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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:09:28 UTC

Update Date

2022-03-07 02:55:33 UTC

HMDB ID

HMDB0037905

Secondary Accession Numbers

HMDB37905

Metabolite Identification

Common Name

Madlongiside D

Description

Madlongiside D belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on Madlongiside D.

Structure

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


  Mrv0541 05061310042D          

 55 61  0  0  0  0            999 V2000
   -4.6442   -0.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9306   -0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9306    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6442    1.1275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2156    1.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5019    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5019    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7869   -1.3475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7869   -0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5019   -0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2156   -0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6862   -1.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567    3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567    2.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582    1.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    2.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7869    1.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7869    1.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855    3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855    2.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704    1.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704    1.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582    1.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582    0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7463   -1.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5590   -1.0106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5410    4.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704    3.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6011    4.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    1.9525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855    0.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141    0.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291    0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291   -0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141   -0.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6442   -0.9350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141   -1.7600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855   -0.9350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855   -1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -2.1725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -2.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855   -3.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704   -2.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704   -2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141   -3.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855   -4.2351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567   -3.4100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567   -1.7600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0782    1.5440    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 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 20  1  0  0  0  0
 11 26  1  0  0  0  0
 11 55  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  2  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 31  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 34  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 41  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
 39 42  1  0  0  0  0
 40 41  1  0  0  0  0
 40 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 50  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 51  1  0  0  0  0
 48 49  1  0  0  0  0
 48 52  1  0  0  0  0
 49 50  1  0  0  0  0
 49 53  1  0  0  0  0
 50 54  1  0  0  0  0
M  END

HMDB0037905
     RDKit          3D
Madlongiside D
121127  0  0  0  0  0  0  0  0999 V2000
    7.3413    2.7439    2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9925    3.1466    1.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2015    2.0994    1.1293 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6749    1.4594    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7373    0.5327   -0.4222 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2691   -0.7260   -0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465   -1.7462    0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3348   -2.1208    0.0338 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3379   -1.9900    0.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6470   -1.5389    2.1153 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9031   -2.3549    0.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9838   -3.8740    0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2709   -4.0812   -0.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0497   -3.7697   -1.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0861   -4.0735   -3.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0571   -4.7771   -1.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5168   -2.4016   -1.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3281   -1.6147   -0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5492   -0.4309   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7503    0.4995   -0.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6323    1.6550   -0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8339    1.0019    0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1344    1.7266   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8010    3.1972    0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5330    1.6461   -1.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9304    1.1981   -1.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2531    1.5498   -3.1082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8555    1.9512   -0.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1616    1.6576   -1.2832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5837    1.6037    0.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0661    2.8575    1.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6522    0.5592    0.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6397    0.0679    2.1365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1924    1.2201    0.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9879   -0.1537    1.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7477   -1.1304    0.7374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6173   -0.7004    1.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5222    0.3878    1.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7087    1.2071    2.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1594   -0.2534    1.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1465    0.5332    2.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1934   -1.6315    1.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1705   -2.2056    2.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5046   -2.8556    0.3875 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5828   -3.4461   -0.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1765   -2.4994   -1.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2747   -3.1522   -3.1071 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2958   -1.2599   -1.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9990   -1.5646   -2.3033 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9517    2.4320   -1.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3322    2.4995   -1.4182 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5091    3.8365   -0.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1483    4.0193   -0.8669 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1273    4.2309    0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5421    5.4333    0.9184 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3305    2.4161    3.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0415    3.6182    1.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8207    1.9299    1.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4498    3.6148    2.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6336    0.9188    0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3470   -0.6711   -0.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7032   -1.3556    1.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834   -4.3231    1.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0268   -4.3363    0.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4926   -5.1601   -1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0704   -3.4445   -1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115   -4.8238   -3.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8349   -4.5842   -3.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2546   -3.1827   -3.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5413   -5.6557   -0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6825   -4.2669   -0.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7465   -5.0966   -1.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5927   -2.4194   -1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5256   -1.8111   -2.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1565   -1.1735   -0.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2932    0.4018   -1.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0394    2.3018    0.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8671    2.1717   -1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9786    0.0809   -0.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7375    3.4200    0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3164    3.8563   -0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1897    3.5635    1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3595    2.6136   -2.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8682    0.9259   -2.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0634    0.0984   -1.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0654    2.4991   -3.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7195    3.0326   -1.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7375    2.3469   -0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7197    2.8042    2.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1767    2.8647    1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7787    3.7728    0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7472   -0.1887    0.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6335    1.1274    0.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9445    0.7589    2.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9632    1.8865    1.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3767   -0.2016    2.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6950   -1.9660    1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4549   -1.3279    2.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4213   -1.3183    0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5354    0.8171    3.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7055    2.2864    2.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8314    0.9902    3.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3185    1.6096    2.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8497    0.4285    1.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0284    0.0952    3.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5381   -1.4731    3.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8681   -2.3234    1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0340   -3.2094    2.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061310042D          

 55 61  0  0  0  0            999 V2000
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  1  2  1  0  0  0  0
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 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 41  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
 39 42  1  0  0  0  0
 40 41  1  0  0  0  0
 40 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 50  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 51  1  0  0  0  0
 48 49  1  0  0  0  0
 48 52  1  0  0  0  0
 49 50  1  0  0  0  0
 49 53  1  0  0  0  0
 50 54  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037905

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(O)C(O)COC2OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC4(C)C2(C)CC3)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C41H66O14/c1-19-26(46)28(48)29(49)33(53-19)54-30-27(47)24(45)17-52-34(30)55-35(51)41-12-10-36(2,3)14-21(41)20-8-9-25-37(4)15-23(44)32(50)38(5,18-42)31(37)22(43)16-40(25,7)39(20,6)11-13-41/h8,19,21-34,42-50H,9-18H2,1-7H3

> <INCHI_KEY>
XOBTZVANUMVPCS-UHFFFAOYSA-N

> <FORMULA>
C41H66O14

> <MOLECULAR_WEIGHT>
782.9543

> <EXACT_MASS>
782.44525682

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
84.36615035690366

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl 8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
0.5687350423333348

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.733389644631508

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.110600297865176

> <JCHEM_PKA_STRONGEST_BASIC>
-2.847813504028303

> <JCHEM_POLAR_SURFACE_AREA>
236.05999999999995

> <JCHEM_REFRACTIVITY>
195.69150000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl 8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037905
     RDKit          3D
Madlongiside D
121127  0  0  0  0  0  0  0  0999 V2000
    7.3413    2.7439    2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9925    3.1466    1.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2015    2.0994    1.1293 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6749    1.4594    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7373    0.5327   -0.4222 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2691   -0.7260   -0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465   -1.7462    0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3348   -2.1208    0.0338 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3379   -1.9900    0.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6470   -1.5389    2.1153 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9031   -2.3549    0.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9838   -3.8740    0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2709   -4.0812   -0.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0497   -3.7697   -1.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0861   -4.0735   -3.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0571   -4.7771   -1.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5168   -2.4016   -1.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3281   -1.6147   -0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5492   -0.4309   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7503    0.4995   -0.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6323    1.6550   -0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8339    1.0019    0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1344    1.7266   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8010    3.1972    0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5330    1.6461   -1.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9304    1.1981   -1.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2531    1.5498   -3.1082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8555    1.9512   -0.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1616    1.6576   -1.2832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5837    1.6037    0.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0661    2.8575    1.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6522    0.5592    0.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6397    0.0679    2.1365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1924    1.2201    0.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9879   -0.1537    1.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7477   -1.1304    0.7374 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5222    0.3878    1.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7087    1.2071    2.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1594   -0.2534    1.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1465    0.5332    2.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1934   -1.6315    1.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1705   -2.2056    2.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5046   -2.8556    0.3875 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5828   -3.4461   -0.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1765   -2.4994   -1.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2747   -3.1522   -3.1071 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2958   -1.2599   -1.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9990   -1.5646   -2.3033 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3322    2.4995   -1.4182 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5091    3.8365   -0.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5421    5.4333    0.9184 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1767    2.8647    1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7787    3.7728    0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7472   -0.1887    0.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6335    1.1274    0.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9445    0.7589    2.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9632    1.8865    1.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3767   -0.2016    2.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6950   -1.9660    1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4549   -1.3279    2.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4213   -1.3183    0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5354    0.8171    3.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7055    2.2864    2.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8314    0.9902    3.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3185    1.6096    2.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8497    0.4285    1.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0284    0.0952    3.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5381   -1.4731    3.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8681   -2.3234    1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0340   -3.2094    2.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8197   -1.6649    2.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2830   -4.3026   -0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5634   -3.7557   -1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7613   -0.4801   -2.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9698   -1.6978   -3.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4506    2.1254   -2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5314    2.1452   -2.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9820    4.4974   -1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7873    3.8200    0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1992    4.4481    0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8840    5.6185    1.8485 H   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  O   UNK     0      -8.669  -0.975   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -7.337  -0.205   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.337   1.335   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -8.669   2.105   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -6.002   2.105   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.670   1.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.670   2.875   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.336  -2.515   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.336  -0.975   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.001  -0.205   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.001   1.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.670  -0.205   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.002  -0.975   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.014  -2.153   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.666   5.955   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.666   4.415   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.669   3.645   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.001   4.415   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.336   3.645   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.336   2.105   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.333   5.955   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.333   4.415   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.998   3.645   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.998   2.105   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.666   1.335   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.669   2.105   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.669   0.565   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.993  -2.153   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -8.510  -1.886   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.010   7.906   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.998   6.725   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.989   7.906   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.668   3.645   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.333   2.875   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.333   1.335   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.668   0.565   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.000   1.335   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       7.334   0.565   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.334  -0.975   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.000  -1.745   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.668  -0.975   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       8.669  -1.745   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       6.000  -3.285   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       3.333  -1.745   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       3.333  -3.285   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       4.668  -4.055   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       4.668  -5.596   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.333  -6.365   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.998  -5.596   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.998  -4.055   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.000  -6.365   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       3.333  -7.906   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       0.666  -6.365   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       0.666  -3.285   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -2.013   2.882   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   12   20                                             
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10   20   26   55                                             
CONECT   12    6    9   13                                                  
CONECT   13    2   12   14   28                                             
CONECT   14   13                                                            
CONECT   15   16   31                                                       
CONECT   16   15   17   23                                                  
CONECT   17   16   18   26                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20    6   11   19                                                  
CONECT   21   22   31                                                       
CONECT   22   21   23                                                       
CONECT   23   16   22   24   34                                             
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   11   17   25   27                                             
CONECT   27   26                                                            
CONECT   28   13   29                                                       
CONECT   29   28                                                            
CONECT   30   31                                                            
CONECT   31   15   21   30   32                                             
CONECT   32   31                                                            
CONECT   33   34                                                            
CONECT   34   23   33   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   42                                                  
CONECT   40   39   41   43                                                  
CONECT   41   36   40   44                                                  
CONECT   42   39                                                            
CONECT   43   40                                                            
CONECT   44   41   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   51                                                  
CONECT   48   47   49   52                                                  
CONECT   49   48   50   53                                                  
CONECT   50   45   49   54                                                  
CONECT   51   47                                                            
CONECT   52   48                                                            
CONECT   53   49                                                            
CONECT   54   50                                                            
CONECT   55   11                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  122    0
END

COMPND    HMDB0037905
HETATM    1  C1  UNL     1       7.341   2.744   2.053  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.993   3.147   1.555  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.202   2.099   1.129  1.00  0.00           O  
HETATM    4  C3  UNL     1       5.675   1.459   0.002  1.00  0.00           C  
HETATM    5  O2  UNL     1       4.737   0.533  -0.422  1.00  0.00           O  
HETATM    6  C4  UNL     1       5.269  -0.726  -0.513  1.00  0.00           C  
HETATM    7  C5  UNL     1       4.647  -1.746   0.378  1.00  0.00           C  
HETATM    8  O3  UNL     1       3.335  -2.121   0.034  1.00  0.00           O  
HETATM    9  C6  UNL     1       2.338  -1.990   0.985  1.00  0.00           C  
HETATM   10  O4  UNL     1       2.647  -1.539   2.115  1.00  0.00           O  
HETATM   11  C7  UNL     1       0.903  -2.355   0.756  1.00  0.00           C  
HETATM   12  C8  UNL     1       0.984  -3.874   0.509  1.00  0.00           C  
HETATM   13  C9  UNL     1       1.271  -4.081  -0.949  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.050  -3.770  -1.660  1.00  0.00           C  
HETATM   15  C11 UNL     1       0.086  -4.074  -3.118  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.057  -4.777  -1.087  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.517  -2.402  -1.348  1.00  0.00           C  
HETATM   18  C14 UNL     1       0.328  -1.615  -0.370  1.00  0.00           C  
HETATM   19  C15 UNL     1      -0.549  -0.431  -0.001  1.00  0.00           C  
HETATM   20  C16 UNL     1      -0.750   0.499  -0.932  1.00  0.00           C  
HETATM   21  C17 UNL     1      -1.632   1.655  -0.535  1.00  0.00           C  
HETATM   22  C18 UNL     1      -2.834   1.002   0.076  1.00  0.00           C  
HETATM   23  C19 UNL     1      -4.134   1.727  -0.085  1.00  0.00           C  
HETATM   24  C20 UNL     1      -3.801   3.197   0.166  1.00  0.00           C  
HETATM   25  C21 UNL     1      -4.533   1.646  -1.534  1.00  0.00           C  
HETATM   26  C22 UNL     1      -5.930   1.198  -1.794  1.00  0.00           C  
HETATM   27  O5  UNL     1      -6.253   1.550  -3.108  1.00  0.00           O  
HETATM   28  C23 UNL     1      -6.856   1.951  -0.893  1.00  0.00           C  
HETATM   29  O6  UNL     1      -8.162   1.658  -1.283  1.00  0.00           O  
HETATM   30  C24 UNL     1      -6.584   1.604   0.564  1.00  0.00           C  
HETATM   31  C25 UNL     1      -7.066   2.857   1.330  1.00  0.00           C  
HETATM   32  C26 UNL     1      -7.652   0.559   0.869  1.00  0.00           C  
HETATM   33  O7  UNL     1      -7.640   0.068   2.136  1.00  0.00           O  
HETATM   34  C27 UNL     1      -5.192   1.220   0.883  1.00  0.00           C  
HETATM   35  C28 UNL     1      -4.988  -0.154   1.392  1.00  0.00           C  
HETATM   36  O8  UNL     1      -5.748  -1.130   0.737  1.00  0.00           O  
HETATM   37  C29 UNL     1      -3.617  -0.700   1.470  1.00  0.00           C  
HETATM   38  C30 UNL     1      -2.522   0.388   1.374  1.00  0.00           C  
HETATM   39  C31 UNL     1      -2.709   1.207   2.619  1.00  0.00           C  
HETATM   40  C32 UNL     1      -1.159  -0.253   1.326  1.00  0.00           C  
HETATM   41  C33 UNL     1      -0.146   0.533   2.161  1.00  0.00           C  
HETATM   42  C34 UNL     1      -1.193  -1.632   1.972  1.00  0.00           C  
HETATM   43  C35 UNL     1       0.170  -2.206   2.062  1.00  0.00           C  
HETATM   44  O9  UNL     1       5.505  -2.856   0.387  1.00  0.00           O  
HETATM   45  C36 UNL     1       5.583  -3.446  -0.869  1.00  0.00           C  
HETATM   46  C37 UNL     1       6.177  -2.499  -1.900  1.00  0.00           C  
HETATM   47  O10 UNL     1       6.275  -3.152  -3.107  1.00  0.00           O  
HETATM   48  C38 UNL     1       5.296  -1.260  -1.949  1.00  0.00           C  
HETATM   49  O11 UNL     1       3.999  -1.565  -2.303  1.00  0.00           O  
HETATM   50  C39 UNL     1       5.952   2.432  -1.135  1.00  0.00           C  
HETATM   51  O12 UNL     1       7.332   2.499  -1.418  1.00  0.00           O  
HETATM   52  C40 UNL     1       5.509   3.836  -0.810  1.00  0.00           C  
HETATM   53  O13 UNL     1       4.148   4.019  -0.867  1.00  0.00           O  
HETATM   54  C41 UNL     1       6.127   4.231   0.507  1.00  0.00           C  
HETATM   55  O14 UNL     1       5.542   5.433   0.918  1.00  0.00           O  
HETATM   56  H1  UNL     1       7.331   2.416   3.118  1.00  0.00           H  
HETATM   57  H2  UNL     1       8.041   3.618   1.964  1.00  0.00           H  
HETATM   58  H3  UNL     1       7.821   1.930   1.481  1.00  0.00           H  
HETATM   59  H4  UNL     1       5.450   3.615   2.422  1.00  0.00           H  
HETATM   60  H5  UNL     1       6.634   0.919   0.168  1.00  0.00           H  
HETATM   61  H6  UNL     1       6.347  -0.671  -0.222  1.00  0.00           H  
HETATM   62  H7  UNL     1       4.703  -1.356   1.436  1.00  0.00           H  
HETATM   63  H8  UNL     1       1.783  -4.323   1.127  1.00  0.00           H  
HETATM   64  H9  UNL     1       0.027  -4.336   0.814  1.00  0.00           H  
HETATM   65  H10 UNL     1       1.493  -5.160  -1.139  1.00  0.00           H  
HETATM   66  H11 UNL     1       2.070  -3.444  -1.317  1.00  0.00           H  
HETATM   67  H12 UNL     1       0.912  -4.824  -3.299  1.00  0.00           H  
HETATM   68  H13 UNL     1      -0.835  -4.584  -3.522  1.00  0.00           H  
HETATM   69  H14 UNL     1       0.255  -3.183  -3.721  1.00  0.00           H  
HETATM   70  H15 UNL     1      -0.541  -5.656  -0.653  1.00  0.00           H  
HETATM   71  H16 UNL     1      -1.683  -4.267  -0.324  1.00  0.00           H  
HETATM   72  H17 UNL     1      -1.747  -5.097  -1.893  1.00  0.00           H  
HETATM   73  H18 UNL     1      -1.593  -2.419  -1.033  1.00  0.00           H  
HETATM   74  H19 UNL     1      -0.526  -1.811  -2.300  1.00  0.00           H  
HETATM   75  H20 UNL     1       1.157  -1.174  -0.969  1.00  0.00           H  
HETATM   76  H21 UNL     1      -0.293   0.402  -1.904  1.00  0.00           H  
HETATM   77  H22 UNL     1      -1.039   2.302   0.089  1.00  0.00           H  
HETATM   78  H23 UNL     1      -1.867   2.172  -1.494  1.00  0.00           H  
HETATM   79  H24 UNL     1      -2.979   0.081  -0.610  1.00  0.00           H  
HETATM   80  H25 UNL     1      -2.738   3.420   0.140  1.00  0.00           H  
HETATM   81  H26 UNL     1      -4.316   3.856  -0.595  1.00  0.00           H  
HETATM   82  H27 UNL     1      -4.190   3.563   1.130  1.00  0.00           H  
HETATM   83  H28 UNL     1      -4.360   2.614  -2.093  1.00  0.00           H  
HETATM   84  H29 UNL     1      -3.868   0.926  -2.054  1.00  0.00           H  
HETATM   85  H30 UNL     1      -6.063   0.098  -1.735  1.00  0.00           H  
HETATM   86  H31 UNL     1      -6.065   2.499  -3.301  1.00  0.00           H  
HETATM   87  H32 UNL     1      -6.719   3.033  -1.092  1.00  0.00           H  
HETATM   88  H33 UNL     1      -8.737   2.347  -0.862  1.00  0.00           H  
HETATM   89  H34 UNL     1      -6.720   2.804   2.390  1.00  0.00           H  
HETATM   90  H35 UNL     1      -8.177   2.865   1.392  1.00  0.00           H  
HETATM   91  H36 UNL     1      -6.779   3.773   0.809  1.00  0.00           H  
HETATM   92  H37 UNL     1      -7.747  -0.189   0.055  1.00  0.00           H  
HETATM   93  H38 UNL     1      -8.634   1.127   0.771  1.00  0.00           H  
HETATM   94  H39 UNL     1      -7.945   0.759   2.760  1.00  0.00           H  
HETATM   95  H40 UNL     1      -4.963   1.886   1.787  1.00  0.00           H  
HETATM   96  H41 UNL     1      -5.377  -0.202   2.461  1.00  0.00           H  
HETATM   97  H42 UNL     1      -5.695  -1.966   1.237  1.00  0.00           H  
HETATM   98  H43 UNL     1      -3.455  -1.328   2.367  1.00  0.00           H  
HETATM   99  H44 UNL     1      -3.421  -1.318   0.542  1.00  0.00           H  
HETATM  100  H45 UNL     1      -3.535   0.817   3.286  1.00  0.00           H  
HETATM  101  H46 UNL     1      -2.705   2.286   2.487  1.00  0.00           H  
HETATM  102  H47 UNL     1      -1.831   0.990   3.308  1.00  0.00           H  
HETATM  103  H48 UNL     1      -0.319   1.610   2.187  1.00  0.00           H  
HETATM  104  H49 UNL     1       0.850   0.428   1.687  1.00  0.00           H  
HETATM  105  H50 UNL     1      -0.028   0.095   3.191  1.00  0.00           H  
HETATM  106  H51 UNL     1      -1.538  -1.473   3.036  1.00  0.00           H  
HETATM  107  H52 UNL     1      -1.868  -2.323   1.476  1.00  0.00           H  
HETATM  108  H53 UNL     1       0.034  -3.209   2.574  1.00  0.00           H  
HETATM  109  H54 UNL     1       0.820  -1.665   2.804  1.00  0.00           H  
HETATM  110  H55 UNL     1       6.283  -4.303  -0.782  1.00  0.00           H  
HETATM  111  H56 UNL     1       4.563  -3.756  -1.151  1.00  0.00           H  
HETATM  112  H57 UNL     1       7.164  -2.179  -1.505  1.00  0.00           H  
HETATM  113  H58 UNL     1       6.501  -4.114  -2.903  1.00  0.00           H  
HETATM  114  H59 UNL     1       5.761  -0.480  -2.582  1.00  0.00           H  
HETATM  115  H60 UNL     1       3.970  -1.698  -3.277  1.00  0.00           H  
HETATM  116  H61 UNL     1       5.451   2.125  -2.073  1.00  0.00           H  
HETATM  117  H62 UNL     1       7.531   2.145  -2.313  1.00  0.00           H  
HETATM  118  H63 UNL     1       5.982   4.497  -1.584  1.00  0.00           H  
HETATM  119  H64 UNL     1       3.787   3.820   0.047  1.00  0.00           H  
HETATM  120  H65 UNL     1       7.199   4.448   0.344  1.00  0.00           H  
HETATM  121  H66 UNL     1       5.884   5.619   1.849  1.00  0.00           H  
CONECT    1    2   56   57   58
CONECT    2    3   54   59
CONECT    3    4
CONECT    4    5   50   60
CONECT    5    6
CONECT    6    7   48   61
CONECT    7    8   44   62
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   18   43
CONECT   12   13   63   64
CONECT   13   14   65   66
CONECT   14   15   16   17
CONECT   15   67   68   69
CONECT   16   70   71   72
CONECT   17   18   73   74
CONECT   18   19   75
CONECT   19   20   20   40
CONECT   20   21   76
CONECT   21   22   77   78
CONECT   22   23   38   79
CONECT   23   24   25   34
CONECT   24   80   81   82
CONECT   25   26   83   84
CONECT   26   27   28   85
CONECT   27   86
CONECT   28   29   30   87
CONECT   29   88
CONECT   30   31   32   34
CONECT   31   89   90   91
CONECT   32   33   92   93
CONECT   33   94
CONECT   34   35   95
CONECT   35   36   37   96
CONECT   36   97
CONECT   37   38   98   99
CONECT   38   39   40
CONECT   39  100  101  102
CONECT   40   41   42
CONECT   41  103  104  105
CONECT   42   43  106  107
CONECT   43  108  109
CONECT   44   45
CONECT   45   46  110  111
CONECT   46   47   48  112
CONECT   47  113
CONECT   48   49  114
CONECT   49  115
CONECT   50   51   52  116
CONECT   51  117
CONECT   52   53   54  118
CONECT   53  119
CONECT   54   55  120
CONECT   55  121
END

HMDB0037905
     RDKit          3D
Madlongiside D
121127  0  0  0  0  0  0  0  0999 V2000
    7.3413    2.7439    2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9925    3.1466    1.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2015    2.0994    1.1293 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6749    1.4594    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7373    0.5327   -0.4222 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2691   -0.7260   -0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465   -1.7462    0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3348   -2.1208    0.0338 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3379   -1.9900    0.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6470   -1.5389    2.1153 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9031   -2.3549    0.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9838   -3.8740    0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2709   -4.0812   -0.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0497   -3.7697   -1.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0861   -4.0735   -3.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0571   -4.7771   -1.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5168   -2.4016   -1.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3281   -1.6147   -0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5492   -0.4309   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7503    0.4995   -0.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6323    1.6550   -0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8339    1.0019    0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1344    1.7266   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8010    3.1972    0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5330    1.6461   -1.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9304    1.1981   -1.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2531    1.5498   -3.1082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8555    1.9512   -0.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1616    1.6576   -1.2832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5837    1.6037    0.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0661    2.8575    1.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6522    0.5592    0.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6397    0.0679    2.1365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1924    1.2201    0.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9879   -0.1537    1.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7477   -1.1304    0.7374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6173   -0.7004    1.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5222    0.3878    1.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7087    1.2071    2.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1594   -0.2534    1.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1465    0.5332    2.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1934   -1.6315    1.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1705   -2.2056    2.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5046   -2.8556    0.3875 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5828   -3.4461   -0.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1765   -2.4994   -1.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2747   -3.1522   -3.1071 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2958   -1.2599   -1.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9990   -1.5646   -2.3033 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9517    2.4320   -1.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3322    2.4995   -1.4182 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5091    3.8365   -0.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1483    4.0193   -0.8669 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1273    4.2309    0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5421    5.4333    0.9184 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3305    2.4161    3.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0415    3.6182    1.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8207    1.9299    1.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4498    3.6148    2.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6336    0.9188    0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3470   -0.6711   -0.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7032   -1.3556    1.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834   -4.3231    1.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0268   -4.3363    0.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4926   -5.1601   -1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0704   -3.4445   -1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115   -4.8238   -3.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8349   -4.5842   -3.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2546   -3.1827   -3.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5413   -5.6557   -0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6825   -4.2669   -0.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7465   -5.0966   -1.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5927   -2.4194   -1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5256   -1.8111   -2.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1565   -1.1735   -0.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2932    0.4018   -1.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0394    2.3018    0.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8671    2.1717   -1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9786    0.0809   -0.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7375    3.4200    0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3164    3.8563   -0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1897    3.5635    1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3595    2.6136   -2.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8682    0.9259   -2.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0634    0.0984   -1.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0654    2.4991   -3.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7195    3.0326   -1.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7375    2.3469   -0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7197    2.8042    2.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1767    2.8647    1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7787    3.7728    0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7472   -0.1887    0.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6335    1.1274    0.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9445    0.7589    2.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9632    1.8865    1.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3767   -0.2016    2.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6950   -1.9660    1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4549   -1.3279    2.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4213   -1.3183    0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5354    0.8171    3.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7055    2.2864    2.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8314    0.9902    3.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3185    1.6096    2.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8497    0.4285    1.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0284    0.0952    3.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5381   -1.4731    3.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8681   -2.3234    1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0340   -3.2094    2.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8197   -1.6649    2.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2830   -4.3026   -0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5634   -3.7557   -1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1636   -2.1789   -1.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5006   -4.1136   -2.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7613   -0.4801   -2.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9698   -1.6978   -3.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4506    2.1254   -2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5314    2.1452   -2.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9820    4.4974   -1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7873    3.8200    0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1992    4.4481    0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8840    5.6185    1.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 55121  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4,5-Dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl 8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid	HMDB

Chemical Formula

C₄₁H₆₆O₁₄

Average Molecular Weight

782.9543

Monoisotopic Molecular Weight

782.44525682

IUPAC Name

4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl 8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

Traditional Name

4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl 8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

CAS Registry Number

58019-21-9

SMILES

CC1OC(OC2C(O)C(O)COC2OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC4(C)C2(C)CC3)C(O)C(O)C1O

InChI Identifier

InChI=1S/C41H66O14/c1-19-26(46)28(48)29(49)33(53-19)54-30-27(47)24(45)17-52-34(30)55-35(51)41-12-10-36(2,3)14-21(41)20-8-9-25-37(4)15-23(44)32(50)38(5,18-42)31(37)22(43)16-40(25,7)39(20,6)11-13-41/h8,19,21-34,42-50H,9-18H2,1-7H3

InChI Key

XOBTZVANUMVPCS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
12-hydroxysteroid
Hydroxysteroid
7-hydroxysteroid
Steroid
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Oxacycle
Acetal
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0037905)

Cellular substructure

Extracellular (HMDB: HMDB0037905)
Cytoplasm (HMDB: HMDB0037905)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037905)

Source

Endogenous

Endogenous (HMDB: HMDB0037905)

Plant

Plant (HMDB: HMDB0037905)

Animal

Animal (HMDB: HMDB0037905)

Exogenous

Food

Food (HMDB: HMDB0037905)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0037905)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0037905)

Cellular process

Cell signaling (HMDB: HMDB0037905)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0037905)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0037905)

Nutrient

Nutrient (HMDB: HMDB0037905)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037905)

Emulsifier (HMDB: HMDB0037905)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	230 - 232 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	4.15 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.41 g/L	ALOGPS
logP	1.26	ALOGPS
logP	0.57	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	12.11	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	236.06 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	195.69 m³·mol⁻¹	ChemAxon
Polarizability	84.37 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]-	298.884	30932474
DeepCCS	[M+Na]+	273.622	30932474
AllCCS	[M+H]+	270.2	32859911
AllCCS	[M+H-H2O]+	270.1	32859911
AllCCS	[M+NH4]+	270.3	32859911
AllCCS	[M+Na]+	270.3	32859911
AllCCS	[M-H]-	241.8	32859911
AllCCS	[M+Na-2H]-	247.2	32859911
AllCCS	[M+HCOO]-	253.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Madlongiside D	CC1OC(OC2C(O)C(O)COC2OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC4(C)C2(C)CC3)C(O)C(O)C1O	3512.9	Standard polar	33892256
Madlongiside D	CC1OC(OC2C(O)C(O)COC2OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC4(C)C2(C)CC3)C(O)C(O)C1O	5003.5	Standard non polar	33892256
Madlongiside D	CC1OC(OC2C(O)C(O)COC2OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC4(C)C2(C)CC3)C(O)C(O)C1O	6006.7	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 - Madlongiside D GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Madlongiside D GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Madlongiside D GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Madlongiside D GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Madlongiside D GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Madlongiside D GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Madlongiside D GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Madlongiside D GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Madlongiside D GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Madlongiside D GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Madlongiside D GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Madlongiside D GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Madlongiside D GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Madlongiside D GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Madlongiside D GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Madlongiside D GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Madlongiside D GC-MS (TBDMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Madlongiside D GC-MS (TBDMS_1_9) - 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 - Madlongiside D 10V, Positive-QTOF	splash10-014r-0210926700-7b9ddcdddb3da3ef5933	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Madlongiside D 20V, Positive-QTOF	splash10-014r-0200927100-eefc9170b459c9e38752	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Madlongiside D 40V, Positive-QTOF	splash10-067r-1801923100-bf8cb1edbf2e8da781a2	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Madlongiside D 10V, Negative-QTOF	splash10-0hg9-2310746900-f5d2608af863796e1ea1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Madlongiside D 20V, Negative-QTOF	splash10-0hg9-2910636200-dc94d0fbd1da3d7d7b75	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Madlongiside D 40V, Negative-QTOF	splash10-0m4o-9500122000-033b79737e33a103ff50	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Madlongiside D 10V, Negative-QTOF	splash10-0f80-0010954600-24546d0b1425369f533d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Madlongiside D 20V, Negative-QTOF	splash10-0v5a-4300128900-5b978bb7da61a5db88b6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Madlongiside D 40V, Negative-QTOF	splash10-00dr-2100913000-1084aa3d4bd96f0fa038	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Madlongiside D 10V, Positive-QTOF	splash10-0159-0000203900-001e95aead108bf277f3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Madlongiside D 20V, Positive-QTOF	splash10-014r-0001319100-b1232f2d1bbc850b1593	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Madlongiside D 40V, Positive-QTOF	splash10-0pi0-8617493200-b4b8d661923924c384ef	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB017061

KNApSAcK ID

C00046810

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

73814007

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1864091

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 Madlongiside D (HMDB0037905)

MOL for HMDB0037905 (Madlongiside D)

3D MOL for HMDB0037905 (Madlongiside D)

3D SDF for HMDB0037905 (Madlongiside D)

3D-SDF for HMDB0037905 (Madlongiside D)

PDB for HMDB0037905 (Madlongiside D)

3D PDB for HMDB0037905 (Madlongiside D)

SMILES for HMDB0037905 (Madlongiside D)

INCHI for HMDB0037905 (Madlongiside D)

Structure for HMDB0037905 (Madlongiside D)

3D Structure for HMDB0037905 (Madlongiside D)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra