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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:12:58 UTC

Update Date

2022-03-07 02:56:41 UTC

HMDB ID

HMDB0040653

Secondary Accession Numbers

HMDB40653

Metabolite Identification

Common Name

Mabioside C

Description

Mabioside C belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Mabioside C is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 02011303062D          

 57 63  0  0  0  0            999 V2000
   -2.9351  -10.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6496  -10.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6496  -11.8233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9351  -12.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2206  -11.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2206  -10.9983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5062  -10.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5062  -12.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917  -11.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917  -10.9983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7917   -9.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5062   -9.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0772   -9.7608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0772  -10.5858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5678  -11.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3721  -10.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7300  -10.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4939   -8.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678   -9.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3721   -9.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7953   -8.7219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2525   -8.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2206  -10.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917  -10.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0772  -11.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5184  -12.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5226  -12.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3640  -12.2358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678  -11.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143   -8.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6169   -8.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0918   -9.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9135   -9.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3884   -9.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2603   -8.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7930  -12.2358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5074  -12.6483    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5074  -13.4733    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7929  -13.8859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0785  -13.4734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0785  -12.6483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3640  -13.8858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7930  -14.7108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2219  -13.8858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2219  -12.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6508  -11.4108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3653  -10.9983    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0798  -11.4108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0798  -12.2358    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3653  -12.6483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6508  -12.2358    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9364  -12.6483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3653  -13.4733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7943  -12.6483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7943  -10.9983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3653  -10.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0772   -8.9358    0.0000 H   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 13 11  1  0  0  0  0
 19 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  1  0  0  0  0
 13 14  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
  6 23  1  1  0  0  0
 10 24  1  1  0  0  0
 14 25  1  6  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  3 28  1  1  0  0  0
 15 29  2  0  0  0  0
 18 30  2  0  0  0  0
 21 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 41 28  1  1  0  0  0
 36 37  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
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 40 42  1  6  0  0  0
 39 43  1  1  0  0  0
 38 44  1  6  0  0  0
 37 45  1  1  0  0  0
 45 52  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 46 51  1  0  0  0  0
 51 52  1  1  0  0  0
 50 53  1  6  0  0  0
 49 54  1  6  0  0  0
 48 55  1  1  0  0  0
 47 56  1  6  0  0  0
 13 57  1  1  0  0  0
M  END

HMDB0040653
     RDKit          3D
Mabioside C
120126  0  0  0  0  0  0  0  0999 V2000
   -8.4178   -2.6297    3.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6093   -1.4808    3.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3976   -1.7570    4.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9680   -0.2540    3.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1582    0.0684    2.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8306    0.8859    1.2466 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2503    2.0867    1.6879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9838    2.1941    1.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2460    3.1972    1.4420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6717    1.0034    0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7688    0.2735    0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9269   -1.0332   -0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5191   -0.8214   -1.5719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2481   -0.5138   -2.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1711   -0.5501   -3.2731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0764   -0.1759   -1.1859 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6369   -1.4757   -0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3672    0.9130   -0.2465 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2392    0.9403    0.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8988    0.7386    0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9200    1.0683   -1.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5290    1.0064   -1.9354 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5815    1.7802   -3.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4881    1.6909   -1.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3546    0.7362   -0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1297   -0.1363   -1.2381 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2123    0.5893   -1.7087 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4442    0.1442   -1.2619 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0790    1.1232   -0.5031 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1215    0.5108    0.2509 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7492    1.5302    1.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6537    1.2625    2.0281 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8724    0.8112    2.1023 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8259   -0.3927    2.8457 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0112   -1.0467    2.9634 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5713   -1.6299    1.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0200   -0.2327    3.7153 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2799   -0.7772    4.9711 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6105    1.1878    3.9115 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8052    1.9343    4.0541 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8501    1.7830    2.7878 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7445    2.3285    1.8706 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1409   -0.0447   -0.6957 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4928   -1.3587   -0.3923 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7336    0.1032   -2.1451 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1096    1.3836   -2.6153 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3172   -0.1609   -2.4417 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0727   -1.4362   -2.9598 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2853   -0.7158   -2.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7818   -0.3853   -3.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3929   -2.2474   -2.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1658   -0.4223   -2.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1088   -1.2252   -2.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4902   -0.7440   -2.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9482    0.3611   -2.1103 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6627    1.3852   -2.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4971   -2.4847    3.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0980   -3.5804    3.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4307   -2.7838    2.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7045   -0.9178    4.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6925   -2.0424    5.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8676   -2.6127    3.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3654    0.6084    3.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5939   -0.9273    2.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9750    0.5364    3.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7677    1.0578    0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3313   -1.7742    0.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9760   -1.3848   -0.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3091   -2.3412   -0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6454   -1.8302   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6202   -1.4524    0.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2220    1.9045   -0.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4247    0.2485    1.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3069    1.9631    1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5234   -0.2319    0.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2114    1.4765    0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1359    2.1847   -1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5396    1.8813   -3.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8029    2.8489   -2.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2409    1.3776   -3.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2691    2.2354   -1.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9016    2.5341   -0.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1688    0.2015    0.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1193    1.3742    0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5804   -0.9409   -0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2807   -0.7269   -0.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6361   -0.3302    0.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9546    2.4894    0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8306    1.9456    1.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4128    0.5217    1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7833   -1.9504    3.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5699   -1.1267    1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8485   -2.7153    1.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9209   -1.5622    0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9995   -0.3172    3.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4212   -0.7606    5.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0640    1.3580    4.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4849    1.6665    3.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2730    2.6563    3.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0123    1.6947    1.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0670    0.5628   -0.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7895   -1.8564   -1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544   -0.6016   -2.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4813    1.6831   -3.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
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 56120  1  0
M  END


  Mrv0541 02011303062D          

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 10 14  1  0  0  0  0
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 12  7  1  0  0  0  0
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 33 35  1  0  0  0  0
 41 28  1  1  0  0  0
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 13 57  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0040653

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]12CCC3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C(=O)OCC1=C2C(=O)O[C@@H]1CC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C42H64O14/c1-19(2)9-11-23-21-17-52-38(50)42(8)22(28(21)35(49)54-23)10-12-26-40(6)15-14-27(39(4,5)25(40)13-16-41(26,42)7)56-37-34(48)32(46)30(44)24(55-37)18-51-36-33(47)31(45)29(43)20(3)53-36/h9,20,22-27,29-34,36-37,43-48H,10-18H2,1-8H3/t20-,22+,23+,24+,25?,26?,27-,29-,30+,31+,32-,33+,34+,36+,37-,40-,41+,42-/m0/s1

> <INCHI_KEY>
MRRXLUATSGZGMZ-BDLJIMIMSA-N

> <FORMULA>
C42H64O14

> <MOLECULAR_WEIGHT>
792.9492

> <EXACT_MASS>
792.429606756

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
86.85277029390468

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,7S,10R,14R,18R)-1,2,6,6,10-pentamethyl-18-(3-methylbut-2-en-1-yl)-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-17,21-dioxapentacyclo[12.8.0.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]docos-15(19)-ene-16,22-dione

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
3.1097156560000005

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.441863734934177

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.91636836705884

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121823516836606

> <JCHEM_POLAR_SURFACE_AREA>
210.89999999999995

> <JCHEM_REFRACTIVITY>
199.37000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,7S,10R,14R,18R)-1,2,6,6,10-pentamethyl-18-(3-methylbut-2-en-1-yl)-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-17,21-dioxapentacyclo[12.8.0.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]docos-15(19)-ene-16,22-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040653
     RDKit          3D
Mabioside C
120126  0  0  0  0  0  0  0  0999 V2000
   -8.4178   -2.6297    3.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6093   -1.4808    3.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3976   -1.7570    4.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9680   -0.2540    3.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1582    0.0684    2.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8306    0.8859    1.2466 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2503    2.0867    1.6879 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 01-FEB-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-FEB-13         0                                  
HETATM    1  C   UNK     0      -5.479 -19.760   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.813 -20.530   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.813 -22.070   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.479 -22.840   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.145 -22.070   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.145 -20.530   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.812 -19.760   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.812 -22.840   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.478 -22.070   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.478 -20.530   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.478 -17.450   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.812 -18.220   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.144 -18.220   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.144 -19.760   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.060 -20.720   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.561 -20.378   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.229 -18.990   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.922 -15.726   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.060 -17.260   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.561 -17.603   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.351 -16.281   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.338 -15.121   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.145 -18.990   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.478 -18.990   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.144 -21.300   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.568 -23.929   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.709 -24.174   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -8.146 -22.840   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.060 -22.260   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -0.400 -14.937   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.885 -16.143   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.771 -17.402   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.305 -17.264   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.192 -18.523   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.953 -15.867   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -10.814 -22.840   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0     -12.147 -23.610   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -12.147 -25.150   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -10.813 -25.920   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -9.480 -25.150   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -9.480 -23.610   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -8.146 -25.920   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -10.814 -27.460   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -13.481 -25.920   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -13.481 -22.840   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0     -16.148 -21.300   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0     -17.482 -20.530   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -18.816 -21.300   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -18.816 -22.840   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -17.482 -23.610   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -16.148 -22.840   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0     -14.815 -23.610   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0     -17.482 -25.150   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0     -20.149 -23.610   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0     -20.149 -20.530   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0     -17.482 -18.990   0.000  0.00  0.00           C+0
HETATM   57  H   UNK     0      -0.144 -16.680   0.000  0.00  0.00           H+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   28                                                  
CONECT    4    3    5   26   27                                             
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5   23                                             
CONECT    7    6   10   12                                                  
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   14    7   24                                             
CONECT   11   12   13                                                       
CONECT   12    7   11                                                       
CONECT   13   11   19   14   57                                             
CONECT   14   10   15   13   25                                             
CONECT   15   14   16   29                                                  
CONECT   16   15   17                                                       
CONECT   17   16   20                                                       
CONECT   18   19   22   30                                                  
CONECT   19   13   18   20                                                  
CONECT   20   17   21   19                                                  
CONECT   21   20   22   31                                                  
CONECT   22   21   18                                                       
CONECT   23    6                                                            
CONECT   24   10                                                            
CONECT   25   14                                                            
CONECT   26    4                                                            
CONECT   27    4                                                            
CONECT   28    3   41                                                       
CONECT   29   15                                                            
CONECT   30   18                                                            
CONECT   31   21   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   37   41                                                       
CONECT   37   36   38   45                                                  
CONECT   38   37   39   44                                                  
CONECT   39   38   40   43                                                  
CONECT   40   39   41   42                                                  
CONECT   41   28   40   36                                                  
CONECT   42   40                                                            
CONECT   43   39                                                            
CONECT   44   38                                                            
CONECT   45   37   52                                                       
CONECT   46   47   51                                                       
CONECT   47   46   48   56                                                  
CONECT   48   47   49   55                                                  
CONECT   49   48   50   54                                                  
CONECT   50   49   51   53                                                  
CONECT   51   50   46   52                                                  
CONECT   52   45   51                                                       
CONECT   53   50                                                            
CONECT   54   49                                                            
CONECT   55   48                                                            
CONECT   56   47                                                            
CONECT   57   13                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  126    0
END

COMPND    HMDB0040653
HETATM    1  C1  UNL     1      -8.418  -2.630   3.203  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.609  -1.481   3.639  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.398  -1.757   4.465  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.968  -0.254   3.295  1.00  0.00           C  
HETATM    5  C5  UNL     1      -9.158   0.068   2.475  1.00  0.00           C  
HETATM    6  C6  UNL     1      -8.831   0.886   1.247  1.00  0.00           C  
HETATM    7  O1  UNL     1      -8.250   2.087   1.688  1.00  0.00           O  
HETATM    8  C7  UNL     1      -6.984   2.194   1.195  1.00  0.00           C  
HETATM    9  O2  UNL     1      -6.246   3.197   1.442  1.00  0.00           O  
HETATM   10  C8  UNL     1      -6.672   1.003   0.381  1.00  0.00           C  
HETATM   11  C9  UNL     1      -7.769   0.274   0.446  1.00  0.00           C  
HETATM   12  C10 UNL     1      -7.927  -1.033  -0.234  1.00  0.00           C  
HETATM   13  O3  UNL     1      -7.519  -0.821  -1.572  1.00  0.00           O  
HETATM   14  C11 UNL     1      -6.248  -0.514  -2.021  1.00  0.00           C  
HETATM   15  O4  UNL     1      -6.171  -0.550  -3.273  1.00  0.00           O  
HETATM   16  C12 UNL     1      -5.076  -0.176  -1.186  1.00  0.00           C  
HETATM   17  C13 UNL     1      -4.637  -1.476  -0.550  1.00  0.00           C  
HETATM   18  C14 UNL     1      -5.367   0.913  -0.247  1.00  0.00           C  
HETATM   19  C15 UNL     1      -4.239   0.940   0.785  1.00  0.00           C  
HETATM   20  C16 UNL     1      -2.899   0.739   0.162  1.00  0.00           C  
HETATM   21  C17 UNL     1      -2.920   1.068  -1.312  1.00  0.00           C  
HETATM   22  C18 UNL     1      -1.529   1.006  -1.935  1.00  0.00           C  
HETATM   23  C19 UNL     1      -1.582   1.780  -3.231  1.00  0.00           C  
HETATM   24  C20 UNL     1      -0.488   1.691  -1.098  1.00  0.00           C  
HETATM   25  C21 UNL     1       0.355   0.736  -0.293  1.00  0.00           C  
HETATM   26  C22 UNL     1       1.130  -0.136  -1.238  1.00  0.00           C  
HETATM   27  O5  UNL     1       2.212   0.589  -1.709  1.00  0.00           O  
HETATM   28  C23 UNL     1       3.444   0.144  -1.262  1.00  0.00           C  
HETATM   29  O6  UNL     1       4.079   1.123  -0.503  1.00  0.00           O  
HETATM   30  C24 UNL     1       5.122   0.511   0.251  1.00  0.00           C  
HETATM   31  C25 UNL     1       5.749   1.530   1.163  1.00  0.00           C  
HETATM   32  O7  UNL     1       6.654   1.262   2.028  1.00  0.00           O  
HETATM   33  C26 UNL     1       7.872   0.811   2.102  1.00  0.00           C  
HETATM   34  O8  UNL     1       7.826  -0.393   2.846  1.00  0.00           O  
HETATM   35  C27 UNL     1       9.011  -1.047   2.963  1.00  0.00           C  
HETATM   36  C28 UNL     1       9.571  -1.630   1.689  1.00  0.00           C  
HETATM   37  C29 UNL     1      10.020  -0.233   3.715  1.00  0.00           C  
HETATM   38  O9  UNL     1      10.280  -0.777   4.971  1.00  0.00           O  
HETATM   39  C30 UNL     1       9.610   1.188   3.912  1.00  0.00           C  
HETATM   40  O10 UNL     1      10.805   1.934   4.054  1.00  0.00           O  
HETATM   41  C31 UNL     1       8.850   1.783   2.788  1.00  0.00           C  
HETATM   42  O11 UNL     1       9.744   2.328   1.871  1.00  0.00           O  
HETATM   43  C32 UNL     1       6.141  -0.045  -0.696  1.00  0.00           C  
HETATM   44  O12 UNL     1       6.493  -1.359  -0.392  1.00  0.00           O  
HETATM   45  C33 UNL     1       5.734   0.103  -2.145  1.00  0.00           C  
HETATM   46  O13 UNL     1       6.110   1.384  -2.615  1.00  0.00           O  
HETATM   47  C34 UNL     1       4.317  -0.161  -2.442  1.00  0.00           C  
HETATM   48  O14 UNL     1       4.073  -1.436  -2.960  1.00  0.00           O  
HETATM   49  C35 UNL     1       0.285  -0.716  -2.358  1.00  0.00           C  
HETATM   50  C36 UNL     1       0.782  -0.385  -3.709  1.00  0.00           C  
HETATM   51  C37 UNL     1       0.393  -2.247  -2.217  1.00  0.00           C  
HETATM   52  C38 UNL     1      -1.166  -0.422  -2.073  1.00  0.00           C  
HETATM   53  C39 UNL     1      -2.109  -1.225  -2.920  1.00  0.00           C  
HETATM   54  C40 UNL     1      -3.490  -0.744  -2.995  1.00  0.00           C  
HETATM   55  C41 UNL     1      -3.948   0.361  -2.110  1.00  0.00           C  
HETATM   56  C42 UNL     1      -4.663   1.385  -2.981  1.00  0.00           C  
HETATM   57  H1  UNL     1      -9.497  -2.485   3.508  1.00  0.00           H  
HETATM   58  H2  UNL     1      -8.098  -3.580   3.690  1.00  0.00           H  
HETATM   59  H3  UNL     1      -8.431  -2.784   2.117  1.00  0.00           H  
HETATM   60  H4  UNL     1      -5.704  -0.918   4.514  1.00  0.00           H  
HETATM   61  H5  UNL     1      -6.692  -2.042   5.495  1.00  0.00           H  
HETATM   62  H6  UNL     1      -5.868  -2.613   3.960  1.00  0.00           H  
HETATM   63  H7  UNL     1      -7.365   0.608   3.622  1.00  0.00           H  
HETATM   64  H8  UNL     1      -9.594  -0.927   2.160  1.00  0.00           H  
HETATM   65  H9  UNL     1      -9.975   0.536   3.068  1.00  0.00           H  
HETATM   66  H10 UNL     1      -9.768   1.058   0.670  1.00  0.00           H  
HETATM   67  H11 UNL     1      -7.331  -1.774   0.291  1.00  0.00           H  
HETATM   68  H12 UNL     1      -8.976  -1.385  -0.268  1.00  0.00           H  
HETATM   69  H13 UNL     1      -5.309  -2.341  -0.821  1.00  0.00           H  
HETATM   70  H14 UNL     1      -3.645  -1.830  -0.888  1.00  0.00           H  
HETATM   71  H15 UNL     1      -4.620  -1.452   0.555  1.00  0.00           H  
HETATM   72  H16 UNL     1      -5.222   1.904  -0.783  1.00  0.00           H  
HETATM   73  H17 UNL     1      -4.425   0.248   1.634  1.00  0.00           H  
HETATM   74  H18 UNL     1      -4.307   1.963   1.265  1.00  0.00           H  
HETATM   75  H19 UNL     1      -2.523  -0.232   0.443  1.00  0.00           H  
HETATM   76  H20 UNL     1      -2.211   1.476   0.650  1.00  0.00           H  
HETATM   77  H21 UNL     1      -3.136   2.185  -1.320  1.00  0.00           H  
HETATM   78  H22 UNL     1      -0.540   1.881  -3.655  1.00  0.00           H  
HETATM   79  H23 UNL     1      -1.803   2.849  -2.931  1.00  0.00           H  
HETATM   80  H24 UNL     1      -2.241   1.378  -3.983  1.00  0.00           H  
HETATM   81  H25 UNL     1       0.269   2.235  -1.748  1.00  0.00           H  
HETATM   82  H26 UNL     1      -0.902   2.534  -0.472  1.00  0.00           H  
HETATM   83  H27 UNL     1      -0.169   0.201   0.493  1.00  0.00           H  
HETATM   84  H28 UNL     1       1.119   1.374   0.232  1.00  0.00           H  
HETATM   85  H29 UNL     1       1.580  -0.941  -0.585  1.00  0.00           H  
HETATM   86  H30 UNL     1       3.281  -0.727  -0.601  1.00  0.00           H  
HETATM   87  H31 UNL     1       4.636  -0.330   0.771  1.00  0.00           H  
HETATM   88  H32 UNL     1       5.955   2.489   0.527  1.00  0.00           H  
HETATM   89  H33 UNL     1       4.831   1.946   1.743  1.00  0.00           H  
HETATM   90  H34 UNL     1       8.413   0.522   1.180  1.00  0.00           H  
HETATM   91  H35 UNL     1       8.783  -1.950   3.610  1.00  0.00           H  
HETATM   92  H36 UNL     1      10.570  -1.127   1.524  1.00  0.00           H  
HETATM   93  H37 UNL     1       9.849  -2.715   1.805  1.00  0.00           H  
HETATM   94  H38 UNL     1       8.921  -1.562   0.820  1.00  0.00           H  
HETATM   95  H39 UNL     1      11.000  -0.317   3.157  1.00  0.00           H  
HETATM   96  H40 UNL     1       9.421  -0.761   5.474  1.00  0.00           H  
HETATM   97  H41 UNL     1       9.064   1.358   4.871  1.00  0.00           H  
HETATM   98  H42 UNL     1      11.485   1.666   3.390  1.00  0.00           H  
HETATM   99  H43 UNL     1       8.273   2.656   3.203  1.00  0.00           H  
HETATM  100  H44 UNL     1      10.012   1.695   1.155  1.00  0.00           H  
HETATM  101  H45 UNL     1       7.067   0.563  -0.610  1.00  0.00           H  
HETATM  102  H46 UNL     1       6.789  -1.856  -1.186  1.00  0.00           H  
HETATM  103  H47 UNL     1       6.354  -0.602  -2.745  1.00  0.00           H  
HETATM  104  H48 UNL     1       5.481   1.683  -3.326  1.00  0.00           H  
HETATM  105  H49 UNL     1       3.961   0.543  -3.264  1.00  0.00           H  
HETATM  106  H50 UNL     1       4.037  -1.425  -3.949  1.00  0.00           H  
HETATM  107  H51 UNL     1       1.434   0.538  -3.752  1.00  0.00           H  
HETATM  108  H52 UNL     1       1.496  -1.185  -4.079  1.00  0.00           H  
HETATM  109  H53 UNL     1       0.044  -0.275  -4.500  1.00  0.00           H  
HETATM  110  H54 UNL     1       1.432  -2.495  -1.966  1.00  0.00           H  
HETATM  111  H55 UNL     1      -0.259  -2.597  -1.364  1.00  0.00           H  
HETATM  112  H56 UNL     1      -0.003  -2.705  -3.128  1.00  0.00           H  
HETATM  113  H57 UNL     1      -1.288  -0.855  -1.027  1.00  0.00           H  
HETATM  114  H58 UNL     1      -2.024  -2.304  -2.580  1.00  0.00           H  
HETATM  115  H59 UNL     1      -1.625  -1.288  -3.943  1.00  0.00           H  
HETATM  116  H60 UNL     1      -3.715  -0.508  -4.084  1.00  0.00           H  
HETATM  117  H61 UNL     1      -4.162  -1.648  -2.840  1.00  0.00           H  
HETATM  118  H62 UNL     1      -4.141   2.387  -2.937  1.00  0.00           H  
HETATM  119  H63 UNL     1      -4.684   1.070  -4.055  1.00  0.00           H  
HETATM  120  H64 UNL     1      -5.687   1.614  -2.704  1.00  0.00           H  
CONECT    1    2   57   58   59
CONECT    2    3    4    4
CONECT    3   60   61   62
CONECT    4    5   63
CONECT    5    6   64   65
CONECT    6    7   11   66
CONECT    7    8
CONECT    8    9    9   10
CONECT   10   11   11   18
CONECT   11   12
CONECT   12   13   67   68
CONECT   13   14
CONECT   14   15   15   16
CONECT   16   17   18   55
CONECT   17   69   70   71
CONECT   18   19   72
CONECT   19   20   73   74
CONECT   20   21   75   76
CONECT   21   22   55   77
CONECT   22   23   24   52
CONECT   23   78   79   80
CONECT   24   25   81   82
CONECT   25   26   83   84
CONECT   26   27   49   85
CONECT   27   28
CONECT   28   29   47   86
CONECT   29   30
CONECT   30   31   43   87
CONECT   31   32   88   89
CONECT   32   33
CONECT   33   34   41   90
CONECT   34   35
CONECT   35   36   37   91
CONECT   36   92   93   94
CONECT   37   38   39   95
CONECT   38   96
CONECT   39   40   41   97
CONECT   40   98
CONECT   41   42   99
CONECT   42  100
CONECT   43   44   45  101
CONECT   44  102
CONECT   45   46   47  103
CONECT   46  104
CONECT   47   48  105
CONECT   48  106
CONECT   49   50   51   52
CONECT   50  107  108  109
CONECT   51  110  111  112
CONECT   52   53  113
CONECT   53   54  114  115
CONECT   54   55  116  117
CONECT   55   56
CONECT   56  118  119  120
END

HMDB0040653
     RDKit          3D
Mabioside C
120126  0  0  0  0  0  0  0  0999 V2000
   -8.4178   -2.6297    3.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6093   -1.4808    3.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3976   -1.7570    4.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9680   -0.2540    3.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1582    0.0684    2.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8306    0.8859    1.2466 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2503    2.0867    1.6879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9838    2.1941    1.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2460    3.1972    1.4420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6717    1.0034    0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7688    0.2735    0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9269   -1.0332   -0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5191   -0.8214   -1.5719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2481   -0.5138   -2.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1711   -0.5501   -3.2731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0764   -0.1759   -1.1859 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6369   -1.4757   -0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3672    0.9130   -0.2465 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2392    0.9403    0.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8988    0.7386    0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9200    1.0683   -1.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5290    1.0064   -1.9354 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5815    1.7802   -3.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4881    1.6909   -1.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3546    0.7362   -0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1297   -0.1363   -1.2381 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2123    0.5893   -1.7087 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4442    0.1442   -1.2619 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0790    1.1232   -0.5031 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1215    0.5108    0.2509 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7492    1.5302    1.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6537    1.2625    2.0281 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8724    0.8112    2.1023 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8259   -0.3927    2.8457 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0112   -1.0467    2.9634 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5713   -1.6299    1.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0200   -0.2327    3.7153 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2799   -0.7772    4.9711 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6105    1.1878    3.9115 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8052    1.9343    4.0541 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8501    1.7830    2.7878 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7445    2.3285    1.8706 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1409   -0.0447   -0.6957 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4928   -1.3587   -0.3923 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7336    0.1032   -2.1451 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1096    1.3836   -2.6153 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3172   -0.1609   -2.4417 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0727   -1.4362   -2.9598 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2853   -0.7158   -2.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7818   -0.3853   -3.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3929   -2.2474   -2.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1658   -0.4223   -2.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1088   -1.2252   -2.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4902   -0.7440   -2.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9482    0.3611   -2.1103 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6627    1.3852   -2.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4971   -2.4847    3.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0980   -3.5804    3.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4307   -2.7838    2.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7045   -0.9178    4.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6925   -2.0424    5.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8676   -2.6127    3.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3654    0.6084    3.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5939   -0.9273    2.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9750    0.5364    3.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7677    1.0578    0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3313   -1.7742    0.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9760   -1.3848   -0.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3091   -2.3412   -0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6454   -1.8302   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6202   -1.4524    0.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2220    1.9045   -0.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4247    0.2485    1.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3069    1.9631    1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5234   -0.2319    0.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2114    1.4765    0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1359    2.1847   -1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5396    1.8813   -3.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8029    2.8489   -2.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2409    1.3776   -3.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2691    2.2354   -1.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9016    2.5341   -0.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1688    0.2015    0.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1193    1.3742    0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5804   -0.9409   -0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2807   -0.7269   -0.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6361   -0.3302    0.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9546    2.4894    0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8306    1.9456    1.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4128    0.5217    1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7833   -1.9504    3.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5699   -1.1267    1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9995   -0.3172    3.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4212   -0.7606    5.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0640    1.3580    4.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4849    1.6665    3.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2730    2.6563    3.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0123    1.6947    1.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0670    0.5628   -0.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7895   -1.8564   -1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544   -0.6016   -2.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4813    1.6831   -3.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9613    0.5426   -3.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0370   -1.4248   -3.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4344    0.5376   -3.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4964   -1.1846   -4.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0444   -0.2751   -4.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4317   -2.4954   -1.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2588   -2.5966   -1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0025   -2.7050   -3.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2881   -0.8547   -1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0241   -2.3037   -2.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6255   -1.2876   -3.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7152   -0.5084   -4.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1621   -1.6477   -2.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1409    2.3866   -2.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6835    1.0703   -4.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6872    1.6142   -2.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₂H₆₄O₁₄

Average Molecular Weight

792.9492

Monoisotopic Molecular Weight

792.429606756

IUPAC Name

(1R,2R,7S,10R,14R,18R)-1,2,6,6,10-pentamethyl-18-(3-methylbut-2-en-1-yl)-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-17,21-dioxapentacyclo[12.8.0.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]docos-15(19)-ene-16,22-dione

Traditional Name

CAS Registry Number

156980-54-0

SMILES

[H][C@]12CCC3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C(=O)OCC1=C2C(=O)O[C@@H]1CC=C(C)C

InChI Identifier

InChI=1S/C42H64O14/c1-19(2)9-11-23-21-17-52-38(50)42(8)22(28(21)35(49)54-23)10-12-26-40(6)15-14-27(39(4,5)25(40)13-16-41(26,42)7)56-37-34(48)32(46)30(44)24(55-37)18-51-36-33(47)31(45)29(43)20(3)53-36/h9,20,22-27,29-34,36-37,43-48H,10-18H2,1-8H3/t20-,22+,23+,24+,25?,26?,27-,29-,30+,31+,32-,33+,34+,36+,37-,40-,41+,42-/m0/s1

InChI Key

MRRXLUATSGZGMZ-BDLJIMIMSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Diterpene lactone
Diterpenoid
Disaccharide
Glycosyl compound
O-glycosyl compound
2-furanone
Dicarboxylic acid or derivatives
Oxane
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Secondary alcohol
Lactone
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0040653)
Cell membrane (HMDB: HMDB0040653)

Cellular substructure

Extracellular (HMDB: HMDB0040653)
Membrane (HMDB: HMDB0040653)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040653)

Source

Endogenous

Endogenous (HMDB: HMDB0040653)

Animal

Animal (HMDB: HMDB0040653)

Exogenous

Food

Food (HMDB: HMDB0040653)

Beverage

Beverages (FooDB: FOOD00870)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0040653)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0040653)

Cellular process

Cell signaling (HMDB: HMDB0040653)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0040653)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0040653)

Nutrient

Nutrient (HMDB: HMDB0040653)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040653)

Emulsifier (HMDB: HMDB0040653)

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	0.14 g/L	ALOGPS
logP	2.96	ALOGPS
logP	3.11	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	11.92	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	210.9 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	199.37 m³·mol⁻¹	ChemAxon
Polarizability	86.85 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]-	295.913	30932474
DeepCCS	[M+Na]+	269.926	30932474
AllCCS	[M+H]+	270.4	32859911
AllCCS	[M+H-H2O]+	270.3	32859911
AllCCS	[M+NH4]+	270.5	32859911
AllCCS	[M+Na]+	270.5	32859911
AllCCS	[M-H]-	242.6	32859911
AllCCS	[M+Na-2H]-	248.4	32859911
AllCCS	[M+HCOO]-	254.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mabioside C	[H][C@]12CCC3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C(=O)OCC1=C2C(=O)O[C@@H]1CC=C(C)C	3961.5	Standard polar	33892256
Mabioside C	[H][C@]12CCC3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C(=O)OCC1=C2C(=O)O[C@@H]1CC=C(C)C	5402.3	Standard non polar	33892256
Mabioside C	[H][C@]12CCC3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C(=O)OCC1=C2C(=O)O[C@@H]1CC=C(C)C	6007.3	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 - Mabioside C GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mabioside C GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mabioside C GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mabioside C GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mabioside C GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mabioside C GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-19	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 - Mabioside C 10V, Positive-QTOF	splash10-00n4-0000901700-4bf4dbb51a5d866e64da	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mabioside C 20V, Positive-QTOF	splash10-00kr-1101901000-8c22e96c4dac73cc9989	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mabioside C 40V, Positive-QTOF	splash10-05pc-3211900000-6d39beec3d98d380da2b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mabioside C 10V, Negative-QTOF	splash10-000w-2210601900-b9430e8fe27ea1c1acaa	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mabioside C 20V, Negative-QTOF	splash10-001s-2501900200-c43d988312ca6ac5ceef	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mabioside C 40V, Negative-QTOF	splash10-001r-1101900000-f3d42ba5824362801292	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mabioside C 10V, Positive-QTOF	splash10-014i-0000902300-f87b9b75e38f316d87a3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mabioside C 20V, Positive-QTOF	splash10-014s-0907603200-d41036fbe68d1d413eec	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mabioside C 40V, Positive-QTOF	splash10-014i-9627303000-6960b9adb3c7744911d5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mabioside C 10V, Negative-QTOF	splash10-0006-0000100900-07c81a20a76d8f84143f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mabioside C 20V, Negative-QTOF	splash10-000w-5210218900-ef83bf7e5a54d31667e4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mabioside C 40V, Negative-QTOF	splash10-052f-9000252200-50b9a5a6262213a7b361	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020448

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752887

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 Mabioside C (HMDB0040653)

MOL for HMDB0040653 (Mabioside C)

3D MOL for HMDB0040653 (Mabioside C)

3D SDF for HMDB0040653 (Mabioside C)

3D-SDF for HMDB0040653 (Mabioside C)

PDB for HMDB0040653 (Mabioside C)

3D PDB for HMDB0040653 (Mabioside C)

SMILES for HMDB0040653 (Mabioside C)

INCHI for HMDB0040653 (Mabioside C)

Structure for HMDB0040653 (Mabioside C)

3D Structure for HMDB0040653 (Mabioside C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra