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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:14:21 UTC

Update Date

2022-03-07 02:57:04 UTC

HMDB ID

HMDB0041548

Secondary Accession Numbers

HMDB41548

Metabolite Identification

Common Name

Hovenidulcioside B1

Description

Hovenidulcioside B1 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 B1.

Structure

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

  Mrv0541 05061312452D          

 60 66  0  0  0  0            999 V2000
   -1.7540    0.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7540   -0.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0403   -0.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3279   -0.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3279    0.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0403    1.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3858   -0.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0981   -0.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0981    0.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3858    1.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8091    1.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8091    1.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0981    2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3858    1.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8998    0.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7070    0.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1155    0.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5585    1.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5242    2.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5242    3.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2392    3.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9543    3.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9543    2.2848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7382    2.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208    2.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7382    3.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9938    1.2465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0459    2.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8091    3.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8091    4.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0940    4.7601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5242    4.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2392    1.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9350    0.8711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0981    1.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3279    1.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4686   -0.5973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4528   -1.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6277   -1.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4688   -1.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7544   -1.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7546   -2.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4691   -3.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1835   -2.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1833   -1.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0402   -3.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3256   -2.6603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4693   -3.8973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -3.0720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977   -1.4220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6123   -1.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3266   -1.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0412   -1.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0414   -2.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3270   -3.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6125   -2.6593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3272   -3.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7560   -3.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7556   -1.4213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3265   -0.5967    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  1  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
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 40 45  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
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 43 44  1  0  0  0  0
 43 48  1  0  0  0  0
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 45 50  1  0  0  0  0
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 53 59  1  0  0  0  0
 54 55  1  0  0  0  0
 54 58  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
M  END

HMDB0041548
     RDKit          3D
Hovenidulcioside B1
130136  0  0  0  0  0  0  0  0999 V2000
   -6.7055    2.7869   -1.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4868    1.3729   -1.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1137    0.4687   -2.3343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7130    0.9958   -0.2341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5383   -0.3273    0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8037   -0.9166    0.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8221   -0.8910   -0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1299   -1.4671    0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7383   -2.1286   -1.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3827   -3.4242   -0.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5669   -2.3408   -1.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6019   -2.9419   -3.0713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4394   -1.7727   -1.4036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3873   -0.3812    1.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3626   -1.8605    1.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1675    0.1671    0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6428   -0.6406   -0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2972   -1.2468   -0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3374   -0.0437   -0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0812   -0.4774    0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794   -1.9830   -0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9376    0.1164   -1.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3507   -0.3416   -1.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0137   -0.3277    0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7518    0.8085    0.4773 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0903    0.7051    0.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6271    1.3045    1.7840 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1736    2.5261    1.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3719    3.4078    2.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302    4.6219    2.2509 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3366    3.1965    0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6872    4.5230    0.2807 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6365    2.4918   -0.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5035    2.6596   -1.7093 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9130    1.0511   -0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6367    0.1301   -1.5411 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6678   -0.6547   -1.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4799   -2.0054   -1.6011 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6872   -2.7005   -1.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913   -2.3689   -0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4645   -2.2697   -2.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4036   -1.3179   -2.6154 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4940   -1.7718   -3.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1686   -1.5249   -5.1722 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8442   -0.5157   -3.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1446   -0.5403    1.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5032    1.2272    1.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2185    1.1649    3.8645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9883    2.1351    3.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8248    2.8546    3.8862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6432    2.1865    1.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1293    3.4916   -1.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7654    3.0820   -1.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3516    2.9541   -2.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2068   -0.9333   -0.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6218   -1.9813    0.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1654   -0.4495    1.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9325    0.1241   -0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9012   -2.2084    0.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7140   -0.6096    0.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4697   -1.4134   -1.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6300   -4.2431   -0.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6911   -3.3457    0.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2893   -3.6569   -1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7241    0.2405    2.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4221   -2.2951    1.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7129   -2.4955    0.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1140   -2.0573    2.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5978    1.1020    0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3776   -0.0282   -1.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3096   -1.4403   -0.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0815   -1.9765   -0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3482   -1.7262    0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279    0.2380   -1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5700   -2.5579    0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1577   -2.0600   -1.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1138   -2.4071   -0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4388   -0.1279   -2.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8930    1.2167   -0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3789   -1.3796   -1.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9497    0.2499   -1.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7531   -1.1858    0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3015   -0.4072    0.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2121    2.4293    1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1326    2.9080    3.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4547    3.5252    3.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8994    4.6815    2.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2728    3.0620    0.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6404    4.7805   -0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4918    2.9764   -1.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv0541 05061312452D          

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M  END
> <DATABASE_ID>
HMDB0041548

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C(CC1CC(C)C(=O)O1)OC(C)=O)C1CCC2C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)C(C)(C)C3CCC2(C)C11COC(=O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C44H70O16/c1-20-15-24(57-38(20)53)16-26(56-23(4)46)21(2)25-9-10-29-42(7)13-12-30(41(5,6)28(42)11-14-43(29,8)44(25)17-31(47)54-19-44)59-40-37(35(51)33(49)27(18-45)58-40)60-39-36(52)34(50)32(48)22(3)55-39/h20-22,24-30,32-37,39-40,45,48-52H,9-19H2,1-8H3

> <INCHI_KEY>
CMTXBVHDOWHMEA-UHFFFAOYSA-N

> <FORMULA>
C44H70O16

> <MOLECULAR_WEIGHT>
855.017

> <EXACT_MASS>
854.466386192

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
91.74155384008918

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
2.0245062799999984

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.720149773424286

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.100264586680535

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98108376939566

> <JCHEM_POLAR_SURFACE_AREA>
237.19999999999996

> <JCHEM_REFRACTIVITY>
208.76570000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.69e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041548
     RDKit          3D
Hovenidulcioside B1
130136  0  0  0  0  0  0  0  0999 V2000
   -6.7055    2.7869   -1.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4868    1.3729   -1.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1137    0.4687   -2.3343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7130    0.9958   -0.2341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5383   -0.3273    0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8037   -0.9166    0.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8221   -0.8910   -0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1299   -1.4671    0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7383   -2.1286   -1.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3827   -3.4242   -0.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5669   -2.3408   -1.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -3.274   1.195   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.274  -0.345   0.000  0.00  0.00           C+0
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HETATM    4  C   UNK     0      -0.612  -0.345   0.000  0.00  0.00           C+0
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HETATM    6  C   UNK     0      -1.942   1.962   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.720  -1.115   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.050  -0.345   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.050   1.195   0.000  0.00  0.00           C+0
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HETATM   11  C   UNK     0       3.377   1.962   0.000  0.00  0.00           C+0
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HETATM   55  C   UNK     0      -9.944  -5.734   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -8.610  -4.964   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -9.944  -7.274   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0     -12.611  -5.733   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0     -12.610  -2.653   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -9.943  -1.114   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   51                                                       
CONECT   51   50   52   56                                                  
CONECT   52   51   53   60                                                  
CONECT   53   52   54   59                                                  
CONECT   54   53   55   58                                                  
CONECT   55   54   56   57                                                  
CONECT   56   51   55                                                       
CONECT   57   55                                                            
CONECT   58   54                                                            
CONECT   59   53                                                            
CONECT   60   52                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  132    0
END

COMPND    HMDB0041548
HETATM    1  C1  UNL     1      -6.706   2.787  -1.906  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.487   1.373  -1.555  1.00  0.00           C  
HETATM    3  O1  UNL     1      -6.114   0.469  -2.334  1.00  0.00           O  
HETATM    4  O2  UNL     1      -6.713   0.996  -0.234  1.00  0.00           O  
HETATM    5  C3  UNL     1      -6.538  -0.327   0.213  1.00  0.00           C  
HETATM    6  C4  UNL     1      -7.804  -0.917   0.765  1.00  0.00           C  
HETATM    7  C5  UNL     1      -8.822  -0.891  -0.358  1.00  0.00           C  
HETATM    8  C6  UNL     1     -10.130  -1.467   0.122  1.00  0.00           C  
HETATM    9  C7  UNL     1     -10.738  -2.129  -1.085  1.00  0.00           C  
HETATM   10  C8  UNL     1     -11.383  -3.424  -0.654  1.00  0.00           C  
HETATM   11  C9  UNL     1      -9.567  -2.341  -1.975  1.00  0.00           C  
HETATM   12  O3  UNL     1      -9.602  -2.942  -3.071  1.00  0.00           O  
HETATM   13  O4  UNL     1      -8.439  -1.773  -1.404  1.00  0.00           O  
HETATM   14  C10 UNL     1      -5.387  -0.381   1.257  1.00  0.00           C  
HETATM   15  C11 UNL     1      -5.363  -1.861   1.589  1.00  0.00           C  
HETATM   16  C12 UNL     1      -4.167   0.167   0.636  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.643  -0.641  -0.528  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.297  -1.247  -0.056  1.00  0.00           C  
HETATM   19  C15 UNL     1      -1.337  -0.044  -0.063  1.00  0.00           C  
HETATM   20  C16 UNL     1       0.081  -0.477   0.024  1.00  0.00           C  
HETATM   21  C17 UNL     1       0.079  -1.983  -0.310  1.00  0.00           C  
HETATM   22  C18 UNL     1       0.938   0.116  -1.071  1.00  0.00           C  
HETATM   23  C19 UNL     1       2.351  -0.342  -1.044  1.00  0.00           C  
HETATM   24  C20 UNL     1       3.014  -0.328   0.290  1.00  0.00           C  
HETATM   25  O5  UNL     1       3.752   0.809   0.477  1.00  0.00           O  
HETATM   26  C21 UNL     1       5.090   0.705   0.687  1.00  0.00           C  
HETATM   27  O6  UNL     1       5.627   1.305   1.784  1.00  0.00           O  
HETATM   28  C22 UNL     1       6.174   2.526   1.459  1.00  0.00           C  
HETATM   29  C23 UNL     1       6.372   3.408   2.680  1.00  0.00           C  
HETATM   30  O7  UNL     1       6.930   4.622   2.251  1.00  0.00           O  
HETATM   31  C24 UNL     1       5.337   3.197   0.411  1.00  0.00           C  
HETATM   32  O8  UNL     1       5.687   4.523   0.281  1.00  0.00           O  
HETATM   33  C25 UNL     1       5.637   2.492  -0.929  1.00  0.00           C  
HETATM   34  O9  UNL     1       4.504   2.660  -1.709  1.00  0.00           O  
HETATM   35  C26 UNL     1       5.913   1.051  -0.569  1.00  0.00           C  
HETATM   36  O10 UNL     1       5.637   0.130  -1.541  1.00  0.00           O  
HETATM   37  C27 UNL     1       6.668  -0.655  -1.966  1.00  0.00           C  
HETATM   38  O11 UNL     1       6.480  -2.005  -1.601  1.00  0.00           O  
HETATM   39  C28 UNL     1       7.687  -2.700  -1.686  1.00  0.00           C  
HETATM   40  C29 UNL     1       8.491  -2.369  -0.450  1.00  0.00           C  
HETATM   41  C30 UNL     1       8.465  -2.270  -2.928  1.00  0.00           C  
HETATM   42  O12 UNL     1       9.404  -1.318  -2.615  1.00  0.00           O  
HETATM   43  C31 UNL     1       7.494  -1.772  -3.999  1.00  0.00           C  
HETATM   44  O13 UNL     1       8.169  -1.525  -5.172  1.00  0.00           O  
HETATM   45  C32 UNL     1       6.844  -0.516  -3.453  1.00  0.00           C  
HETATM   46  O14 UNL     1       7.578   0.632  -3.726  1.00  0.00           O  
HETATM   47  C33 UNL     1       2.145  -0.540   1.484  1.00  0.00           C  
HETATM   48  C34 UNL     1       2.702   0.238   2.690  1.00  0.00           C  
HETATM   49  C35 UNL     1       2.237  -2.004   1.967  1.00  0.00           C  
HETATM   50  C36 UNL     1       0.695  -0.193   1.327  1.00  0.00           C  
HETATM   51  C37 UNL     1       0.503   1.227   1.737  1.00  0.00           C  
HETATM   52  C38 UNL     1      -0.903   1.715   1.722  1.00  0.00           C  
HETATM   53  C39 UNL     1      -1.832   1.065   0.761  1.00  0.00           C  
HETATM   54  C40 UNL     1      -2.231   2.187  -0.224  1.00  0.00           C  
HETATM   55  C41 UNL     1      -3.151   0.768   1.524  1.00  0.00           C  
HETATM   56  C42 UNL     1      -2.950   0.174   2.854  1.00  0.00           C  
HETATM   57  O15 UNL     1      -3.219   1.165   3.864  1.00  0.00           O  
HETATM   58  C43 UNL     1      -3.988   2.135   3.322  1.00  0.00           C  
HETATM   59  O16 UNL     1      -4.825   2.855   3.886  1.00  0.00           O  
HETATM   60  C44 UNL     1      -3.643   2.186   1.892  1.00  0.00           C  
HETATM   61  H1  UNL     1      -6.129   3.492  -1.279  1.00  0.00           H  
HETATM   62  H2  UNL     1      -7.765   3.082  -1.876  1.00  0.00           H  
HETATM   63  H3  UNL     1      -6.352   2.954  -2.962  1.00  0.00           H  
HETATM   64  H4  UNL     1      -6.207  -0.933  -0.625  1.00  0.00           H  
HETATM   65  H5  UNL     1      -7.622  -1.981   0.994  1.00  0.00           H  
HETATM   66  H6  UNL     1      -8.165  -0.450   1.679  1.00  0.00           H  
HETATM   67  H7  UNL     1      -8.932   0.124  -0.790  1.00  0.00           H  
HETATM   68  H8  UNL     1      -9.901  -2.208   0.919  1.00  0.00           H  
HETATM   69  H9  UNL     1     -10.714  -0.610   0.514  1.00  0.00           H  
HETATM   70  H10 UNL     1     -11.470  -1.413  -1.539  1.00  0.00           H  
HETATM   71  H11 UNL     1     -10.630  -4.243  -0.792  1.00  0.00           H  
HETATM   72  H12 UNL     1     -11.691  -3.346   0.406  1.00  0.00           H  
HETATM   73  H13 UNL     1     -12.289  -3.657  -1.245  1.00  0.00           H  
HETATM   74  H14 UNL     1      -5.724   0.241   2.100  1.00  0.00           H  
HETATM   75  H15 UNL     1      -4.422  -2.295   1.868  1.00  0.00           H  
HETATM   76  H16 UNL     1      -5.713  -2.496   0.708  1.00  0.00           H  
HETATM   77  H17 UNL     1      -6.114  -2.057   2.379  1.00  0.00           H  
HETATM   78  H18 UNL     1      -4.598   1.102   0.059  1.00  0.00           H  
HETATM   79  H19 UNL     1      -3.378  -0.028  -1.408  1.00  0.00           H  
HETATM   80  H20 UNL     1      -4.310  -1.440  -0.873  1.00  0.00           H  
HETATM   81  H21 UNL     1      -2.082  -1.976  -0.835  1.00  0.00           H  
HETATM   82  H22 UNL     1      -2.348  -1.726   0.906  1.00  0.00           H  
HETATM   83  H23 UNL     1      -1.428   0.238  -1.186  1.00  0.00           H  
HETATM   84  H24 UNL     1      -0.570  -2.558   0.356  1.00  0.00           H  
HETATM   85  H25 UNL     1      -0.158  -2.060  -1.393  1.00  0.00           H  
HETATM   86  H26 UNL     1       1.114  -2.407  -0.254  1.00  0.00           H  
HETATM   87  H27 UNL     1       0.439  -0.128  -2.029  1.00  0.00           H  
HETATM   88  H28 UNL     1       0.893   1.217  -0.968  1.00  0.00           H  
HETATM   89  H29 UNL     1       2.379  -1.380  -1.437  1.00  0.00           H  
HETATM   90  H30 UNL     1       2.950   0.250  -1.770  1.00  0.00           H  
HETATM   91  H31 UNL     1       3.753  -1.186   0.311  1.00  0.00           H  
HETATM   92  H32 UNL     1       5.301  -0.407   0.779  1.00  0.00           H  
HETATM   93  H33 UNL     1       7.212   2.429   1.021  1.00  0.00           H  
HETATM   94  H34 UNL     1       7.133   2.908   3.313  1.00  0.00           H  
HETATM   95  H35 UNL     1       5.455   3.525   3.251  1.00  0.00           H  
HETATM   96  H36 UNL     1       7.899   4.681   2.499  1.00  0.00           H  
HETATM   97  H37 UNL     1       4.273   3.062   0.682  1.00  0.00           H  
HETATM   98  H38 UNL     1       5.640   4.780  -0.689  1.00  0.00           H  
HETATM   99  H39 UNL     1       6.492   2.976  -1.390  1.00  0.00           H  
HETATM  100  H40 UNL     1       4.662   2.342  -2.636  1.00  0.00           H  
HETATM  101  H41 UNL     1       6.993   0.981  -0.338  1.00  0.00           H  
HETATM  102  H42 UNL     1       7.612  -0.346  -1.457  1.00  0.00           H  
HETATM  103  H43 UNL     1       7.448  -3.773  -1.767  1.00  0.00           H  
HETATM  104  H44 UNL     1       7.780  -2.064   0.362  1.00  0.00           H  
HETATM  105  H45 UNL     1       9.052  -3.273  -0.137  1.00  0.00           H  
HETATM  106  H46 UNL     1       9.156  -1.522  -0.680  1.00  0.00           H  
HETATM  107  H47 UNL     1       8.950  -3.189  -3.323  1.00  0.00           H  
HETATM  108  H48 UNL     1      10.299  -1.745  -2.575  1.00  0.00           H  
HETATM  109  H49 UNL     1       6.698  -2.515  -4.145  1.00  0.00           H  
HETATM  110  H50 UNL     1       8.647  -2.316  -5.509  1.00  0.00           H  
HETATM  111  H51 UNL     1       5.857  -0.405  -3.973  1.00  0.00           H  
HETATM  112  H52 UNL     1       7.957   0.610  -4.626  1.00  0.00           H  
HETATM  113  H53 UNL     1       3.702  -0.277   2.866  1.00  0.00           H  
HETATM  114  H54 UNL     1       2.957   1.262   2.468  1.00  0.00           H  
HETATM  115  H55 UNL     1       2.131   0.014   3.585  1.00  0.00           H  
HETATM  116  H56 UNL     1       1.250  -2.432   2.123  1.00  0.00           H  
HETATM  117  H57 UNL     1       2.762  -2.085   2.949  1.00  0.00           H  
HETATM  118  H58 UNL     1       2.905  -2.591   1.278  1.00  0.00           H  
HETATM  119  H59 UNL     1       0.145  -0.823   2.097  1.00  0.00           H  
HETATM  120  H60 UNL     1       0.960   1.361   2.742  1.00  0.00           H  
HETATM  121  H61 UNL     1       1.139   1.853   1.070  1.00  0.00           H  
HETATM  122  H62 UNL     1      -1.283   1.665   2.764  1.00  0.00           H  
HETATM  123  H63 UNL     1      -0.838   2.836   1.556  1.00  0.00           H  
HETATM  124  H64 UNL     1      -2.001   1.905  -1.278  1.00  0.00           H  
HETATM  125  H65 UNL     1      -1.603   3.107  -0.063  1.00  0.00           H  
HETATM  126  H66 UNL     1      -3.248   2.506  -0.169  1.00  0.00           H  
HETATM  127  H67 UNL     1      -1.934  -0.202   3.079  1.00  0.00           H  
HETATM  128  H68 UNL     1      -3.624  -0.653   3.149  1.00  0.00           H  
HETATM  129  H69 UNL     1      -2.880   2.951   1.760  1.00  0.00           H  
HETATM  130  H70 UNL     1      -4.577   2.439   1.349  1.00  0.00           H  
CONECT    1    2   61   62   63
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   14   64
CONECT    6    7   65   66
CONECT    7    8   13   67
CONECT    8    9   68   69
CONECT    9   10   11   70
CONECT   10   71   72   73
CONECT   11   12   12   13
CONECT   14   15   16   74
CONECT   15   75   76   77
CONECT   16   17   55   78
CONECT   17   18   79   80
CONECT   18   19   81   82
CONECT   19   20   53   83
CONECT   20   21   22   50
CONECT   21   84   85   86
CONECT   22   23   87   88
CONECT   23   24   89   90
CONECT   24   25   47   91
CONECT   25   26
CONECT   26   27   35   92
CONECT   27   28
CONECT   28   29   31   93
CONECT   29   30   94   95
CONECT   30   96
CONECT   31   32   33   97
CONECT   32   98
CONECT   33   34   35   99
CONECT   34  100
CONECT   35   36  101
CONECT   36   37
CONECT   37   38   45  102
CONECT   38   39
CONECT   39   40   41  103
CONECT   40  104  105  106
CONECT   41   42   43  107
CONECT   42  108
CONECT   43   44   45  109
CONECT   44  110
CONECT   45   46  111
CONECT   46  112
CONECT   47   48   49   50
CONECT   48  113  114  115
CONECT   49  116  117  118
CONECT   50   51  119
CONECT   51   52  120  121
CONECT   52   53  122  123
CONECT   53   54   55
CONECT   54  124  125  126
CONECT   55   56   60
CONECT   56   57  127  128
CONECT   57   58
CONECT   58   59   59   60
CONECT   60  129  130
END

HMDB0041548
     RDKit          3D
Hovenidulcioside B1
130136  0  0  0  0  0  0  0  0999 V2000
   -6.7055    2.7869   -1.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4868    1.3729   -1.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1137    0.4687   -2.3343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7130    0.9958   -0.2341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5383   -0.3273    0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8037   -0.9166    0.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8221   -0.8910   -0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1299   -1.4671    0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7383   -2.1286   -1.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3827   -3.4242   -0.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5669   -2.3408   -1.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6019   -2.9419   -3.0713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4394   -1.7727   -1.4036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3873   -0.3812    1.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3626   -1.8605    1.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1675    0.1671    0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6428   -0.6406   -0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2972   -1.2468   -0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3374   -0.0437   -0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0812   -0.4774    0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794   -1.9830   -0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9376    0.1164   -1.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3507   -0.3416   -1.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0137   -0.3277    0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7518    0.8085    0.4773 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0903    0.7051    0.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6271    1.3045    1.7840 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₄₄H₇₀O₁₆

Average Molecular Weight

855.017

Monoisotopic Molecular Weight

854.466386192

IUPAC Name

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

Traditional Name

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

CAS Registry Number

174902-16-0

SMILES

CC(C(CC1CC(C)C(=O)O1)OC(C)=O)C1CCC2C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)C(C)(C)C3CCC2(C)C11COC(=O)C1

InChI Identifier

InChI=1S/C44H70O16/c1-20-15-24(57-38(20)53)16-26(56-23(4)46)21(2)25-9-10-29-42(7)13-12-30(41(5,6)28(42)11-14-43(29,8)44(25)17-31(47)54-19-44)59-40-37(35(51)33(49)27(18-45)58-40)60-39-36(52)34(50)32(48)22(3)55-39/h20-22,24-30,32-37,39-40,45,48-52H,9-19H2,1-8H3

InChI Key

CMTXBVHDOWHMEA-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
Disaccharide
Glycosyl compound
O-glycosyl compound
Tricarboxylic acid or derivatives
Oxane
Gamma butyrolactone
Tetrahydrofuran
Secondary alcohol
Carboxylic acid ester
Lactone
Polyol
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Oxacycle
Organic oxygen compound
Carbonyl group
Organooxygen compound
Organic oxide
Hydrocarbon derivative
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

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041548)

Source

Endogenous

Endogenous (HMDB: HMDB0041548)

Animal

Animal (HMDB: HMDB0041548)

Exogenous

Food

Food (HMDB: HMDB0041548)

Exogenous (HMDB: HMDB0041548)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0041548)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0041548)

Lipid metabolism pathway (HMDB: HMDB0041548)

Cellular process

Cell signaling (HMDB: HMDB0041548)

Biochemical process

Lipid transport (HMDB: HMDB0041548)

Role

Biological role

Energy source (HMDB: HMDB0041548)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041548)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	177 - 180 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.022 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	0.067 g/L	ALOGPS
logP	2.21	ALOGPS
logP	2.02	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	12.1	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	237.2 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	208.77 m³·mol⁻¹	ChemAxon
Polarizability	91.74 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	309.316	30932474
DeepCCS	[M+Na]+	283.284	30932474
AllCCS	[M+H]+	279.0	32859911
AllCCS	[M+H-H2O]+	279.0	32859911
AllCCS	[M+NH4]+	279.0	32859911
AllCCS	[M+Na]+	279.0	32859911
AllCCS	[M-H]-	245.7	32859911
AllCCS	[M+Na-2H]-	251.9	32859911
AllCCS	[M+HCOO]-	258.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hovenidulcioside B1	CC(C(CC1CC(C)C(=O)O1)OC(C)=O)C1CCC2C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)C(C)(C)C3CCC2(C)C11COC(=O)C1	3986.3	Standard polar	33892256
Hovenidulcioside B1	CC(C(CC1CC(C)C(=O)O1)OC(C)=O)C1CCC2C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)C(C)(C)C3CCC2(C)C11COC(=O)C1	5067.2	Standard non polar	33892256
Hovenidulcioside B1	CC(C(CC1CC(C)C(=O)O1)OC(C)=O)C1CCC2C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)C(C)(C)C3CCC2(C)C11COC(=O)C1	6193.3	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hovenidulcioside B1 10V, Positive-QTOF	splash10-052k-0200194570-d8cc5f763347ea78a0e5	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hovenidulcioside B1 20V, Positive-QTOF	splash10-002b-0100595110-e90631da960ef8db210d	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hovenidulcioside B1 40V, Positive-QTOF	splash10-0f6t-1300794110-cd26c02a6a98af784c36	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hovenidulcioside B1 10V, Negative-QTOF	splash10-0nms-4400073590-f3b5e41efe92b651d5f2	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hovenidulcioside B1 20V, Negative-QTOF	splash10-01ot-3800093220-f8d4840422422fd4f597	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hovenidulcioside B1 40V, Negative-QTOF	splash10-0002-8500091000-c02f97e4c2667c10fa9d	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hovenidulcioside B1 10V, Negative-QTOF	splash10-0pb9-7000000290-e0af14c28feca9289178	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hovenidulcioside B1 20V, Negative-QTOF	splash10-0a4i-9000000340-8e08955ef3bfac1abe00	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hovenidulcioside B1 40V, Negative-QTOF	splash10-052f-9000001410-ddeff6e265cb82809dff	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hovenidulcioside B1 10V, Positive-QTOF	splash10-08g1-0000111690-2fbc8e52fecb05f96fa9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hovenidulcioside B1 20V, Positive-QTOF	splash10-07vr-1602927580-c72f7f85efde589374a9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hovenidulcioside B1 40V, Positive-QTOF	splash10-052b-3932001310-874c0e05b84877227a93	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021531

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

78302483

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1893301

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 B1 (HMDB0041548)

MOL for HMDB0041548 (Hovenidulcioside B1)

3D MOL for HMDB0041548 (Hovenidulcioside B1)

3D SDF for HMDB0041548 (Hovenidulcioside B1)

3D-SDF for HMDB0041548 (Hovenidulcioside B1)

PDB for HMDB0041548 (Hovenidulcioside B1)

3D PDB for HMDB0041548 (Hovenidulcioside B1)

SMILES for HMDB0041548 (Hovenidulcioside B1)

INCHI for HMDB0041548 (Hovenidulcioside B1)

Structure for HMDB0041548 (Hovenidulcioside B1)

3D Structure for HMDB0041548 (Hovenidulcioside B1)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra