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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:52:32 UTC

Update Date

2022-03-07 02:55:02 UTC

HMDB ID

HMDB0036708

Secondary Accession Numbers

HMDB36708

Metabolite Identification

Common Name

Dulcoside A

Description

Dulcoside A belongs to the class of organic compounds known as steviol glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically linked to a steviol (a diterpenoid based on a 13-Hydroxykaur-16-en-18-oic acid) moiety. Dulcoside A is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 05061309172D          

 55 61  0  0  0  0            999 V2000
    0.0436    0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1171    5.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4702    1.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4489   -0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0720    1.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4041   -0.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431    2.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2664    1.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3208    0.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5948   -0.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7976    2.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4796    0.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7466   -3.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1156    4.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8139    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    0.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1642    4.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7819   -2.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788    4.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9584    0.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8885    1.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9010    4.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5134   -2.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6890    4.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9481    3.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5487   -1.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0478    4.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2583    3.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8525   -1.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0949    3.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5215    3.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1210   -1.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5949    3.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4601   -0.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7096    1.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7639    0.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2894    0.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376    1.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4428   -4.0139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054    4.1295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5908    4.9082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2096   -2.8081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7361    5.4873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6849    3.2609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2801   -1.1596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376    4.7451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3054    2.3557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878   -0.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1916    0.1684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4744    4.3741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0857   -2.3043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3317    3.3874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8317    3.0978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4248   -1.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5478    2.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  5  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 16  1  2  0  0  0  0
 16 12  1  0  0  0  0
 17  2  1  0  0  0  0
 18 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20  6  1  0  0  0  0
 21  7  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  1  0  0  0  0
 24 19  1  0  0  0  0
 25 22  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 26  1  0  0  0  0
 30 27  1  0  0  0  0
 31 28  1  0  0  0  0
 32 29  1  0  0  0  0
 33 30  1  0  0  0  0
 35  3  1  0  0  0  0
 35  8  1  0  0  0  0
 35 20  1  0  0  0  0
 35 21  1  0  0  0  0
 36  4  1  0  0  0  0
 36  9  1  0  0  0  0
 36 20  1  0  0  0  0
 36 34  1  0  0  0  0
 37 10  1  0  0  0  0
 37 12  1  0  0  0  0
 37 15  1  0  0  0  0
 37 21  1  0  0  0  0
 38 11  1  0  0  0  0
 38 15  1  0  0  0  0
 38 16  1  0  0  0  0
 39 13  1  0  0  0  0
 40 14  1  0  0  0  0
 41 22  1  0  0  0  0
 42 23  1  0  0  0  0
 43 24  1  0  0  0  0
 44 25  1  0  0  0  0
 45 26  1  0  0  0  0
 46 27  1  0  0  0  0
 47 28  1  0  0  0  0
 48 29  1  0  0  0  0
 49 34  2  0  0  0  0
 50 17  1  0  0  0  0
 50 31  1  0  0  0  0
 51 18  1  0  0  0  0
 51 32  1  0  0  0  0
 52 19  1  0  0  0  0
 52 33  1  0  0  0  0
 53 30  1  0  0  0  0
 53 31  1  0  0  0  0
 54 32  1  0  0  0  0
 54 34  1  0  0  0  0
 55 33  1  0  0  0  0
 55 38  1  0  0  0  0
M  END

HMDB0036708
     RDKit          3D
Dulcoside A
115121  0  0  0  0  0  0  0  0999 V2000
   -2.7439    1.3181    1.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9588    0.8541    0.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1052   -0.3764    0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0679    0.1525    0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9547   -0.9053   -0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3495   -0.9786    0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3964   -0.2079    1.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5522   -0.5514    2.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1041   -1.7182    3.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7603   -1.0422    1.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0515   -2.2700    1.6302 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6331   -0.2601    0.8489 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7830   -0.7512    0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8712   -0.1480    0.8502 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0899   -0.6152    0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4040   -2.0294    0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6873   -2.3162    0.3041 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3047   -0.4268   -1.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4411   -1.6534   -1.7099 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1071    0.3556   -1.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2920    0.5165   -2.9610 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8236   -0.3772   -1.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7179   -1.4894   -2.1115 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9433    0.5398    3.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8876    1.9189    2.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4636    2.1465    2.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1468    1.2082    1.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9401    1.7340   -0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6718    1.3536    0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4531    2.6025   -0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0269    2.8505   -0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7779    1.5174   -0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9389    1.7096   -1.1317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6766    0.6074   -1.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7949    0.4919   -2.8339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0593    1.7042   -3.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6099    1.4256   -4.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7034    0.7128   -5.5980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9118    2.6293   -2.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1836    3.8040   -2.3494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6133    2.0648   -1.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4841    3.0255   -0.4406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0909    0.7851   -0.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8576   -0.3256   -1.2436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3197   -1.0143   -0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0115   -2.3461   -0.1207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5139   -3.0237    0.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0040   -4.4247    1.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0367   -2.9831    1.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5344   -3.6570    2.1029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4218   -1.5083    1.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7972   -1.4278    1.0568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8455   -0.8444   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4207   -1.4188   -1.2569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7704    0.6228   -1.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8164    0.7686    2.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3331    2.2053    1.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5586   -1.2093    0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8560   -0.6352    1.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0433   -0.9167   -1.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4704   -1.9047   -0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6554   -2.0315    0.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0669   -0.5783   -0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4673   -0.5480    1.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0033   -2.6338    2.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1349   -1.4551    3.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8365   -1.8423    4.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9044   -1.8284    0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8616    0.0274    0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4645   -2.1069    1.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7055   -2.7510    0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2125   -2.8554    0.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1974    0.1949   -1.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9927   -1.5270   -2.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1350    1.3475   -1.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7099    1.4017   -3.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9803    0.3244   -1.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0472   -1.2880   -2.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9960    0.3441    3.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3089    0.4769    4.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6324    2.0988    1.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0770    2.6249    3.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2471    3.1859    1.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8141    1.8803    3.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6053    1.3495   -1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0217    1.6940    0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7053    2.8459   -0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588    1.5549    1.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8625    3.4818    0.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9702    2.5764   -1.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4677    3.4607    0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1666    3.3842   -1.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2714   -0.3621   -1.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0500    2.1768   -3.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5808    0.8974   -4.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8062    2.3854   -5.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5881   -0.2097   -5.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7092    3.0133   -3.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7682    4.4261   -1.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7386    2.0387   -1.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1403    2.7192    0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0429    0.8231    0.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9925   -0.5525    0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1772   -2.4703    1.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8857   -4.9566    0.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7778   -4.9966    1.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0905   -4.4363    1.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3818   -3.4578    0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3483   -3.1781    2.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9945   -1.1018    2.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0598   -0.5189    1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7741   -1.9622   -1.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.2772   -1.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1684    1.1045   -1.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
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 55114  1  0
 55115  1  0
M  END


  Mrv0541 05061309172D          

 55 61  0  0  0  0            999 V2000
    0.0436    0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1171    5.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4702    1.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4489   -0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0720    1.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4041   -0.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431    2.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2664    1.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3208    0.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5948   -0.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6890    4.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0478    4.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2583    3.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8525   -1.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0949    3.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5215    3.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1210   -1.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5949    3.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4601   -0.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7096    1.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7639    0.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2801   -1.1596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4744    4.3741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0857   -2.3043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3317    3.3874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8317    3.0978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4248   -1.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5478    2.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  5  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 16  1  2  0  0  0  0
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 17  2  1  0  0  0  0
 18 13  1  0  0  0  0
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 21  7  1  0  0  0  0
 22 17  1  0  0  0  0
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 29 26  1  0  0  0  0
 30 27  1  0  0  0  0
 31 28  1  0  0  0  0
 32 29  1  0  0  0  0
 33 30  1  0  0  0  0
 35  3  1  0  0  0  0
 35  8  1  0  0  0  0
 35 20  1  0  0  0  0
 35 21  1  0  0  0  0
 36  4  1  0  0  0  0
 36  9  1  0  0  0  0
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 37 10  1  0  0  0  0
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 37 21  1  0  0  0  0
 38 11  1  0  0  0  0
 38 15  1  0  0  0  0
 38 16  1  0  0  0  0
 39 13  1  0  0  0  0
 40 14  1  0  0  0  0
 41 22  1  0  0  0  0
 42 23  1  0  0  0  0
 43 24  1  0  0  0  0
 44 25  1  0  0  0  0
 45 26  1  0  0  0  0
 46 27  1  0  0  0  0
 47 28  1  0  0  0  0
 48 29  1  0  0  0  0
 49 34  2  0  0  0  0
 50 17  1  0  0  0  0
 50 31  1  0  0  0  0
 51 18  1  0  0  0  0
 51 32  1  0  0  0  0
 52 19  1  0  0  0  0
 52 33  1  0  0  0  0
 53 30  1  0  0  0  0
 53 31  1  0  0  0  0
 54 32  1  0  0  0  0
 54 34  1  0  0  0  0
 55 33  1  0  0  0  0
 55 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036708

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(O)C(O)C(CO)OC2OC23CC4(CC2=C)CCC2C(C)(CCCC2(C)C(=O)OC2OC(CO)C(O)C(O)C2O)C4CC3)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C38H60O17/c1-16-12-37-10-6-20-35(3,8-5-9-36(20,4)34(49)54-32-29(48)26(45)23(42)18(13-39)51-32)21(37)7-11-38(16,15-37)55-33-30(27(46)24(43)19(14-40)52-33)53-31-28(47)25(44)22(41)17(2)50-31/h17-33,39-48H,1,5-15H2,2-4H3

> <INCHI_KEY>
CANAPGLEBDTCAF-UHFFFAOYSA-N

> <FORMULA>
C38H60O17

> <MOLECULAR_WEIGHT>
788.8728

> <EXACT_MASS>
788.383050494

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
83.01498741662161

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 13-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate

> <ALOGPS_LOGP>
-1.20

> <JCHEM_LOGP>
-1.1142984186666667

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.315096693702387

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.84611836293568

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826294395802

> <JCHEM_POLAR_SURFACE_AREA>
274.75

> <JCHEM_REFRACTIVITY>
184.60580000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 13-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036708
     RDKit          3D
Dulcoside A
115121  0  0  0  0  0  0  0  0999 V2000
   -2.7439    1.3181    1.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9588    0.8541    0.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1052   -0.3764    0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0679    0.1525    0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9547   -0.9053   -0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3495   -0.9786    0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3964   -0.2079    1.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5522   -0.5514    2.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1041   -1.7182    3.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7603   -1.0422    1.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0515   -2.2700    1.6302 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6331   -0.2601    0.8489 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7830   -0.7512    0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8712   -0.1480    0.8502 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0899   -0.6152    0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4040   -2.0294    0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6873   -2.3162    0.3041 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3047   -0.4268   -1.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4411   -1.6534   -1.7099 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1071    0.3556   -1.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2920    0.5165   -2.9610 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8236   -0.3772   -1.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7179   -1.4894   -2.1115 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9433    0.5398    3.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8876    1.9189    2.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4636    2.1465    2.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1468    1.2082    1.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9401    1.7340   -0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6718    1.3536    0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4531    2.6025   -0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0269    2.8505   -0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7779    1.5174   -0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9389    1.7096   -1.1317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6766    0.6074   -1.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7949    0.4919   -2.8339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0593    1.7042   -3.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6099    1.4256   -4.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7034    0.7128   -5.5980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9118    2.6293   -2.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1836    3.8040   -2.3494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6133    2.0648   -1.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4841    3.0255   -0.4406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0909    0.7851   -0.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8576   -0.3256   -1.2436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3197   -1.0143   -0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0115   -2.3461   -0.1207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5139   -3.0237    0.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0040   -4.4247    1.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0367   -2.9831    1.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5344   -3.6570    2.1029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4218   -1.5083    1.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7972   -1.4278    1.0568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8455   -0.8444   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4207   -1.4188   -1.2569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7704    0.6228   -1.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8164    0.7686    2.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3331    2.2053    1.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5586   -1.2093    0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8560   -0.6352    1.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0433   -0.9167   -1.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4704   -1.9047   -0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6554   -2.0315    0.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0669   -0.5783   -0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4673   -0.5480    1.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0033   -2.6338    2.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1349   -1.4551    3.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8365   -1.8423    4.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9044   -1.8284    0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8616    0.0274    0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4645   -2.1069    1.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7055   -2.7510    0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2125   -2.8554    0.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1974    0.1949   -1.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9927   -1.5270   -2.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1350    1.3475   -1.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7099    1.4017   -3.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9803    0.3244   -1.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0472   -1.2880   -2.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9960    0.3441    3.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3089    0.4769    4.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6324    2.0988    1.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0770    2.6249    3.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2471    3.1859    1.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8141    1.8803    3.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6053    1.3495   -1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0217    1.6940    0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7053    2.8459   -0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588    1.5549    1.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8625    3.4818    0.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9702    2.5764   -1.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4677    3.4607    0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1666    3.3842   -1.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2714   -0.3621   -1.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0500    2.1768   -3.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5808    0.8974   -4.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8062    2.3854   -5.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5881   -0.2097   -5.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7092    3.0133   -3.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7682    4.4261   -1.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7386    2.0387   -1.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1403    2.7192    0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0429    0.8231    0.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9925   -0.5525    0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1772   -2.4703    1.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8857   -4.9566    0.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7778   -4.9966    1.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0905   -4.4363    1.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3818   -3.4578    0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3483   -3.1781    2.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9945   -1.1018    2.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0598   -0.5189    1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1292    0.2189   -0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7741   -1.9622   -1.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.2772   -1.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1684    1.1045   -1.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
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 15 18  1  0
 18 19  1  0
 18 20  1  0
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 20 22  1  0
 22 23  1  0
  8 24  1  0
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 55115  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.081   1.541   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.952  10.547   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.478   3.703   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.305  -0.995   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.468   3.033   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.354  -0.395   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.934   4.182   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.964   3.365   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.932   1.565   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.844  -0.084   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.356   4.479   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.762   0.670   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.594  -6.666   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.949   8.553   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.386   2.379   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.599   1.802   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.040   9.010   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.660  -5.128   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.574   7.861   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.389   0.760   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.392   2.605   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.415   8.317   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.025  -4.415   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.286   8.705   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.503   6.780   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.091  -2.877   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.089   8.013   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.215   5.935   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.791  -2.051   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.177   6.475   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.840   6.627   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.426  -2.763   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.110   5.630   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.192  -0.398   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.925   2.229   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.893   0.428   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.274   1.385   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.310   3.248   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      13.893  -7.493   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       5.237   7.708   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -6.703   9.162   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      15.325  -5.242   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       1.374  10.243   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -6.878   6.087   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      15.456  -2.165   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -1.377   8.858   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -4.303   4.397   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      12.857  -0.512   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      11.558   0.314   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -2.752   8.165   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      11.360  -4.301   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       2.486   6.323   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -1.553   5.783   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      10.126  -1.936   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       1.023   4.093   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   17                                                            
CONECT    3   35                                                            
CONECT    4   36                                                            
CONECT    5    8    9                                                       
CONECT    6   10   20                                                       
CONECT    7   11   21                                                       
CONECT    8    5   35                                                       
CONECT    9    5   36                                                       
CONECT   10    6   37                                                       
CONECT   11    7   38                                                       
CONECT   12   16   37                                                       
CONECT   13   18   39                                                       
CONECT   14   19   40                                                       
CONECT   15   37   38                                                       
CONECT   16    1   12   38                                                  
CONECT   17    2   22   50                                                  
CONECT   18   13   23   51                                                  
CONECT   19   14   24   52                                                  
CONECT   20    6   35   36                                                  
CONECT   21    7   35   37                                                  
CONECT   22   17   25   41                                                  
CONECT   23   18   26   42                                                  
CONECT   24   19   27   43                                                  
CONECT   25   22   28   44                                                  
CONECT   26   23   29   45                                                  
CONECT   27   24   30   46                                                  
CONECT   28   25   31   47                                                  
CONECT   29   26   32   48                                                  
CONECT   30   27   33   53                                                  
CONECT   31   28   50   53                                                  
CONECT   32   29   51   54                                                  
CONECT   33   30   52   55                                                  
CONECT   34   36   49   54                                                  
CONECT   35    3    8   20   21                                             
CONECT   36    4    9   20   34                                             
CONECT   37   10   12   15   21                                             
CONECT   38   11   15   16   55                                             
CONECT   39   13                                                            
CONECT   40   14                                                            
CONECT   41   22                                                            
CONECT   42   23                                                            
CONECT   43   24                                                            
CONECT   44   25                                                            
CONECT   45   26                                                            
CONECT   46   27                                                            
CONECT   47   28                                                            
CONECT   48   29                                                            
CONECT   49   34                                                            
CONECT   50   17   31                                                       
CONECT   51   18   32                                                       
CONECT   52   19   33                                                       
CONECT   53   30   31                                                       
CONECT   54   32   34                                                       
CONECT   55   33   38                                                       
MASTER        0    0    0    0    0    0    0    0   55    0  122    0
END

COMPND    HMDB0036708
HETATM    1  C1  UNL     1      -2.744   1.318   1.849  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.959   0.854   0.893  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.105  -0.376   0.916  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.068   0.153   0.088  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.955  -0.905  -0.405  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.350  -0.979   0.133  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.396  -0.208   1.431  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.552  -0.551   2.278  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.104  -1.718   3.194  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.760  -1.042   1.579  1.00  0.00           C  
HETATM   11  O1  UNL     1       5.052  -2.270   1.630  1.00  0.00           O  
HETATM   12  O2  UNL     1       5.633  -0.260   0.849  1.00  0.00           O  
HETATM   13  C11 UNL     1       6.783  -0.751   0.183  1.00  0.00           C  
HETATM   14  O3  UNL     1       7.871  -0.148   0.850  1.00  0.00           O  
HETATM   15  C12 UNL     1       9.090  -0.615   0.428  1.00  0.00           C  
HETATM   16  C13 UNL     1       9.404  -2.029   0.825  1.00  0.00           C  
HETATM   17  O4  UNL     1      10.687  -2.316   0.304  1.00  0.00           O  
HETATM   18  C14 UNL     1       9.305  -0.427  -1.060  1.00  0.00           C  
HETATM   19  O5  UNL     1       9.441  -1.653  -1.710  1.00  0.00           O  
HETATM   20  C15 UNL     1       8.107   0.356  -1.609  1.00  0.00           C  
HETATM   21  O6  UNL     1       8.292   0.517  -2.961  1.00  0.00           O  
HETATM   22  C16 UNL     1       6.824  -0.377  -1.279  1.00  0.00           C  
HETATM   23  O7  UNL     1       6.718  -1.489  -2.111  1.00  0.00           O  
HETATM   24  C17 UNL     1       3.943   0.540   3.259  1.00  0.00           C  
HETATM   25  C18 UNL     1       3.888   1.919   2.694  1.00  0.00           C  
HETATM   26  C19 UNL     1       2.464   2.146   2.229  1.00  0.00           C  
HETATM   27  C20 UNL     1       2.147   1.208   1.074  1.00  0.00           C  
HETATM   28  C21 UNL     1       2.940   1.734  -0.100  1.00  0.00           C  
HETATM   29  C22 UNL     1       0.672   1.354   0.717  1.00  0.00           C  
HETATM   30  C23 UNL     1       0.453   2.603  -0.112  1.00  0.00           C  
HETATM   31  C24 UNL     1      -1.027   2.851  -0.247  1.00  0.00           C  
HETATM   32  C25 UNL     1      -1.778   1.517  -0.435  1.00  0.00           C  
HETATM   33  O8  UNL     1      -2.939   1.710  -1.132  1.00  0.00           O  
HETATM   34  C26 UNL     1      -3.677   0.607  -1.446  1.00  0.00           C  
HETATM   35  O9  UNL     1      -3.795   0.492  -2.834  1.00  0.00           O  
HETATM   36  C27 UNL     1      -4.059   1.704  -3.440  1.00  0.00           C  
HETATM   37  C28 UNL     1      -4.610   1.426  -4.823  1.00  0.00           C  
HETATM   38  O10 UNL     1      -3.703   0.713  -5.598  1.00  0.00           O  
HETATM   39  C29 UNL     1      -4.912   2.629  -2.662  1.00  0.00           C  
HETATM   40  O11 UNL     1      -4.184   3.804  -2.349  1.00  0.00           O  
HETATM   41  C30 UNL     1      -5.613   2.065  -1.477  1.00  0.00           C  
HETATM   42  O12 UNL     1      -5.484   3.026  -0.441  1.00  0.00           O  
HETATM   43  C31 UNL     1      -5.091   0.785  -0.937  1.00  0.00           C  
HETATM   44  O13 UNL     1      -5.858  -0.326  -1.244  1.00  0.00           O  
HETATM   45  C32 UNL     1      -6.320  -1.014  -0.155  1.00  0.00           C  
HETATM   46  O14 UNL     1      -6.011  -2.346  -0.121  1.00  0.00           O  
HETATM   47  C33 UNL     1      -6.514  -3.024   0.961  1.00  0.00           C  
HETATM   48  C34 UNL     1      -6.004  -4.425   1.088  1.00  0.00           C  
HETATM   49  C35 UNL     1      -8.037  -2.983   1.006  1.00  0.00           C  
HETATM   50  O15 UNL     1      -8.534  -3.657   2.103  1.00  0.00           O  
HETATM   51  C36 UNL     1      -8.422  -1.508   1.087  1.00  0.00           C  
HETATM   52  O16 UNL     1      -9.797  -1.428   1.057  1.00  0.00           O  
HETATM   53  C37 UNL     1      -7.845  -0.844  -0.146  1.00  0.00           C  
HETATM   54  O17 UNL     1      -8.421  -1.419  -1.257  1.00  0.00           O  
HETATM   55  C38 UNL     1      -0.770   0.623  -1.125  1.00  0.00           C  
HETATM   56  H1  UNL     1      -2.816   0.769   2.803  1.00  0.00           H  
HETATM   57  H2  UNL     1      -3.333   2.205   1.778  1.00  0.00           H  
HETATM   58  H3  UNL     1      -1.559  -1.209   0.338  1.00  0.00           H  
HETATM   59  H4  UNL     1      -0.856  -0.635   1.939  1.00  0.00           H  
HETATM   60  H5  UNL     1       1.043  -0.917  -1.534  1.00  0.00           H  
HETATM   61  H6  UNL     1       0.470  -1.905  -0.186  1.00  0.00           H  
HETATM   62  H7  UNL     1       2.655  -2.032   0.322  1.00  0.00           H  
HETATM   63  H8  UNL     1       3.067  -0.578  -0.610  1.00  0.00           H  
HETATM   64  H9  UNL     1       1.467  -0.548   1.984  1.00  0.00           H  
HETATM   65  H10 UNL     1       3.003  -2.634   2.567  1.00  0.00           H  
HETATM   66  H11 UNL     1       2.135  -1.455   3.676  1.00  0.00           H  
HETATM   67  H12 UNL     1       3.836  -1.842   4.016  1.00  0.00           H  
HETATM   68  H13 UNL     1       6.904  -1.828   0.277  1.00  0.00           H  
HETATM   69  H14 UNL     1       9.862   0.027   0.942  1.00  0.00           H  
HETATM   70  H15 UNL     1       9.464  -2.107   1.925  1.00  0.00           H  
HETATM   71  H16 UNL     1       8.706  -2.751   0.363  1.00  0.00           H  
HETATM   72  H17 UNL     1      11.213  -2.855   0.940  1.00  0.00           H  
HETATM   73  H18 UNL     1      10.197   0.195  -1.269  1.00  0.00           H  
HETATM   74  H19 UNL     1       9.993  -1.527  -2.544  1.00  0.00           H  
HETATM   75  H20 UNL     1       8.135   1.348  -1.102  1.00  0.00           H  
HETATM   76  H21 UNL     1       8.710   1.402  -3.152  1.00  0.00           H  
HETATM   77  H22 UNL     1       5.980   0.324  -1.465  1.00  0.00           H  
HETATM   78  H23 UNL     1       6.047  -1.288  -2.828  1.00  0.00           H  
HETATM   79  H24 UNL     1       4.996   0.344   3.568  1.00  0.00           H  
HETATM   80  H25 UNL     1       3.309   0.477   4.154  1.00  0.00           H  
HETATM   81  H26 UNL     1       4.632   2.099   1.910  1.00  0.00           H  
HETATM   82  H27 UNL     1       4.077   2.625   3.525  1.00  0.00           H  
HETATM   83  H28 UNL     1       2.247   3.186   1.963  1.00  0.00           H  
HETATM   84  H29 UNL     1       1.814   1.880   3.085  1.00  0.00           H  
HETATM   85  H30 UNL     1       2.605   1.349  -1.074  1.00  0.00           H  
HETATM   86  H31 UNL     1       4.022   1.694   0.012  1.00  0.00           H  
HETATM   87  H32 UNL     1       2.705   2.846  -0.117  1.00  0.00           H  
HETATM   88  H33 UNL     1       0.159   1.555   1.681  1.00  0.00           H  
HETATM   89  H34 UNL     1       0.862   3.482   0.444  1.00  0.00           H  
HETATM   90  H35 UNL     1       0.970   2.576  -1.090  1.00  0.00           H  
HETATM   91  H36 UNL     1      -1.468   3.461   0.537  1.00  0.00           H  
HETATM   92  H37 UNL     1      -1.167   3.384  -1.212  1.00  0.00           H  
HETATM   93  H38 UNL     1      -3.271  -0.362  -1.094  1.00  0.00           H  
HETATM   94  H39 UNL     1      -3.050   2.177  -3.615  1.00  0.00           H  
HETATM   95  H40 UNL     1      -5.581   0.897  -4.807  1.00  0.00           H  
HETATM   96  H41 UNL     1      -4.806   2.385  -5.380  1.00  0.00           H  
HETATM   97  H42 UNL     1      -3.588  -0.210  -5.226  1.00  0.00           H  
HETATM   98  H43 UNL     1      -5.709   3.013  -3.370  1.00  0.00           H  
HETATM   99  H44 UNL     1      -4.768   4.426  -1.847  1.00  0.00           H  
HETATM  100  H45 UNL     1      -6.739   2.039  -1.628  1.00  0.00           H  
HETATM  101  H46 UNL     1      -6.140   2.719   0.262  1.00  0.00           H  
HETATM  102  H47 UNL     1      -5.043   0.823   0.188  1.00  0.00           H  
HETATM  103  H48 UNL     1      -5.992  -0.553   0.823  1.00  0.00           H  
HETATM  104  H49 UNL     1      -6.177  -2.470   1.883  1.00  0.00           H  
HETATM  105  H50 UNL     1      -5.886  -4.957   0.133  1.00  0.00           H  
HETATM  106  H51 UNL     1      -6.778  -4.997   1.678  1.00  0.00           H  
HETATM  107  H52 UNL     1      -5.090  -4.436   1.716  1.00  0.00           H  
HETATM  108  H53 UNL     1      -8.382  -3.458   0.079  1.00  0.00           H  
HETATM  109  H54 UNL     1      -9.348  -3.178   2.421  1.00  0.00           H  
HETATM  110  H55 UNL     1      -7.994  -1.102   2.025  1.00  0.00           H  
HETATM  111  H56 UNL     1     -10.060  -0.519   1.409  1.00  0.00           H  
HETATM  112  H57 UNL     1      -8.129   0.219  -0.115  1.00  0.00           H  
HETATM  113  H58 UNL     1      -7.774  -1.962  -1.774  1.00  0.00           H  
HETATM  114  H59 UNL     1      -1.299  -0.277  -1.536  1.00  0.00           H  
HETATM  115  H60 UNL     1      -0.168   1.105  -1.887  1.00  0.00           H  
CONECT    1    2    2   56   57
CONECT    2    3   32
CONECT    3    4   58   59
CONECT    4    5   29   55
CONECT    5    6   60   61
CONECT    6    7   62   63
CONECT    7    8   27   64
CONECT    8    9   10   24
CONECT    9   65   66   67
CONECT   10   11   11   12
CONECT   12   13
CONECT   13   14   22   68
CONECT   14   15
CONECT   15   16   18   69
CONECT   16   17   70   71
CONECT   17   72
CONECT   18   19   20   73
CONECT   19   74
CONECT   20   21   22   75
CONECT   21   76
CONECT   22   23   77
CONECT   23   78
CONECT   24   25   79   80
CONECT   25   26   81   82
CONECT   26   27   83   84
CONECT   27   28   29
CONECT   28   85   86   87
CONECT   29   30   88
CONECT   30   31   89   90
CONECT   31   32   91   92
CONECT   32   33   55
CONECT   33   34
CONECT   34   35   43   93
CONECT   35   36
CONECT   36   37   39   94
CONECT   37   38   95   96
CONECT   38   97
CONECT   39   40   41   98
CONECT   40   99
CONECT   41   42   43  100
CONECT   42  101
CONECT   43   44  102
CONECT   44   45
CONECT   45   46   53  103
CONECT   46   47
CONECT   47   48   49  104
CONECT   48  105  106  107
CONECT   49   50   51  108
CONECT   50  109
CONECT   51   52   53  110
CONECT   52  111
CONECT   53   54  112
CONECT   54  113
CONECT   55  114  115
END

HMDB0036708
     RDKit          3D
Dulcoside A
115121  0  0  0  0  0  0  0  0999 V2000
   -2.7439    1.3181    1.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9588    0.8541    0.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1052   -0.3764    0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0679    0.1525    0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9547   -0.9053   -0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3495   -0.9786    0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3964   -0.2079    1.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5522   -0.5514    2.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1041   -1.7182    3.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7603   -1.0422    1.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0515   -2.2700    1.6302 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6331   -0.2601    0.8489 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7830   -0.7512    0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8712   -0.1480    0.8502 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0899   -0.6152    0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4040   -2.0294    0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6873   -2.3162    0.3041 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3047   -0.4268   -1.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4411   -1.6534   -1.7099 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1071    0.3556   -1.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2920    0.5165   -2.9610 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8236   -0.3772   -1.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7179   -1.4894   -2.1115 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9433    0.5398    3.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8876    1.9189    2.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4636    2.1465    2.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1468    1.2082    1.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9401    1.7340   -0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6718    1.3536    0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4531    2.6025   -0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0269    2.8505   -0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7779    1.5174   -0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9389    1.7096   -1.1317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6766    0.6074   -1.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7949    0.4919   -2.8339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0593    1.7042   -3.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6099    1.4256   -4.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7034    0.7128   -5.5980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9118    2.6293   -2.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1836    3.8040   -2.3494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6133    2.0648   -1.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4841    3.0255   -0.4406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0909    0.7851   -0.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8576   -0.3256   -1.2436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3197   -1.0143   -0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0115   -2.3461   -0.1207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5139   -3.0237    0.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0040   -4.4247    1.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0367   -2.9831    1.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5344   -3.6570    2.1029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4218   -1.5083    1.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7972   -1.4278    1.0568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8455   -0.8444   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4207   -1.4188   -1.2569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7704    0.6228   -1.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8164    0.7686    2.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3331    2.2053    1.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5586   -1.2093    0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8560   -0.6352    1.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0433   -0.9167   -1.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4704   -1.9047   -0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6554   -2.0315    0.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0669   -0.5783   -0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4673   -0.5480    1.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0033   -2.6338    2.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1349   -1.4551    3.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8365   -1.8423    4.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9044   -1.8284    0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8616    0.0274    0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4645   -2.1069    1.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7055   -2.7510    0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2125   -2.8554    0.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1974    0.1949   -1.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9927   -1.5270   -2.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1350    1.3475   -1.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7099    1.4017   -3.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9803    0.3244   -1.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0472   -1.2880   -2.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9960    0.3441    3.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3089    0.4769    4.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6324    2.0988    1.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0770    2.6249    3.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2471    3.1859    1.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8141    1.8803    3.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6053    1.3495   -1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0217    1.6940    0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7053    2.8459   -0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588    1.5549    1.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8625    3.4818    0.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9702    2.5764   -1.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4677    3.4607    0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1666    3.3842   -1.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2714   -0.3621   -1.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0500    2.1768   -3.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5808    0.8974   -4.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8062    2.3854   -5.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5881   -0.2097   -5.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7092    3.0133   -3.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7682    4.4261   -1.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7386    2.0387   -1.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1403    2.7192    0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0429    0.8231    0.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9925   -0.5525    0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1772   -2.4703    1.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8857   -4.9566    0.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7778   -4.9966    1.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0905   -4.4363    1.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3818   -3.4578    0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3483   -3.1781    2.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9945   -1.1018    2.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0598   -0.5189    1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1292    0.2189   -0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7741   -1.9622   -1.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.2772   -1.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1684    1.1045   -1.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
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  5 60  1  0
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 41100  1  0
 42101  1  0
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 45103  1  0
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 48106  1  0
 48107  1  0
 49108  1  0
 50109  1  0
 51110  1  0
 52111  1  0
 53112  1  0
 54113  1  0
 55114  1  0
 55115  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl 13-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylic acid	Generator
Dulcoside a	MeSH

Chemical Formula

C₃₈H₆₀O₁₇

Average Molecular Weight

788.8728

Monoisotopic Molecular Weight

788.383050494

IUPAC Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 13-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate

Traditional Name

CAS Registry Number

64432-06-0

SMILES

CC1OC(OC2C(O)C(O)C(CO)OC2OC23CC4(CC2=C)CCC2C(C)(CCCC2(C)C(=O)OC2OC(CO)C(O)C(O)C2O)C4CC3)C(O)C(O)C1O

InChI Identifier

InChI=1S/C38H60O17/c1-16-12-37-10-6-20-35(3,8-5-9-36(20,4)34(49)54-32-29(48)26(45)23(42)18(13-39)51-32)21(37)7-11-38(16,15-37)55-33-30(27(46)24(43)19(14-40)52-33)53-31-28(47)25(44)22(41)17(2)50-31/h17-33,39-48H,1,5-15H2,2-4H3

InChI Key

CANAPGLEBDTCAF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steviol glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically linked to a steviol (a diterpenoid based on a 13-Hydroxykaur-16-en-18-oic acid) moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Steviol glycosides

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0036708)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036708)

Source

Endogenous

Endogenous (HMDB: HMDB0036708)

Animal

Animal (HMDB: HMDB0036708)

Exogenous

Food

Food (HMDB: HMDB0036708)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036708)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036708)

Cellular process

Cell signaling (HMDB: HMDB0036708)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036708)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036708)

Nutrient

Nutrient (HMDB: HMDB0036708)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036708)

Emulsifier (HMDB: HMDB0036708)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	193 - 195 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.28 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-1.1	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	11.85	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	274.75 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	184.61 m³·mol⁻¹	ChemAxon
Polarizability	83.01 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
DarkChem	[M+H]+	273.365	31661259
DarkChem	[M-H]-	258.442	31661259
DeepCCS	[M-2H]-	291.635	30932474
DeepCCS	[M+Na]+	266.169	30932474
AllCCS	[M+H]+	264.5	32859911
AllCCS	[M+H-H2O]+	264.7	32859911
AllCCS	[M+NH4]+	264.3	32859911
AllCCS	[M+Na]+	264.3	32859911
AllCCS	[M-H]-	248.0	32859911
AllCCS	[M+Na-2H]-	252.6	32859911
AllCCS	[M+HCOO]-	257.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dulcoside A	CC1OC(OC2C(O)C(O)C(CO)OC2OC23CC4(CC2=C)CCC2C(C)(CCCC2(C)C(=O)OC2OC(CO)C(O)C(O)C2O)C4CC3)C(O)C(O)C1O	3557.7	Standard polar	33892256
Dulcoside A	CC1OC(OC2C(O)C(O)C(CO)OC2OC23CC4(CC2=C)CCC2C(C)(CCCC2(C)C(=O)OC2OC(CO)C(O)C(O)C2O)C4CC3)C(O)C(O)C1O	5242.3	Standard non polar	33892256
Dulcoside A	CC1OC(OC2C(O)C(O)C(CO)OC2OC23CC4(CC2=C)CCC2C(C)(CCCC2(C)C(=O)OC2OC(CO)C(O)C(O)C2O)C4CC3)C(O)C(O)C1O	5866.5	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 - Dulcoside A GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dulcoside A GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dulcoside A GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dulcoside A GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dulcoside A GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dulcoside A GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dulcoside A GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dulcoside A GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dulcoside A GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dulcoside A GC-MS (TMS_1_10) - 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 - Dulcoside A 10V, Positive-QTOF	splash10-03fr-0404809400-baaa81785efed18638a2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dulcoside A 20V, Positive-QTOF	splash10-040r-0304904000-30a95a91ec227eb846f6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dulcoside A 40V, Positive-QTOF	splash10-0400-1615902100-852e409cf5d8222e3929	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dulcoside A 10V, Negative-QTOF	splash10-02dr-2601459600-3affd6a3bab5ad027fa0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dulcoside A 20V, Negative-QTOF	splash10-03di-3900514100-56e421704edee05641c6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dulcoside A 40V, Negative-QTOF	splash10-03mi-8902510000-3681aef370416bbb7983	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dulcoside A 10V, Positive-QTOF	splash10-01ri-0003606900-1624c8f0778b9a4c19eb	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dulcoside A 20V, Positive-QTOF	splash10-0w30-1205903100-f10124d05c415acaa561	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dulcoside A 40V, Positive-QTOF	splash10-000i-9201100000-630c766a3257cb188941	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dulcoside A 10V, Negative-QTOF	splash10-000i-0100107900-30dd8617f6df39585a28	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dulcoside A 20V, Negative-QTOF	splash10-0097-5200109500-4267ef56ccfeb8ff070f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dulcoside A 40V, Negative-QTOF	splash10-0ab9-9200217100-b39de44a7fb296de5af6	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015644

KNApSAcK ID

C00036114

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

13370038

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Dulcoside A (HMDB0036708)

MOL for HMDB0036708 (Dulcoside A)

3D MOL for HMDB0036708 (Dulcoside A)

3D SDF for HMDB0036708 (Dulcoside A)

3D-SDF for HMDB0036708 (Dulcoside A)

PDB for HMDB0036708 (Dulcoside A)

3D PDB for HMDB0036708 (Dulcoside A)

SMILES for HMDB0036708 (Dulcoside A)

INCHI for HMDB0036708 (Dulcoside A)

Structure for HMDB0036708 (Dulcoside A)

3D Structure for HMDB0036708 (Dulcoside A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra