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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:34:45 UTC

Update Date

2022-03-07 02:56:49 UTC

HMDB ID

HMDB0040957

Secondary Accession Numbers

HMDB40957

Metabolite Identification

Common Name

Talinumoside I

Description

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

Structure

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


  Mrv0541 05061312162D          

 59 65  0  0  0  0            999 V2000
    2.6728    2.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    1.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    0.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135    0.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149    0.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -0.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570    1.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570    0.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285   -1.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135   -0.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7778   -1.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -2.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299   -1.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299   -1.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299   -0.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8945    3.1788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6127    2.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8001    2.2603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2695    2.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8583   -1.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8583   -1.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720   -2.3538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870   -1.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870   -1.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720   -0.7039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0020   -2.3538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7155   -1.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4305   -2.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4305   -3.1788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4305   -0.7039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7155   -1.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0020   -0.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0020    0.1210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6742   -2.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6141   -2.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570   -1.1163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570   -0.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    0.1210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2855   -0.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2855   -1.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720   -1.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0004    0.1210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7155   -0.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4291    0.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1440   -0.2914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4291   -1.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7155   -1.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0004   -1.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0004   -2.3538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1440   -1.9413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4542   -1.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 15  1  0  0  0  0
  9 17  1  0  0  0  0
  9 59  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 45  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 42  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 33  1  0  0  0  0
 31 32  1  0  0  0  0
 31 39  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 38  1  0  0  0  0
 35 36  2  0  0  0  0
 35 58  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 50  1  0  0  0  0
 48 49  1  0  0  0  0
 48 56  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 55  1  0  0  0  0
 52 53  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END

HMDB0040957
     RDKit          3D
Talinumoside I
125131  0  0  0  0  0  0  0  0999 V2000
   -6.6650   -5.0309   -2.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8320   -4.2627   -1.7606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7601   -4.7741   -1.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5396   -6.0132   -1.2290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8816   -3.9610   -0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8304   -4.8931    0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7945   -3.5569    0.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9707   -2.6160    1.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6195   -1.3662    1.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9210   -0.6159    0.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9815   -0.9733    1.4584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0404    0.5174    0.0842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2896    1.1987   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0720    2.5172    0.3421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2085    3.2935    0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2689    2.8140    1.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7276    2.8637    2.5654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7340    3.3381   -1.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8078    4.0203   -1.8962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9380    1.9502   -1.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3902    2.0098   -2.9516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7018    1.0967   -1.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0997   -0.2312   -1.7092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7945   -0.5254    1.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1026    0.5489    1.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0985    0.0501    0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2519    0.9099   -1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4872   -1.3179   -0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5644   -2.1933   -0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8947   -1.9587   -0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241   -0.5363   -0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7038   -0.2718    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3691   -1.2136    0.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3369   -0.5533   -1.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7116   -0.0638   -1.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2737    0.7690   -0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3855    1.4158   -0.9233 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5922    1.0642   -0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2209    2.0904    0.3319 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2183    1.6609    1.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6918    1.5468    2.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4060    1.1805    3.5244 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3707    1.8500    2.8013 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7454    0.2937    0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0338    0.1796    1.2963 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8514    0.1935   -0.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6719    1.1933   -1.2460 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4968    0.3521   -1.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5454    1.0125   -2.5399 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2232    1.7604   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7654    2.6769    1.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9524    2.7006   -1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9742    1.1163    0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8420    2.0883    0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6048    1.6259    0.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3173    0.1420    0.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833   -0.4644    2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9517   -1.5829   -0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3716   -2.8081   -0.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7069   -4.6719   -2.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6561   -6.1018   -2.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2406   -4.9456   -3.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4388   -5.4983   -0.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3691   -5.5771    1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0589   -4.3807    0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7221   -3.1099    0.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0183   -4.4515    1.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6044   -2.2877    2.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0849   -3.1119    2.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0420    0.6704    0.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9390    4.3171    0.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1257    3.5300    1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6670    1.8272    1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4285    2.9563    3.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7020    3.8593   -1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5729    4.9003   -1.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7515    1.4686   -1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4794    2.9464   -3.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8933    1.3682   -2.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8521   -0.5202   -2.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4780   -0.0033    2.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1849   -1.1958    2.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9084    1.1328    0.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6678    1.3258    1.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0554    1.6808   -0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557    1.4443   -1.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5702    0.3178   -1.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136   -3.1923   -0.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691   -2.6697    0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3142   -2.3817   -1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0045   -0.0567   -1.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8822   -0.6558    1.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7364   -1.9468    1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2198   -1.7966    0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6282   -0.2486   -2.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3655   -1.6772   -1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4709   -0.8604   -1.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7527    0.6042   -2.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6232    0.1570    0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3368    0.2987    0.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0975    2.3529    1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061312162D          

 59 65  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0040957

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C43H66O16/c1-38(2)23-10-13-42(6)24(40(23,4)12-11-25(38)57-35-31(50)28(47)29(48)32(58-35)33(51)52)9-8-20-21-18-39(3,36(53)55-7)14-16-43(21,17-15-41(20,42)5)37(54)59-34-30(49)27(46)26(45)22(19-44)56-34/h8,21-32,34-35,44-50H,9-19H2,1-7H3,(H,51,52)

> <INCHI_KEY>
MUEUOXPTUMGVJS-UHFFFAOYSA-N

> <FORMULA>
C43H66O16

> <MOLECULAR_WEIGHT>
838.9745

> <EXACT_MASS>
838.435086064

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
90.17616962085037

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
2.213790887333333

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.911475696673484

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5941206168937208

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483977515465424

> <JCHEM_POLAR_SURFACE_AREA>
259.19999999999993

> <JCHEM_REFRACTIVITY>
204.82270000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.34e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040957
     RDKit          3D
Talinumoside I
125131  0  0  0  0  0  0  0  0999 V2000
   -6.6650   -5.0309   -2.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8320   -4.2627   -1.7606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7601   -4.7741   -1.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5396   -6.0132   -1.2290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8816   -3.9610   -0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8304   -4.8931    0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7945   -3.5569    0.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9707   -2.6160    1.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6195   -1.3662    1.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9210   -0.6159    0.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9815   -0.9733    1.4584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0404    0.5174    0.0842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2896    1.1987   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0720    2.5172    0.3421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2085    3.2935    0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2689    2.8140    1.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7276    2.8637    2.5654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7340    3.3381   -1.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8078    4.0203   -1.8962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9380    1.9502   -1.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3902    2.0098   -2.9516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7018    1.0967   -1.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0997   -0.2312   -1.7092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7945   -0.5254    1.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1026    0.5489    1.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0985    0.0501    0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2519    0.9099   -1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4872   -1.3179   -0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5644   -2.1933   -0.4472 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       4.989   4.486   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   3.306   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   2.536   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.996   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.332   0.226   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.996   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   0.226   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -1.314   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -2.084   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.333   2.536   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.333   0.996   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   0.226   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -1.314   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -2.084   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.332  -1.314   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.452  -2.433   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -3.624   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  -4.394   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.669  -3.624   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.669  -2.084   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.669  -0.544   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.536   5.934   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.010   4.486   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.494   4.219   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.503   5.397   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.001  -1.314   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.335  -2.084   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.335  -3.624   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -6.668  -4.394   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -8.002  -3.624   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.002  -2.084   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -6.668  -1.314   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -9.337  -4.394   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -10.669  -3.624   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -12.004  -4.394   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -12.004  -5.934   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0     -12.004  -1.314   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0     -10.669  -2.084   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -9.337  -1.314   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -9.337   0.226   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -4.992  -5.572   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.001  -4.394   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.013  -5.572   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       5.333  -2.084   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       5.333  -0.544   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       6.668   0.226   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       8.000  -0.544   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.000  -2.084   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       6.668  -2.854   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       9.334   0.226   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      10.669  -0.544   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      12.001   0.226   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      13.335  -0.544   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      12.001  -2.854   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      10.669  -2.084   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       9.334  -2.854   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       9.334  -4.394   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0     -13.335  -3.624   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       0.848  -3.172   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   10   23                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6   15                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   20                                                  
CONECT    9    8   15   17   59                                             
CONECT   10    2   11                                                       
CONECT   11   10   12                                                       
CONECT   12    4   11   13   45                                             
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15    5    9   14   16                                             
CONECT   16   15                                                            
CONECT   17    9   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   42                                                  
CONECT   20    8   19   21   26                                             
CONECT   21   20                                                            
CONECT   22   23                                                            
CONECT   23    2   22   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   20   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   42                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   32   39                                                  
CONECT   32   31                                                            
CONECT   33   30   34                                                       
CONECT   34   33   35   38                                                  
CONECT   35   34   36   58                                                  
CONECT   36   35                                                            
CONECT   37   38                                                            
CONECT   38   34   37   39                                                  
CONECT   39   31   38   40                                                  
CONECT   40   39                                                            
CONECT   41   42                                                            
CONECT   42   19   28   41   43                                             
CONECT   43   42                                                            
CONECT   44   45                                                            
CONECT   45   12   44   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   50                                                  
CONECT   48   47   49   56                                                  
CONECT   49   48                                                            
CONECT   50   47   51                                                       
CONECT   51   50   52   55                                                  
CONECT   52   51   53                                                       
CONECT   53   52                                                            
CONECT   54   55                                                            
CONECT   55   51   54   56                                                  
CONECT   56   48   55   57                                                  
CONECT   57   56                                                            
CONECT   58   35                                                            
CONECT   59    9                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  130    0
END

COMPND    HMDB0040957
HETATM    1  C1  UNL     1      -6.665  -5.031  -2.606  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.832  -4.263  -1.761  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.760  -4.774  -1.069  1.00  0.00           C  
HETATM    4  O2  UNL     1      -4.540  -6.013  -1.229  1.00  0.00           O  
HETATM    5  C3  UNL     1      -3.882  -3.961  -0.174  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.830  -4.893   0.377  1.00  0.00           C  
HETATM    7  C5  UNL     1      -4.794  -3.557   0.982  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.971  -2.616   1.815  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.619  -1.366   1.039  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.921  -0.616   0.879  1.00  0.00           C  
HETATM   11  O3  UNL     1      -5.982  -0.973   1.458  1.00  0.00           O  
HETATM   12  O4  UNL     1      -5.040   0.517   0.084  1.00  0.00           O  
HETATM   13  C9  UNL     1      -6.290   1.199  -0.043  1.00  0.00           C  
HETATM   14  O5  UNL     1      -6.072   2.517   0.342  1.00  0.00           O  
HETATM   15  C10 UNL     1      -7.209   3.294   0.315  1.00  0.00           C  
HETATM   16  C11 UNL     1      -8.269   2.814   1.283  1.00  0.00           C  
HETATM   17  O6  UNL     1      -7.728   2.864   2.565  1.00  0.00           O  
HETATM   18  C12 UNL     1      -7.734   3.338  -1.104  1.00  0.00           C  
HETATM   19  O7  UNL     1      -6.808   4.020  -1.896  1.00  0.00           O  
HETATM   20  C13 UNL     1      -7.938   1.950  -1.657  1.00  0.00           C  
HETATM   21  O8  UNL     1      -8.390   2.010  -2.952  1.00  0.00           O  
HETATM   22  C14 UNL     1      -6.702   1.097  -1.501  1.00  0.00           C  
HETATM   23  O9  UNL     1      -7.100  -0.231  -1.709  1.00  0.00           O  
HETATM   24  C15 UNL     1      -2.794  -0.525   1.998  1.00  0.00           C  
HETATM   25  C16 UNL     1      -2.103   0.549   1.233  1.00  0.00           C  
HETATM   26  C17 UNL     1      -1.099   0.050   0.249  1.00  0.00           C  
HETATM   27  C18 UNL     1      -1.252   0.910  -1.014  1.00  0.00           C  
HETATM   28  C19 UNL     1      -1.487  -1.318  -0.170  1.00  0.00           C  
HETATM   29  C20 UNL     1      -0.564  -2.193  -0.447  1.00  0.00           C  
HETATM   30  C21 UNL     1       0.895  -1.959  -0.384  1.00  0.00           C  
HETATM   31  C22 UNL     1       1.224  -0.536  -0.204  1.00  0.00           C  
HETATM   32  C23 UNL     1       2.704  -0.272   0.005  1.00  0.00           C  
HETATM   33  C24 UNL     1       3.369  -1.214   0.969  1.00  0.00           C  
HETATM   34  C25 UNL     1       3.337  -0.553  -1.366  1.00  0.00           C  
HETATM   35  C26 UNL     1       4.712  -0.064  -1.539  1.00  0.00           C  
HETATM   36  C27 UNL     1       5.274   0.769  -0.400  1.00  0.00           C  
HETATM   37  O10 UNL     1       6.386   1.416  -0.923  1.00  0.00           O  
HETATM   38  C28 UNL     1       7.592   1.064  -0.331  1.00  0.00           C  
HETATM   39  O11 UNL     1       8.221   2.090   0.332  1.00  0.00           O  
HETATM   40  C29 UNL     1       9.218   1.661   1.185  1.00  0.00           C  
HETATM   41  C30 UNL     1       8.692   1.547   2.558  1.00  0.00           C  
HETATM   42  O12 UNL     1       9.406   1.181   3.524  1.00  0.00           O  
HETATM   43  O13 UNL     1       7.371   1.850   2.801  1.00  0.00           O  
HETATM   44  C31 UNL     1       9.745   0.294   0.784  1.00  0.00           C  
HETATM   45  O14 UNL     1      11.034   0.180   1.296  1.00  0.00           O  
HETATM   46  C32 UNL     1       9.851   0.193  -0.725  1.00  0.00           C  
HETATM   47  O15 UNL     1      10.672   1.193  -1.246  1.00  0.00           O  
HETATM   48  C33 UNL     1       8.497   0.352  -1.312  1.00  0.00           C  
HETATM   49  O16 UNL     1       8.545   1.013  -2.540  1.00  0.00           O  
HETATM   50  C34 UNL     1       4.223   1.760  -0.052  1.00  0.00           C  
HETATM   51  C35 UNL     1       4.765   2.677   1.047  1.00  0.00           C  
HETATM   52  C36 UNL     1       3.952   2.701  -1.207  1.00  0.00           C  
HETATM   53  C37 UNL     1       2.974   1.116   0.471  1.00  0.00           C  
HETATM   54  C38 UNL     1       1.842   2.088   0.253  1.00  0.00           C  
HETATM   55  C39 UNL     1       0.605   1.626   0.928  1.00  0.00           C  
HETATM   56  C40 UNL     1       0.317   0.142   0.754  1.00  0.00           C  
HETATM   57  C41 UNL     1       0.383  -0.464   2.150  1.00  0.00           C  
HETATM   58  C42 UNL     1      -2.952  -1.583  -0.263  1.00  0.00           C  
HETATM   59  C43 UNL     1      -3.372  -2.808  -0.962  1.00  0.00           C  
HETATM   60  H1  UNL     1      -7.707  -4.672  -2.654  1.00  0.00           H  
HETATM   61  H2  UNL     1      -6.656  -6.102  -2.361  1.00  0.00           H  
HETATM   62  H3  UNL     1      -6.241  -4.946  -3.637  1.00  0.00           H  
HETATM   63  H4  UNL     1      -2.439  -5.498  -0.455  1.00  0.00           H  
HETATM   64  H5  UNL     1      -3.369  -5.577   1.093  1.00  0.00           H  
HETATM   65  H6  UNL     1      -2.059  -4.381   0.985  1.00  0.00           H  
HETATM   66  H7  UNL     1      -5.722  -3.110   0.643  1.00  0.00           H  
HETATM   67  H8  UNL     1      -5.018  -4.451   1.569  1.00  0.00           H  
HETATM   68  H9  UNL     1      -4.604  -2.288   2.673  1.00  0.00           H  
HETATM   69  H10 UNL     1      -3.085  -3.112   2.242  1.00  0.00           H  
HETATM   70  H11 UNL     1      -7.042   0.670   0.575  1.00  0.00           H  
HETATM   71  H12 UNL     1      -6.939   4.317   0.605  1.00  0.00           H  
HETATM   72  H13 UNL     1      -9.126   3.530   1.280  1.00  0.00           H  
HETATM   73  H14 UNL     1      -8.667   1.827   1.014  1.00  0.00           H  
HETATM   74  H15 UNL     1      -8.429   2.956   3.261  1.00  0.00           H  
HETATM   75  H16 UNL     1      -8.702   3.859  -1.169  1.00  0.00           H  
HETATM   76  H17 UNL     1      -6.573   4.900  -1.507  1.00  0.00           H  
HETATM   77  H18 UNL     1      -8.752   1.469  -1.050  1.00  0.00           H  
HETATM   78  H19 UNL     1      -8.479   2.946  -3.225  1.00  0.00           H  
HETATM   79  H20 UNL     1      -5.893   1.368  -2.180  1.00  0.00           H  
HETATM   80  H21 UNL     1      -6.852  -0.520  -2.615  1.00  0.00           H  
HETATM   81  H22 UNL     1      -3.478  -0.003   2.731  1.00  0.00           H  
HETATM   82  H23 UNL     1      -2.185  -1.196   2.586  1.00  0.00           H  
HETATM   83  H24 UNL     1      -2.908   1.133   0.718  1.00  0.00           H  
HETATM   84  H25 UNL     1      -1.668   1.326   1.930  1.00  0.00           H  
HETATM   85  H26 UNL     1      -2.055   1.681  -0.880  1.00  0.00           H  
HETATM   86  H27 UNL     1      -0.356   1.444  -1.298  1.00  0.00           H  
HETATM   87  H28 UNL     1      -1.570   0.318  -1.895  1.00  0.00           H  
HETATM   88  H29 UNL     1      -0.914  -3.192  -0.762  1.00  0.00           H  
HETATM   89  H30 UNL     1       1.269  -2.670   0.382  1.00  0.00           H  
HETATM   90  H31 UNL     1       1.314  -2.382  -1.347  1.00  0.00           H  
HETATM   91  H32 UNL     1       1.004  -0.057  -1.214  1.00  0.00           H  
HETATM   92  H33 UNL     1       3.882  -0.656   1.814  1.00  0.00           H  
HETATM   93  H34 UNL     1       2.736  -1.947   1.453  1.00  0.00           H  
HETATM   94  H35 UNL     1       4.220  -1.797   0.505  1.00  0.00           H  
HETATM   95  H36 UNL     1       2.628  -0.249  -2.179  1.00  0.00           H  
HETATM   96  H37 UNL     1       3.365  -1.677  -1.431  1.00  0.00           H  
HETATM   97  H38 UNL     1       5.471  -0.860  -1.734  1.00  0.00           H  
HETATM   98  H39 UNL     1       4.753   0.604  -2.448  1.00  0.00           H  
HETATM   99  H40 UNL     1       5.623   0.157   0.425  1.00  0.00           H  
HETATM  100  H41 UNL     1       7.337   0.299   0.461  1.00  0.00           H  
HETATM  101  H42 UNL     1      10.097   2.353   1.232  1.00  0.00           H  
HETATM  102  H43 UNL     1       6.755   1.231   3.325  1.00  0.00           H  
HETATM  103  H44 UNL     1       9.115  -0.531   1.145  1.00  0.00           H  
HETATM  104  H45 UNL     1      11.455   1.069   1.397  1.00  0.00           H  
HETATM  105  H46 UNL     1      10.269  -0.787  -1.026  1.00  0.00           H  
HETATM  106  H47 UNL     1      10.997   0.857  -2.129  1.00  0.00           H  
HETATM  107  H48 UNL     1       8.055  -0.679  -1.439  1.00  0.00           H  
HETATM  108  H49 UNL     1       9.059   0.447  -3.168  1.00  0.00           H  
HETATM  109  H50 UNL     1       5.718   3.083   0.679  1.00  0.00           H  
HETATM  110  H51 UNL     1       4.784   2.180   2.015  1.00  0.00           H  
HETATM  111  H52 UNL     1       4.096   3.588   1.137  1.00  0.00           H  
HETATM  112  H53 UNL     1       4.972   3.067  -1.523  1.00  0.00           H  
HETATM  113  H54 UNL     1       3.394   3.600  -0.879  1.00  0.00           H  
HETATM  114  H55 UNL     1       3.479   2.234  -2.062  1.00  0.00           H  
HETATM  115  H56 UNL     1       3.090   1.086   1.599  1.00  0.00           H  
HETATM  116  H57 UNL     1       1.774   2.367  -0.794  1.00  0.00           H  
HETATM  117  H58 UNL     1       2.170   3.035   0.781  1.00  0.00           H  
HETATM  118  H59 UNL     1      -0.241   2.273   0.554  1.00  0.00           H  
HETATM  119  H60 UNL     1       0.671   1.912   2.009  1.00  0.00           H  
HETATM  120  H61 UNL     1       1.414  -0.324   2.587  1.00  0.00           H  
HETATM  121  H62 UNL     1       0.158  -1.521   2.194  1.00  0.00           H  
HETATM  122  H63 UNL     1      -0.251   0.186   2.818  1.00  0.00           H  
HETATM  123  H64 UNL     1      -3.326  -0.709  -0.907  1.00  0.00           H  
HETATM  124  H65 UNL     1      -4.263  -2.530  -1.624  1.00  0.00           H  
HETATM  125  H66 UNL     1      -2.664  -3.207  -1.714  1.00  0.00           H  
CONECT    1    2   60   61   62
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    7   59
CONECT    6   63   64   65
CONECT    7    8   66   67
CONECT    8    9   68   69
CONECT    9   10   24   58
CONECT   10   11   11   12
CONECT   12   13
CONECT   13   14   22   70
CONECT   14   15
CONECT   15   16   18   71
CONECT   16   17   72   73
CONECT   17   74
CONECT   18   19   20   75
CONECT   19   76
CONECT   20   21   22   77
CONECT   21   78
CONECT   22   23   79
CONECT   23   80
CONECT   24   25   81   82
CONECT   25   26   83   84
CONECT   26   27   28   56
CONECT   27   85   86   87
CONECT   28   29   29   58
CONECT   29   30   88
CONECT   30   31   89   90
CONECT   31   32   56   91
CONECT   32   33   34   53
CONECT   33   92   93   94
CONECT   34   35   95   96
CONECT   35   36   97   98
CONECT   36   37   50   99
CONECT   37   38
CONECT   38   39   48  100
CONECT   39   40
CONECT   40   41   44  101
CONECT   41   42   42   43
CONECT   43  102
CONECT   44   45   46  103
CONECT   45  104
CONECT   46   47   48  105
CONECT   47  106
CONECT   48   49  107
CONECT   49  108
CONECT   50   51   52   53
CONECT   51  109  110  111
CONECT   52  112  113  114
CONECT   53   54  115
CONECT   54   55  116  117
CONECT   55   56  118  119
CONECT   56   57
CONECT   57  120  121  122
CONECT   58   59  123
CONECT   59  124  125
END

HMDB0040957
     RDKit          3D
Talinumoside I
125131  0  0  0  0  0  0  0  0999 V2000
   -6.6650   -5.0309   -2.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8320   -4.2627   -1.7606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7601   -4.7741   -1.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5396   -6.0132   -1.2290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8816   -3.9610   -0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8304   -4.8931    0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7945   -3.5569    0.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9707   -2.6160    1.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6195   -1.3662    1.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9210   -0.6159    0.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9815   -0.9733    1.4584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0404    0.5174    0.0842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2896    1.1987   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0720    2.5172    0.3421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2085    3.2935    0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2689    2.8140    1.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7276    2.8637    2.5654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7340    3.3381   -1.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8078    4.0203   -1.8962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9380    1.9502   -1.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3902    2.0098   -2.9516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7018    1.0967   -1.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0997   -0.2312   -1.7092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7945   -0.5254    1.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1026    0.5489    1.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0985    0.0501    0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2519    0.9099   -1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4872   -1.3179   -0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5644   -2.1933   -0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8947   -1.9587   -0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241   -0.5363   -0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7038   -0.2718    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3691   -1.2136    0.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3369   -0.5533   -1.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7116   -0.0638   -1.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2737    0.7690   -0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3855    1.4158   -0.9233 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5922    1.0642   -0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2209    2.0904    0.3319 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2183    1.6609    1.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6918    1.5468    2.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4060    1.1805    3.5244 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3707    1.8500    2.8013 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7454    0.2937    0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0338    0.1796    1.2963 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8514    0.1935   -0.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6719    1.1933   -1.2460 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4968    0.3521   -1.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5454    1.0125   -2.5399 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2232    1.7604   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7654    2.6769    1.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9524    2.7006   -1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9742    1.1163    0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8420    2.0883    0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6048    1.6259    0.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3173    0.1420    0.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833   -0.4644    2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9517   -1.5829   -0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3716   -2.8081   -0.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7069   -4.6719   -2.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6561   -6.1018   -2.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2406   -4.9456   -3.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4388   -5.4983   -0.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3691   -5.5771    1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0589   -4.3807    0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7221   -3.1099    0.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0183   -4.4515    1.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0420    0.6704    0.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9390    4.3171    0.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1257    3.5300    1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6670    1.8272    1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4709   -0.8604   -1.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7527    0.6042   -2.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6232    0.1570    0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3368    0.2987    0.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0975    2.3529    1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7547    1.2313    3.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1148   -0.5311    1.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9965    0.8570   -2.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0554   -0.6790   -1.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0589    0.4473   -3.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7177    3.0829    0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7837    2.1799    2.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0962    3.5875    1.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9720    3.0672   -1.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3938    3.6005   -0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4788    2.2340   -2.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0902    1.0861    1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736    2.3673   -0.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1704    3.0347    0.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2412    2.2727    0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6706    1.9116    2.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4137   -0.3244    2.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1579   -1.5212    2.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2511    0.1862    2.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3264   -0.7089   -0.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2627   -2.5300   -1.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6645   -3.2065   -1.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₄₃H₆₆O₁₆

Average Molecular Weight

838.9745

Monoisotopic Molecular Weight

838.435086064

IUPAC Name

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

Traditional Name

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

CAS Registry Number

145826-48-8

SMILES

COC(=O)C1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C43H66O16/c1-38(2)23-10-13-42(6)24(40(23,4)12-11-25(38)57-35-31(50)28(47)29(48)32(58-35)33(51)52)9-8-20-21-18-39(3,36(53)55-7)14-16-43(21,17-15-41(20,42)5)37(54)59-34-30(49)27(46)26(45)22(19-44)56-34/h8,21-32,34-35,44-50H,9-19H2,1-7H3,(H,51,52)

InChI Key

MUEUOXPTUMGVJS-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0040957)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040957)

Source

Endogenous

Endogenous (HMDB: HMDB0040957)

Plant

Plant (HMDB: HMDB0040957)

Animal

Animal (HMDB: HMDB0040957)

Exogenous

Food

Food (HMDB: HMDB0040957)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0040957)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0040957)

Cellular process

Cell signaling (HMDB: HMDB0040957)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0040957)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0040957)

Nutrient

Nutrient (HMDB: HMDB0040957)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040957)

Emulsifier (HMDB: HMDB0040957)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.073 g/L	ALOGPS
logP	2.56	ALOGPS
logP	2.21	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	3.59	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	259.2 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	204.82 m³·mol⁻¹	ChemAxon
Polarizability	90.18 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]-	309.849	30932474
DeepCCS	[M+Na]+	283.809	30932474
AllCCS	[M+H]+	279.7	32859911
AllCCS	[M+H-H2O]+	279.7	32859911
AllCCS	[M+NH4]+	279.7	32859911
AllCCS	[M+Na]+	279.7	32859911
AllCCS	[M-H]-	245.4	32859911
AllCCS	[M+Na-2H]-	251.1	32859911
AllCCS	[M+HCOO]-	257.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Talinumoside I	COC(=O)C1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O	3808.9	Standard polar	33892256
Talinumoside I	COC(=O)C1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O	5273.6	Standard non polar	33892256
Talinumoside I	COC(=O)C1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O	6264.3	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 - Talinumoside I 10V, Positive-QTOF	splash10-0c01-0200309030-8e4a15467d12a92658a4	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Talinumoside I 20V, Positive-QTOF	splash10-01ot-0300719000-e98de2a9d4f5a9376a2b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Talinumoside I 40V, Positive-QTOF	splash10-0f6t-1200913000-5276d0d1b348ae139bba	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Talinumoside I 10V, Negative-QTOF	splash10-02br-1300039250-15bfc9bedc4980609ccf	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Talinumoside I 20V, Negative-QTOF	splash10-03di-3500219110-73a6ba6d5f397249fa9a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Talinumoside I 40V, Negative-QTOF	splash10-03dl-9500346000-632abcedfe610613a82d	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Talinumoside I 10V, Positive-QTOF	splash10-000i-0000619070-e1acd44a0691de79d112	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Talinumoside I 20V, Positive-QTOF	splash10-008i-0703921030-b81d0d7a20fc07039323	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Talinumoside I 40V, Positive-QTOF	splash10-001i-1716901010-3a2e77b778cb3bd8258b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Talinumoside I 10V, Negative-QTOF	splash10-000i-0100004190-0591368f63b409e98a6f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Talinumoside I 20V, Negative-QTOF	splash10-0571-6400006970-d9b7616b171ad0dfad58	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Talinumoside I 40V, Negative-QTOF	splash10-0a4r-7000009340-dd245d6b432405bf3a22	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020805

KNApSAcK ID

C00040443

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

74376552

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 Talinumoside I (HMDB0040957)

MOL for HMDB0040957 (Talinumoside I)

3D MOL for HMDB0040957 (Talinumoside I)

3D SDF for HMDB0040957 (Talinumoside I)

3D-SDF for HMDB0040957 (Talinumoside I)

PDB for HMDB0040957 (Talinumoside I)

3D PDB for HMDB0040957 (Talinumoside I)

SMILES for HMDB0040957 (Talinumoside I)

INCHI for HMDB0040957 (Talinumoside I)

Structure for HMDB0040957 (Talinumoside I)

3D Structure for HMDB0040957 (Talinumoside I)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra