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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:13:11 UTC

Update Date

2022-03-07 02:56:41 UTC

HMDB ID

HMDB0040655

Secondary Accession Numbers

HMDB40655

Metabolite Identification

Common Name

Mabioside D

Description

Mabioside D belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Mabioside D 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 05061312002D          

 56 62  0  0  0  0            999 V2000
   17.5444    1.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7004    2.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3793   -4.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2742   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3347   -2.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5094   -0.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9479   -0.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7435   -1.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2506    1.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1238    0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9355    0.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2225    0.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3689    1.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2312   -2.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0834   -1.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7964   -0.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9442   -1.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5155   -2.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7895    1.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3764   -3.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6514    0.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2284   -1.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5152   -1.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2254   -0.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0864   -1.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7033    0.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6605   -3.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2256   -1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6575   -2.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9385   -0.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3706   -1.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6545   -1.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4351    0.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0865   -2.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6574   -1.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4399   -0.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8022   -2.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5123   -1.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9413   -1.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6544   -0.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9177    1.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9224   -0.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9475   -3.5832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5097   -0.6832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9417   -1.9332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9357    0.1468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3677   -1.1032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3675   -0.6731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6976   -1.6939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2018    1.5038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4097   -0.9068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7995   -1.9232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0894   -3.1632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9444   -2.3281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3733   -2.3231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7061    0.0166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 16 15  1  0  0  0  0
 17 14  1  0  0  0  0
 19  1  1  0  0  0  0
 19  2  1  0  0  0  0
 19 10  2  0  0  0  0
 20  3  1  0  0  0  0
 21 11  1  0  0  0  0
 22 18  1  0  0  0  0
 23 14  1  0  0  0  0
 24 12  1  0  0  0  0
 25 15  1  0  0  0  0
 26 13  1  0  0  0  0
 27 20  1  0  0  0  0
 28 22  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 21  1  0  0  0  0
 34 31  1  0  0  0  0
 35 32  1  0  0  0  0
 37  4  1  0  0  0  0
 37  5  1  0  0  0  0
 37 23  1  0  0  0  0
 37 25  1  0  0  0  0
 38  6  1  0  0  0  0
 38 16  1  0  0  0  0
 38 23  1  0  0  0  0
 38 24  1  0  0  0  0
 39  7  1  0  0  0  0
 39 17  1  0  0  0  0
 39 24  1  0  0  0  0
 40  8  1  0  0  0  0
 40 21  1  0  0  0  0
 40 36  1  0  0  0  0
 40 39  1  0  0  0  0
 41  9  1  0  0  0  0
 41 26  1  0  0  0  0
 41 33  1  0  0  0  0
 42 33  1  0  0  0  0
 42 36  1  0  0  0  0
 43 27  1  0  0  0  0
 44 28  1  0  0  0  0
 45 29  1  0  0  0  0
 46 30  1  0  0  0  0
 47 31  1  0  0  0  0
 48 32  1  0  0  0  0
 49 36  1  0  0  0  0
 50 41  1  0  0  0  0
 51 42  1  0  0  0  0
 52 18  1  0  0  0  0
 52 34  1  0  0  0  0
 53 20  1  0  0  0  0
 53 34  1  0  0  0  0
 54 22  1  0  0  0  0
 54 35  1  0  0  0  0
 55 25  1  0  0  0  0
 55 35  1  0  0  0  0
 56 26  1  0  0  0  0
 56 42  1  0  0  0  0
M  END

HMDB0040655
     RDKit          3D
Mabioside D
126132  0  0  0  0  0  0  0  0999 V2000
  -11.6357    1.7259    0.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6609    2.7799    1.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1639    4.1641    1.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3560    2.5437    1.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7487    1.2180    1.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6559    1.1893    0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0723   -0.0985   -0.0389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1984    0.3019   -1.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9580    0.7035   -2.1278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4310    1.4728   -0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1380    0.9203   -0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3242    1.1045    1.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9814    0.4151    0.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6400   -0.0959   -0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2363   -0.6119   -0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4434   -0.0568   -1.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5816    0.0277    0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0227   -0.3536    0.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3207   -1.6845   -0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5163   -2.1636    0.4277 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5413   -2.1768   -0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4051   -1.1017   -0.2127 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5435   -1.5794    0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2035   -0.5434    1.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6320    0.5982    0.7160 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5808    0.8154   -0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0212    1.3200   -1.3455 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5405    2.5896   -1.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2467    2.7909   -0.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5135    3.6355   -0.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8256    4.8279   -0.6582 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0877    3.1647    0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1730    3.1575    1.5487 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    1.7878    0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4541    1.3159    1.2775 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4326   -2.3450   -0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4783   -2.9554    0.2113 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6483   -3.4470   -1.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7187   -3.3479   -2.5697 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206   -3.4723   -0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5682   -4.3043   -1.6649 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1744   -2.6336    0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5434   -3.9098   -0.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9976   -3.0693    1.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0881   -2.0934   -0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3051   -2.8138    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4647   -2.4512   -0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7047   -0.9824   -1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7446   -0.7380   -2.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0875   -0.5819   -0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4712   -1.4345    0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1880   -0.6858   -1.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7305   -1.9644   -1.5707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3870    1.9712    0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1864    1.8117    2.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7392    3.3108    0.3745 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6331    1.5416   -0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4904    0.7925    1.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6523    2.0802    0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8704    4.6210    2.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2320    4.2511    1.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6571    4.8001    0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7462    3.3932    1.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5591    0.5467    0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5362    0.7791    2.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9831    1.5440   -0.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3853    0.6575   -2.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4353    2.2444   -1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4797    1.3238   -1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8549    0.5572    1.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2447    2.1981    1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2390    1.2248    1.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8140   -0.3339    1.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6046    0.8396   -1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3585    0.4919   -1.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6504   -0.8538   -2.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2591    0.7213   -2.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5714    1.1307    0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1930   -0.1490    1.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6921    0.4290    0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180   -0.4713    1.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4971   -1.5318   -1.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0890   -1.8471   -1.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1020   -2.3849    1.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9873   -1.0575    1.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4409   -0.2565    2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1243   -0.0899   -0.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3424    2.8882   -2.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1402    3.9076   -0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1435    2.3436    0.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3545    2.5450   -1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3474    3.6845   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3262    5.5756   -1.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9716    3.8250    0.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6119    3.3108    2.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3251    1.9186   -0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4221    1.4331    1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8927   -1.7634   -1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0295   -2.2315    0.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0864   -4.4299   -0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2091   -2.5471   -2.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2450   -4.0342    0.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6532   -3.8229   -2.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9175   -3.6545   -1.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3554   -4.3782   -0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7086   -4.6434   -0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9850   -3.0594    2.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061312002D          

 56 62  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0040655

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OCC2OC(OC3CCC4(C)C(CCC5(C)C4CCC4C6C(C)(O)C(CC=C(C)C)OC6(O)C(O)C54C)C3(C)C)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C42H70O14/c1-19(2)10-13-26-41(9,50)33-21-11-12-24-38(6)16-15-25(37(4,5)23(38)14-17-39(24,7)40(21,8)36(49)42(33,51)56-26)55-35-32(48)30(46)28(44)22(54-35)18-52-34-31(47)29(45)27(43)20(3)53-34/h10,20-36,43-51H,11-18H2,1-9H3

> <INCHI_KEY>
ORJZPSXCNAQWIV-UHFFFAOYSA-N

> <FORMULA>
C42H70O14

> <MOLECULAR_WEIGHT>
798.9968

> <EXACT_MASS>
798.476556948

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
88.48550411125947

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,7,13,17,17-hexamethyl-6-(3-methylbut-2-en-1-yl)-16-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-3,4,7-triol

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
2.0840709449999997

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.933314084661982

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.789920565241138

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121823516836606

> <JCHEM_POLAR_SURFACE_AREA>
228.21999999999994

> <JCHEM_REFRACTIVITY>
200.81640000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,7,13,17,17-hexamethyl-6-(3-methylbut-2-en-1-yl)-16-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-3,4,7-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040655
     RDKit          3D
Mabioside D
126132  0  0  0  0  0  0  0  0999 V2000
  -11.6357    1.7259    0.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6609    2.7799    1.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1639    4.1641    1.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7487    1.2180    1.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0723   -0.0985   -0.0389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1984    0.3019   -1.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9580    0.7035   -2.1278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4310    1.4728   -0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1380    0.9203   -0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3242    1.1045    1.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9814    0.4151    0.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6400   -0.0959   -0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2363   -0.6119   -0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5816    0.0277    0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      32.750   2.147   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      31.174   4.300   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.308  -8.219   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.312  -5.510   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.291  -5.503   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.618  -0.472   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.303  -0.458   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      23.788  -2.759   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      26.601   3.451   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      30.098   1.859   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.280   1.077   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.949   0.302   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      28.689   2.481   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.965  -4.318   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.956  -2.022   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.287  -1.247   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.296  -3.543   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.296  -4.355   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      31.340   2.769   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.303  -6.679   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      23.616   0.312   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.626  -3.580   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      19.628  -3.552   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.954  -1.238   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.961  -3.562   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      27.446   1.571   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.966  -5.914   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.621  -2.040   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.961  -4.374   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.952  -1.266   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.292  -3.599   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.288  -2.031   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      25.079   0.793   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.628  -4.364   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.294  -3.571   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      25.088  -1.699   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.297  -4.327   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      19.623  -2.012   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      22.290  -2.003   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      23.622  -1.228   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      25.980   2.042   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      25.988  -0.450   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       3.635  -6.689   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      10.285  -1.275   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       3.625  -3.609   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      12.947   0.274   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       6.286  -2.059   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      15.619  -1.256   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      25.569  -3.162   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      24.643   2.807   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      26.898  -1.693   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       8.959  -3.590   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       7.634  -5.905   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      12.963  -4.346   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      15.630  -4.336   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      27.451   0.031   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   19                                                            
CONECT    3   20                                                            
CONECT    4   37                                                            
CONECT    5   37                                                            
CONECT    6   38                                                            
CONECT    7   39                                                            
CONECT    8   40                                                            
CONECT    9   41                                                            
CONECT   10   13   19                                                       
CONECT   11   12   21                                                       
CONECT   12   11   24                                                       
CONECT   13   10   26                                                       
CONECT   14   17   23                                                       
CONECT   15   16   25                                                       
CONECT   16   15   38                                                       
CONECT   17   14   39                                                       
CONECT   18   22   52                                                       
CONECT   19    1    2   10                                                  
CONECT   20    3   27   53                                                  
CONECT   21   11   33   40                                                  
CONECT   22   18   28   54                                                  
CONECT   23   14   37   38                                                  
CONECT   24   12   38   39                                                  
CONECT   25   15   37   55                                                  
CONECT   26   13   41   56                                                  
CONECT   27   20   29   43                                                  
CONECT   28   22   30   44                                                  
CONECT   29   27   31   45                                                  
CONECT   30   28   32   46                                                  
CONECT   31   29   34   47                                                  
CONECT   32   30   35   48                                                  
CONECT   33   21   41   42                                                  
CONECT   34   31   52   53                                                  
CONECT   35   32   54   55                                                  
CONECT   36   40   42   49                                                  
CONECT   37    4    5   23   25                                             
CONECT   38    6   16   23   24                                             
CONECT   39    7   17   24   40                                             
CONECT   40    8   21   36   39                                             
CONECT   41    9   26   33   50                                             
CONECT   42   33   36   51   56                                             
CONECT   43   27                                                            
CONECT   44   28                                                            
CONECT   45   29                                                            
CONECT   46   30                                                            
CONECT   47   31                                                            
CONECT   48   32                                                            
CONECT   49   36                                                            
CONECT   50   41                                                            
CONECT   51   42                                                            
CONECT   52   18   34                                                       
CONECT   53   20   34                                                       
CONECT   54   22   35                                                       
CONECT   55   25   35                                                       
CONECT   56   26   42                                                       
MASTER        0    0    0    0    0    0    0    0   56    0  124    0
END

COMPND    HMDB0040655
HETATM    1  C1  UNL     1     -11.636   1.726   0.720  1.00  0.00           C  
HETATM    2  C2  UNL     1     -10.661   2.780   1.098  1.00  0.00           C  
HETATM    3  C3  UNL     1     -11.164   4.164   1.273  1.00  0.00           C  
HETATM    4  C4  UNL     1      -9.356   2.544   1.285  1.00  0.00           C  
HETATM    5  C5  UNL     1      -8.749   1.218   1.137  1.00  0.00           C  
HETATM    6  C6  UNL     1      -7.656   1.189   0.173  1.00  0.00           C  
HETATM    7  O1  UNL     1      -7.072  -0.099  -0.039  1.00  0.00           O  
HETATM    8  C7  UNL     1      -6.198   0.302  -1.041  1.00  0.00           C  
HETATM    9  O2  UNL     1      -6.958   0.704  -2.128  1.00  0.00           O  
HETATM   10  C8  UNL     1      -5.431   1.473  -0.392  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.138   0.920  -0.201  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.324   1.104   1.023  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.981   0.415   0.920  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.640  -0.096  -0.442  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.236  -0.612  -0.526  1.00  0.00           C  
HETATM   16  C14 UNL     1       0.443  -0.057  -1.799  1.00  0.00           C  
HETATM   17  C15 UNL     1       0.582   0.028   0.600  1.00  0.00           C  
HETATM   18  C16 UNL     1       2.023  -0.354   0.589  1.00  0.00           C  
HETATM   19  C17 UNL     1       2.321  -1.685  -0.100  1.00  0.00           C  
HETATM   20  O3  UNL     1       3.516  -2.164   0.428  1.00  0.00           O  
HETATM   21  C18 UNL     1       4.541  -2.177  -0.539  1.00  0.00           C  
HETATM   22  O4  UNL     1       5.405  -1.102  -0.213  1.00  0.00           O  
HETATM   23  C19 UNL     1       6.544  -1.579   0.427  1.00  0.00           C  
HETATM   24  C20 UNL     1       7.203  -0.543   1.228  1.00  0.00           C  
HETATM   25  O5  UNL     1       7.632   0.598   0.716  1.00  0.00           O  
HETATM   26  C21 UNL     1       8.581   0.815  -0.168  1.00  0.00           C  
HETATM   27  O6  UNL     1       8.021   1.320  -1.346  1.00  0.00           O  
HETATM   28  C22 UNL     1       7.541   2.590  -1.277  1.00  0.00           C  
HETATM   29  C23 UNL     1       6.247   2.791  -0.566  1.00  0.00           C  
HETATM   30  C24 UNL     1       8.514   3.635  -0.786  1.00  0.00           C  
HETATM   31  O7  UNL     1       7.826   4.828  -0.658  1.00  0.00           O  
HETATM   32  C25 UNL     1       9.088   3.165   0.527  1.00  0.00           C  
HETATM   33  O8  UNL     1       8.173   3.158   1.549  1.00  0.00           O  
HETATM   34  C26 UNL     1       9.674   1.788   0.261  1.00  0.00           C  
HETATM   35  O9  UNL     1      10.454   1.316   1.277  1.00  0.00           O  
HETATM   36  C27 UNL     1       7.433  -2.345  -0.476  1.00  0.00           C  
HETATM   37  O10 UNL     1       8.478  -2.955   0.211  1.00  0.00           O  
HETATM   38  C28 UNL     1       6.648  -3.447  -1.184  1.00  0.00           C  
HETATM   39  O11 UNL     1       6.719  -3.348  -2.570  1.00  0.00           O  
HETATM   40  C29 UNL     1       5.221  -3.472  -0.713  1.00  0.00           C  
HETATM   41  O12 UNL     1       4.568  -4.304  -1.665  1.00  0.00           O  
HETATM   42  C30 UNL     1       1.174  -2.634   0.076  1.00  0.00           C  
HETATM   43  C31 UNL     1       1.543  -3.910  -0.671  1.00  0.00           C  
HETATM   44  C32 UNL     1       0.998  -3.069   1.508  1.00  0.00           C  
HETATM   45  C33 UNL     1      -0.088  -2.093  -0.540  1.00  0.00           C  
HETATM   46  C34 UNL     1      -1.305  -2.814   0.006  1.00  0.00           C  
HETATM   47  C35 UNL     1      -2.465  -2.451  -0.855  1.00  0.00           C  
HETATM   48  C36 UNL     1      -2.705  -0.982  -1.032  1.00  0.00           C  
HETATM   49  C37 UNL     1      -2.745  -0.738  -2.528  1.00  0.00           C  
HETATM   50  C38 UNL     1      -4.087  -0.582  -0.496  1.00  0.00           C  
HETATM   51  C39 UNL     1      -4.471  -1.435   0.678  1.00  0.00           C  
HETATM   52  C40 UNL     1      -5.188  -0.686  -1.497  1.00  0.00           C  
HETATM   53  O13 UNL     1      -5.731  -1.964  -1.571  1.00  0.00           O  
HETATM   54  C41 UNL     1      -6.387   1.971   0.584  1.00  0.00           C  
HETATM   55  C42 UNL     1      -6.186   1.812   2.022  1.00  0.00           C  
HETATM   56  O14 UNL     1      -6.739   3.311   0.374  1.00  0.00           O  
HETATM   57  H1  UNL     1     -11.633   1.542  -0.376  1.00  0.00           H  
HETATM   58  H2  UNL     1     -11.490   0.793   1.303  1.00  0.00           H  
HETATM   59  H3  UNL     1     -12.652   2.080   0.980  1.00  0.00           H  
HETATM   60  H4  UNL     1     -10.870   4.621   2.236  1.00  0.00           H  
HETATM   61  H5  UNL     1     -12.232   4.251   1.083  1.00  0.00           H  
HETATM   62  H6  UNL     1     -10.657   4.800   0.489  1.00  0.00           H  
HETATM   63  H7  UNL     1      -8.746   3.393   1.549  1.00  0.00           H  
HETATM   64  H8  UNL     1      -9.559   0.547   0.722  1.00  0.00           H  
HETATM   65  H9  UNL     1      -8.536   0.779   2.132  1.00  0.00           H  
HETATM   66  H10 UNL     1      -7.983   1.544  -0.795  1.00  0.00           H  
HETATM   67  H11 UNL     1      -6.385   0.658  -2.922  1.00  0.00           H  
HETATM   68  H12 UNL     1      -5.435   2.244  -1.236  1.00  0.00           H  
HETATM   69  H13 UNL     1      -3.480   1.324  -1.044  1.00  0.00           H  
HETATM   70  H14 UNL     1      -3.855   0.557   1.855  1.00  0.00           H  
HETATM   71  H15 UNL     1      -3.245   2.198   1.214  1.00  0.00           H  
HETATM   72  H16 UNL     1      -1.239   1.225   1.174  1.00  0.00           H  
HETATM   73  H17 UNL     1      -1.814  -0.334   1.737  1.00  0.00           H  
HETATM   74  H18 UNL     1      -1.605   0.840  -1.085  1.00  0.00           H  
HETATM   75  H19 UNL     1       1.358   0.492  -1.606  1.00  0.00           H  
HETATM   76  H20 UNL     1       0.650  -0.854  -2.526  1.00  0.00           H  
HETATM   77  H21 UNL     1      -0.259   0.721  -2.232  1.00  0.00           H  
HETATM   78  H22 UNL     1       0.571   1.131   0.323  1.00  0.00           H  
HETATM   79  H23 UNL     1       0.193  -0.149   1.595  1.00  0.00           H  
HETATM   80  H24 UNL     1       2.692   0.429   0.138  1.00  0.00           H  
HETATM   81  H25 UNL     1       2.418  -0.471   1.638  1.00  0.00           H  
HETATM   82  H26 UNL     1       2.497  -1.532  -1.175  1.00  0.00           H  
HETATM   83  H27 UNL     1       4.089  -1.847  -1.490  1.00  0.00           H  
HETATM   84  H28 UNL     1       6.102  -2.385   1.135  1.00  0.00           H  
HETATM   85  H29 UNL     1       7.987  -1.058   1.902  1.00  0.00           H  
HETATM   86  H30 UNL     1       6.441  -0.257   2.045  1.00  0.00           H  
HETATM   87  H31 UNL     1       9.124  -0.090  -0.477  1.00  0.00           H  
HETATM   88  H32 UNL     1       7.342   2.888  -2.355  1.00  0.00           H  
HETATM   89  H33 UNL     1       6.140   3.908  -0.413  1.00  0.00           H  
HETATM   90  H34 UNL     1       6.144   2.344   0.416  1.00  0.00           H  
HETATM   91  H35 UNL     1       5.354   2.545  -1.215  1.00  0.00           H  
HETATM   92  H36 UNL     1       9.347   3.684  -1.506  1.00  0.00           H  
HETATM   93  H37 UNL     1       8.326   5.576  -1.027  1.00  0.00           H  
HETATM   94  H38 UNL     1       9.972   3.825   0.755  1.00  0.00           H  
HETATM   95  H39 UNL     1       8.612   3.311   2.412  1.00  0.00           H  
HETATM   96  H40 UNL     1      10.325   1.919  -0.644  1.00  0.00           H  
HETATM   97  H41 UNL     1      11.422   1.433   1.092  1.00  0.00           H  
HETATM   98  H42 UNL     1       7.893  -1.763  -1.311  1.00  0.00           H  
HETATM   99  H43 UNL     1       9.030  -2.231   0.602  1.00  0.00           H  
HETATM  100  H44 UNL     1       7.086  -4.430  -0.914  1.00  0.00           H  
HETATM  101  H45 UNL     1       6.209  -2.547  -2.841  1.00  0.00           H  
HETATM  102  H46 UNL     1       5.245  -4.034   0.273  1.00  0.00           H  
HETATM  103  H47 UNL     1       4.653  -3.823  -2.544  1.00  0.00           H  
HETATM  104  H48 UNL     1       1.917  -3.654  -1.659  1.00  0.00           H  
HETATM  105  H49 UNL     1       2.355  -4.378  -0.065  1.00  0.00           H  
HETATM  106  H50 UNL     1       0.709  -4.643  -0.684  1.00  0.00           H  
HETATM  107  H51 UNL     1       1.985  -3.059   2.013  1.00  0.00           H  
HETATM  108  H52 UNL     1       0.315  -2.482   2.106  1.00  0.00           H  
HETATM  109  H53 UNL     1       0.652  -4.142   1.577  1.00  0.00           H  
HETATM  110  H54 UNL     1      -0.064  -2.406  -1.611  1.00  0.00           H  
HETATM  111  H55 UNL     1      -1.423  -2.728   1.076  1.00  0.00           H  
HETATM  112  H56 UNL     1      -1.105  -3.912  -0.179  1.00  0.00           H  
HETATM  113  H57 UNL     1      -3.349  -3.008  -0.439  1.00  0.00           H  
HETATM  114  H58 UNL     1      -2.298  -2.990  -1.839  1.00  0.00           H  
HETATM  115  H59 UNL     1      -3.369  -1.525  -3.050  1.00  0.00           H  
HETATM  116  H60 UNL     1      -2.960   0.281  -2.811  1.00  0.00           H  
HETATM  117  H61 UNL     1      -1.713  -1.035  -2.892  1.00  0.00           H  
HETATM  118  H62 UNL     1      -3.609  -1.828   1.263  1.00  0.00           H  
HETATM  119  H63 UNL     1      -5.093  -2.296   0.276  1.00  0.00           H  
HETATM  120  H64 UNL     1      -5.127  -0.968   1.408  1.00  0.00           H  
HETATM  121  H65 UNL     1      -4.879  -0.310  -2.521  1.00  0.00           H  
HETATM  122  H66 UNL     1      -6.688  -1.892  -1.426  1.00  0.00           H  
HETATM  123  H67 UNL     1      -6.283   0.775   2.437  1.00  0.00           H  
HETATM  124  H68 UNL     1      -7.010   2.345   2.557  1.00  0.00           H  
HETATM  125  H69 UNL     1      -5.284   2.338   2.432  1.00  0.00           H  
HETATM  126  H70 UNL     1      -6.041   3.756  -0.195  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   54   66
CONECT    7    8
CONECT    8    9   10   52
CONECT    9   67
CONECT   10   11   54   68
CONECT   11   12   50   69
CONECT   12   13   70   71
CONECT   13   14   72   73
CONECT   14   15   48   74
CONECT   15   16   17   45
CONECT   16   75   76   77
CONECT   17   18   78   79
CONECT   18   19   80   81
CONECT   19   20   42   82
CONECT   20   21
CONECT   21   22   40   83
CONECT   22   23
CONECT   23   24   36   84
CONECT   24   25   85   86
CONECT   25   26
CONECT   26   27   34   87
CONECT   27   28
CONECT   28   29   30   88
CONECT   29   89   90   91
CONECT   30   31   32   92
CONECT   31   93
CONECT   32   33   34   94
CONECT   33   95
CONECT   34   35   96
CONECT   35   97
CONECT   36   37   38   98
CONECT   37   99
CONECT   38   39   40  100
CONECT   39  101
CONECT   40   41  102
CONECT   41  103
CONECT   42   43   44   45
CONECT   43  104  105  106
CONECT   44  107  108  109
CONECT   45   46  110
CONECT   46   47  111  112
CONECT   47   48  113  114
CONECT   48   49   50
CONECT   49  115  116  117
CONECT   50   51   52
CONECT   51  118  119  120
CONECT   52   53  121
CONECT   53  122
CONECT   54   55   56
CONECT   55  123  124  125
CONECT   56  126
END

HMDB0040655
     RDKit          3D
Mabioside D
126132  0  0  0  0  0  0  0  0999 V2000
  -11.6357    1.7259    0.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6609    2.7799    1.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1639    4.1641    1.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3560    2.5437    1.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7487    1.2180    1.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6559    1.1893    0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0723   -0.0985   -0.0389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1984    0.3019   -1.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9580    0.7035   -2.1278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4310    1.4728   -0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1380    0.9203   -0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3242    1.1045    1.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9814    0.4151    0.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6400   -0.0959   -0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2363   -0.6119   -0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4434   -0.0568   -1.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5816    0.0277    0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0227   -0.3536    0.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3207   -1.6845   -0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5163   -2.1636    0.4277 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5413   -2.1768   -0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4051   -1.1017   -0.2127 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5435   -1.5794    0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2035   -0.5434    1.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6320    0.5982    0.7160 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5808    0.8154   -0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0212    1.3200   -1.3455 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5405    2.5896   -1.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2467    2.7909   -0.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5135    3.6355   -0.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8256    4.8279   -0.6582 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0877    3.1647    0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1730    3.1575    1.5487 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    1.7878    0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4541    1.3159    1.2775 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4326   -2.3450   -0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4783   -2.9554    0.2113 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6483   -3.4470   -1.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7187   -3.3479   -2.5697 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206   -3.4723   -0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5682   -4.3043   -1.6649 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1744   -2.6336    0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5434   -3.9098   -0.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9976   -3.0693    1.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0881   -2.0934   -0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3051   -2.8138    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4647   -2.4512   -0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7047   -0.9824   -1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7446   -0.7380   -2.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0875   -0.5819   -0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4712   -1.4345    0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1880   -0.6858   -1.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7305   -1.9644   -1.5707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3870    1.9712    0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1864    1.8117    2.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7392    3.3108    0.3745 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6331    1.5416   -0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4904    0.7925    1.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6523    2.0802    0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8704    4.6210    2.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1053   -3.9117   -0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3486   -3.0077   -0.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2979   -2.9905   -1.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3695   -1.5245   -3.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9602    0.2814   -2.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7125   -1.0353   -2.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6092   -1.8281    1.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0928   -2.2957    0.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1266   -0.9683    1.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8787   -0.3104   -2.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6877   -1.8918   -1.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2831    0.7751    2.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0100    2.3452    2.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2841    2.3382    2.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0405    3.7558   -0.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₂H₇₀O₁₄

Average Molecular Weight

798.9968

Monoisotopic Molecular Weight

798.476556948

IUPAC Name

1,2,7,13,17,17-hexamethyl-6-(3-methylbut-2-en-1-yl)-16-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-3,4,7-triol

Traditional Name

CAS Registry Number

156980-55-1

SMILES

CC1OC(OCC2OC(OC3CCC4(C)C(CCC5(C)C4CCC4C6C(C)(O)C(CC=C(C)C)OC6(O)C(O)C54C)C3(C)C)C(O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C42H70O14/c1-19(2)10-13-26-41(9,50)33-21-11-12-24-38(6)16-15-25(37(4,5)23(38)14-17-39(24,7)40(21,8)36(49)42(33,51)56-26)55-35-32(48)30(46)28(44)22(54-35)18-52-34-31(47)29(45)27(43)20(3)53-34/h10,20-36,43-51H,11-18H2,1-9H3

InChI Key

ORJZPSXCNAQWIV-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
Steroidal glycoside
20-hydroxysteroid
15-hydroxysteroid
16-hydroxysteroid
Hydroxysteroid
Steroid
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Cyclic alcohol
Tetrahydrofuran
Tertiary alcohol
Hemiacetal
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Alcohol
Hydrocarbon derivative
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

Cell membrane (HMDB: HMDB0040655)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040655)

Source

Endogenous

Endogenous (HMDB: HMDB0040655)

Animal

Animal (HMDB: HMDB0040655)

Exogenous

Food

Food (HMDB: HMDB0040655)

Beverage

Beverages (FooDB: FOOD00870)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0040655)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0040655)

Cellular process

Cell signaling (HMDB: HMDB0040655)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0040655)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0040655)

Nutrient

Nutrient (HMDB: HMDB0040655)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040655)

Emulsifier (HMDB: HMDB0040655)

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	0.18 g/L	ALOGPS
logP	2.34	ALOGPS
logP	2.08	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	10.79	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	228.22 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	200.82 m³·mol⁻¹	ChemAxon
Polarizability	88.49 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+H]+	273.067	30932474
DeepCCS	[M-H]-	270.926	30932474
DeepCCS	[M-2H]-	304.167	30932474
DeepCCS	[M+Na]+	278.808	30932474
AllCCS	[M+H]+	273.3	32859911
AllCCS	[M+H-H2O]+	273.2	32859911
AllCCS	[M+NH4]+	273.3	32859911
AllCCS	[M+Na]+	273.3	32859911
AllCCS	[M-H]-	243.4	32859911
AllCCS	[M+Na-2H]-	249.6	32859911
AllCCS	[M+HCOO]-	256.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mabioside D	CC1OC(OCC2OC(OC3CCC4(C)C(CCC5(C)C4CCC4C6C(C)(O)C(CC=C(C)C)OC6(O)C(O)C54C)C3(C)C)C(O)C(O)C2O)C(O)C(O)C1O	3677.4	Standard polar	33892256
Mabioside D	CC1OC(OCC2OC(OC3CCC4(C)C(CCC5(C)C4CCC4C6C(C)(O)C(CC=C(C)C)OC6(O)C(O)C54C)C3(C)C)C(O)C(O)C2O)C(O)C(O)C1O	4655.6	Standard non polar	33892256
Mabioside D	CC1OC(OCC2OC(OC3CCC4(C)C(CCC5(C)C4CCC4C6C(C)(O)C(CC=C(C)C)OC6(O)C(O)C54C)C3(C)C)C(O)C(O)C2O)C(O)C(O)C1O	5741.3	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 D GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mabioside D GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mabioside D GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mabioside D GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mabioside D GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mabioside D GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mabioside D GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mabioside D GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mabioside D GC-MS (TMS_1_9) - 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 D 10V, Positive-QTOF	splash10-007p-1000901600-f17a6db507cd84943f65	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mabioside D 20V, Positive-QTOF	splash10-006x-4210901000-0a77a6d64fcad3595023	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mabioside D 40V, Positive-QTOF	splash10-004i-9210400000-67a7bc3690de61864e18	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mabioside D 10V, Negative-QTOF	splash10-000b-7411703900-90d38adcb7aaad0aa253	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mabioside D 20V, Negative-QTOF	splash10-000j-2501900200-6d5e4c7be2417ff72916	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mabioside D 40V, Negative-QTOF	splash10-01p9-3208900000-cbb3e90576cd83896ae7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mabioside D 10V, Negative-QTOF	splash10-0002-0000101900-a38d6ae6dc8267c6b0f7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mabioside D 20V, Negative-QTOF	splash10-0f6y-8110006900-415943f185496dd954fb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mabioside D 40V, Negative-QTOF	splash10-0a4i-9100142100-dc58da851cac5917dc74	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mabioside D 10V, Positive-QTOF	splash10-0fdk-0000607900-c54885befcb7594c8807	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mabioside D 20V, Positive-QTOF	splash10-0fla-0807717900-b0497e48a8c9dfbbb2eb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mabioside D 40V, Positive-QTOF	splash10-00dl-8509121100-ab11e4a13e25d1a4aa85	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020450

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

131752889

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 ]
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Showing metabocard for Mabioside D (HMDB0040655)

MOL for HMDB0040655 (Mabioside D)

3D MOL for HMDB0040655 (Mabioside D)

3D SDF for HMDB0040655 (Mabioside D)

3D-SDF for HMDB0040655 (Mabioside D)

PDB for HMDB0040655 (Mabioside D)

3D PDB for HMDB0040655 (Mabioside D)

SMILES for HMDB0040655 (Mabioside D)

INCHI for HMDB0040655 (Mabioside D)

Structure for HMDB0040655 (Mabioside D)

3D Structure for HMDB0040655 (Mabioside D)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra