4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hovenidulcioside A2 40V, Positive-QTOF	splash10-002v-2915324100-2d7519761b528e4863ac	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB020898

KNApSAcK ID

Not Available

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

85084179

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1888831

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 Hovenidulcioside A2 (HMDB0041029)

MOL for HMDB0041029 (Hovenidulcioside A2)

3D MOL for HMDB0041029 (Hovenidulcioside A2)

3D SDF for HMDB0041029 (Hovenidulcioside A2)

3D-SDF for HMDB0041029 (Hovenidulcioside A2)

PDB for HMDB0041029 (Hovenidulcioside A2)

3D PDB for HMDB0041029 (Hovenidulcioside A2)

SMILES for HMDB0041029 (Hovenidulcioside A2)

INCHI for HMDB0041029 (Hovenidulcioside A2)

Structure for HMDB0041029 (Hovenidulcioside A2)

3D Structure for HMDB0041029 (Hovenidulcioside A2)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra