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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:58:50 UTC

Update Date

2022-03-07 02:54:01 UTC

HMDB ID

HMDB0034187

Secondary Accession Numbers

HMDB34187

Metabolite Identification

Common Name

Melongoside N

Description

Melongoside N belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Melongoside N 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 02241209182D          

 64 71  0  0  0  0            999 V2000
    1.4290    2.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6571    1.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1485    0.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6104    0.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018   -0.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3279   -0.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4006   -0.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1003   -0.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715    0.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3429    1.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    0.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4708    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4295   -1.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1581   -1.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8578   -1.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5849   -1.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2847   -1.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2558   -0.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5286   -0.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8289   -0.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8001    0.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4035    0.3409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    1.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2490    1.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7575    1.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5726    1.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8819    0.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6331    1.9657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0813    2.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8978    2.1211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4051    2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2230    2.6558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7303    3.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5468    3.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0540    3.8421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2792    3.6510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0971    3.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6045    4.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    4.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9282    4.7205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2952    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0118   -1.7527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7115   -1.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6841   -0.4921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3823   -0.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3548    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0546    1.2069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5267   -4.1761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2264   -3.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9563   -4.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9838   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0540   -2.8152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3255   -2.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6258   -2.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8958   -2.4770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1975   -2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4690   -2.5280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4415   -1.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1398   -1.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1109   -0.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8106   -0.0041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6546   -3.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3832   -4.0758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8683   -1.6536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 37  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 39  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 41  1  0  0  0  0
 39 40  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 58  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 60  1  0  0  0  0
 46 47  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 56  1  0  0  0  0
 50 51  1  0  0  0  0
 50 62  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 62  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 64  1  0  0  0  0
 60 61  1  0  0  0  0
 62 63  1  0  0  0  0
M  END

HMDB0034187
     RDKit          3D
Melongoside N
140147  0  0  0  0  0  0  0  0999 V2000
    7.9719   -1.1429   -3.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3467   -1.9793   -2.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3256   -2.5239   -1.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4409   -1.7070   -0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4705   -0.8032   -0.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0179    0.1980   -1.7012 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6978   -0.1248    0.0449 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8355    0.5908   -0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6387    1.1465    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5101    0.6072   -0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1456    0.7480   -0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1577    2.1979   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2436    2.6448   -0.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5471    1.8494   -0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3317    2.4592    0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0900    1.4552    1.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0019    0.7048    0.3924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2845    0.7821    0.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0807    1.3769   -0.0814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1028    0.7612   -1.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3170    1.2369   -2.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2857    2.5947   -2.3097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0172   -0.7121   -1.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2398   -1.2081   -1.8240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8014   -1.4060   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6901   -2.4846    0.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9197   -0.5414    1.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2713   -0.4267    1.5025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6381   -0.8351    2.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2913    0.2854    3.3454 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1691    0.8035    2.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7650    2.0904    2.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7951    3.0437    3.1787 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2935   -0.1111    2.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9305    0.4785    0.9154 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7672   -1.4683    1.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8058   -2.3663    1.6507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7220   -1.8876    2.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4115   -2.0136    3.8700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0303    0.4868    1.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109   -0.3443    0.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2685    0.3936   -0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0590   -0.1911   -1.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8175    0.1103   -1.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638   -1.3280   -1.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9142   -1.4107   -1.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9650   -0.8434   -0.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0504   -1.5097    0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2593   -0.5394   -1.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3475   -1.4898   -1.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1278   -2.9024   -1.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4146   -1.2208   -1.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9360   -0.0191   -0.7712 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8998    0.6290   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3494    0.8347    1.2447 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2747    1.2834    2.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5965    0.0968    3.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1179   -0.9524    2.3319 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5551    1.7620    1.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5060    0.7209    1.4892 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4139    2.4952    0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5524    2.2240   -0.5222 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2285    2.0011   -0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1572    2.8488   -0.2440 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9742   -1.3384   -3.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6517   -1.4736   -4.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2291   -0.0717   -3.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9025   -2.8856   -2.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9302   -3.2667   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7364   -3.3004   -1.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1400   -1.0114    0.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9989   -2.2970    0.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5284    0.2756   -2.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3145    1.3715   -1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7164    2.2386   -0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6870    0.8488    1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184    1.0769   -1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0677    0.2898    0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5011    2.3994    0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7636    2.8429   -0.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5124    3.7018   -0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8947    2.5876   -2.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1068    2.1046   -1.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7214    3.0347    1.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0193    3.2342   -0.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5878    1.9680    1.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2250    1.4519    1.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2258    1.1583   -1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3546    0.7264   -3.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2420    0.9079   -1.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1643    2.8526   -2.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2624   -1.0997   -2.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2166   -1.2963   -2.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7885   -1.9025   -0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4493   -3.2564   -0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241209182D          

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M  END
> <DATABASE_ID>
HMDB0034187

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC1(O)OC2CC3C4CCC5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C45H76O19/c1-19(18-58-40-37(55)34(52)31(49)27(15-46)60-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)59-42-39(36(54)33(51)29(17-48)62-42)63-41-38(56)35(53)32(50)28(16-47)61-41/h19-42,46-57H,5-18H2,1-4H3

> <INCHI_KEY>
SORUXVRKWOHYEO-UHFFFAOYSA-N

> <FORMULA>
C45H76O19

> <MOLECULAR_WEIGHT>
921.0735

> <EXACT_MASS>
920.49808025

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
98.53295452759944

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4,5-dihydroxy-2-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.49

> <JCHEM_LOGP>
-1.1413255739999955

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.043803165956733

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.557459716650856

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775957536517

> <JCHEM_POLAR_SURFACE_AREA>
307.36999999999995

> <JCHEM_REFRACTIVITY>
220.16590000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4,5-dihydroxy-2-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034187
     RDKit          3D
Melongoside N
140147  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       2.667   4.180   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.093   2.702   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.144   1.488   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.006   0.213   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.057  -1.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.612  -0.472   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.748  -1.196   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.054  -0.380   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.000   1.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.640   1.881   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.666   1.065   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.879   2.586   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.802  -2.735   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.162  -3.459   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.468  -2.643   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.825  -3.366   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.131  -2.551   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.077  -1.011   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.720  -0.287   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.414  -1.104   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.360   0.436   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.487   0.636   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.538   2.176   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.065   1.963   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.014   3.174   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.536   2.958   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.113   1.534   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.915   3.669   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       9.485   4.172   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      11.009   3.959   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      11.956   5.173   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      13.483   4.957   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      14.430   6.171   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.954   5.958   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      16.901   7.172   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       9.855   6.815   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      11.381   6.600   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.328   7.813   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.853   7.598   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      14.799   8.812   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      11.751   9.240   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -7.489  -3.272   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -8.795  -2.456   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -8.744  -0.919   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -10.047  -0.103   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -9.996   1.437   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0     -11.302   2.253   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0     -10.317  -7.795   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0     -11.623  -6.979   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -12.985  -7.703   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0     -13.036  -9.240   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0     -16.901  -5.255   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0     -15.541  -4.531   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -14.235  -5.347   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0     -12.872  -4.624   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0     -11.569  -5.440   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0     -10.209  -4.719   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0     -10.157  -3.179   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -11.461  -2.363   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -11.407  -0.824   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0     -12.713  -0.008   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0     -14.289  -6.887   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0     -15.649  -7.608   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0     -12.821  -3.087   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   23                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5   22                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8   13                                                  
CONECT    8    7    9   20                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11    3    6   10   12                                             
CONECT   12   11                                                            
CONECT   13    7   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   42                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20    8   15   19   21                                             
CONECT   21   20                                                            
CONECT   22    4   23                                                       
CONECT   23    2   22   24   28                                             
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26                                                            
CONECT   28   23                                                            
CONECT   29   26   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   37                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   39                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   37                                                            
CONECT   37   31   36   38                                                  
CONECT   38   37   39   41                                                  
CONECT   39   33   38   40                                                  
CONECT   40   39                                                            
CONECT   41   38                                                            
CONECT   42   17   43                                                       
CONECT   43   42   44   58                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   60                                                  
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48   49                                                            
CONECT   49   48   50   56                                                  
CONECT   50   49   51   62                                                  
CONECT   51   50                                                            
CONECT   52   53                                                            
CONECT   53   52   54                                                       
CONECT   54   53   55   62                                                  
CONECT   55   54   56                                                       
CONECT   56   49   55   57                                                  
CONECT   57   56   58                                                       
CONECT   58   43   57   59                                                  
CONECT   59   58   60   64                                                  
CONECT   60   45   59   61                                                  
CONECT   61   60                                                            
CONECT   62   50   54   63                                                  
CONECT   63   62                                                            
CONECT   64   59                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  142    0
END

COMPND    HMDB0259103
HETATM    1  C1  UNL     1       7.169  -0.956   0.828  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.526   0.363   1.394  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.514   1.380   1.662  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.674   2.003   0.629  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.782   1.202  -0.135  1.00  0.00           C  
HETATM    6  O1  UNL     1       5.379   0.229  -0.894  1.00  0.00           O  
HETATM    7  O2  UNL     1       3.935   1.903  -1.022  1.00  0.00           O  
HETATM    8  C6  UNL     1       3.210   0.855  -1.588  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.768   1.288  -1.888  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.934   0.552  -0.888  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.487   0.289  -1.370  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.241   1.540  -1.102  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.687   1.470  -0.866  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.944   0.336   0.137  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.387   0.355   0.465  1.00  0.00           C  
HETATM   16  C14 UNL     1      -4.917  -0.850   1.169  1.00  0.00           C  
HETATM   17  O3  UNL     1      -5.985  -1.444   0.534  1.00  0.00           O  
HETATM   18  C15 UNL     1      -7.059  -1.559   1.408  1.00  0.00           C  
HETATM   19  O4  UNL     1      -7.345  -2.912   1.675  1.00  0.00           O  
HETATM   20  C16 UNL     1      -7.529  -3.604   0.467  1.00  0.00           C  
HETATM   21  C17 UNL     1      -7.654  -5.084   0.805  1.00  0.00           C  
HETATM   22  O5  UNL     1      -8.730  -5.318   1.646  1.00  0.00           O  
HETATM   23  C18 UNL     1      -8.834  -3.142  -0.115  1.00  0.00           C  
HETATM   24  O6  UNL     1      -8.674  -2.970  -1.488  1.00  0.00           O  
HETATM   25  C19 UNL     1      -9.383  -1.929   0.562  1.00  0.00           C  
HETATM   26  O7  UNL     1     -10.147  -2.311   1.664  1.00  0.00           O  
HETATM   27  C20 UNL     1      -8.321  -0.914   0.954  1.00  0.00           C  
HETATM   28  O8  UNL     1      -8.145  -0.079  -0.133  1.00  0.00           O  
HETATM   29  C21 UNL     1      -8.648   1.185   0.145  1.00  0.00           C  
HETATM   30  O9  UNL     1      -9.687   1.448  -0.752  1.00  0.00           O  
HETATM   31  C22 UNL     1     -10.450   2.463  -0.176  1.00  0.00           C  
HETATM   32  C23 UNL     1     -11.340   3.072  -1.243  1.00  0.00           C  
HETATM   33  O10 UNL     1     -12.157   2.055  -1.735  1.00  0.00           O  
HETATM   34  C24 UNL     1      -9.634   3.505   0.529  1.00  0.00           C  
HETATM   35  O11 UNL     1     -10.197   4.767   0.228  1.00  0.00           O  
HETATM   36  C25 UNL     1      -8.203   3.568   0.101  1.00  0.00           C  
HETATM   37  O12 UNL     1      -7.472   4.250   1.071  1.00  0.00           O  
HETATM   38  C26 UNL     1      -7.574   2.198  -0.057  1.00  0.00           C  
HETATM   39  O13 UNL     1      -7.126   2.090  -1.388  1.00  0.00           O  
HETATM   40  C27 UNL     1      -3.770  -1.837   1.348  1.00  0.00           C  
HETATM   41  C28 UNL     1      -3.191  -2.081  -0.029  1.00  0.00           C  
HETATM   42  C29 UNL     1      -2.548  -0.907  -0.627  1.00  0.00           C  
HETATM   43  C30 UNL     1      -3.109  -0.720  -2.048  1.00  0.00           C  
HETATM   44  C31 UNL     1      -1.046  -0.979  -0.809  1.00  0.00           C  
HETATM   45  C32 UNL     1      -0.386  -1.459   0.443  1.00  0.00           C  
HETATM   46  C33 UNL     1       1.088  -1.377   0.503  1.00  0.00           C  
HETATM   47  C34 UNL     1       1.738  -0.672  -0.620  1.00  0.00           C  
HETATM   48  C35 UNL     1       1.730  -1.631  -1.826  1.00  0.00           C  
HETATM   49  C36 UNL     1       3.091  -0.194  -0.480  1.00  0.00           C  
HETATM   50  C37 UNL     1       3.657   0.485   0.657  1.00  0.00           C  
HETATM   51  C38 UNL     1       2.935   1.574   1.352  1.00  0.00           C  
HETATM   52  C39 UNL     1       8.715   0.914   0.590  1.00  0.00           C  
HETATM   53  O14 UNL     1       9.749  -0.003   0.742  1.00  0.00           O  
HETATM   54  C40 UNL     1      10.852   0.443   0.041  1.00  0.00           C  
HETATM   55  O15 UNL     1      11.878   0.754   0.934  1.00  0.00           O  
HETATM   56  C41 UNL     1      12.882  -0.180   0.988  1.00  0.00           C  
HETATM   57  C42 UNL     1      13.867   0.319   2.055  1.00  0.00           C  
HETATM   58  O16 UNL     1      14.319   1.578   1.610  1.00  0.00           O  
HETATM   59  C43 UNL     1      13.640  -0.356  -0.287  1.00  0.00           C  
HETATM   60  O17 UNL     1      14.048  -1.697  -0.409  1.00  0.00           O  
HETATM   61  C44 UNL     1      12.712  -0.073  -1.448  1.00  0.00           C  
HETATM   62  O18 UNL     1      13.168  -0.784  -2.556  1.00  0.00           O  
HETATM   63  C45 UNL     1      11.319  -0.512  -1.033  1.00  0.00           C  
HETATM   64  O19 UNL     1      11.295  -1.833  -0.609  1.00  0.00           O  
HETATM   65  H1  UNL     1       7.489  -1.133  -0.226  1.00  0.00           H  
HETATM   66  H2  UNL     1       7.826  -1.746   1.373  1.00  0.00           H  
HETATM   67  H3  UNL     1       6.155  -1.333   1.070  1.00  0.00           H  
HETATM   68  H4  UNL     1       8.022   0.137   2.409  1.00  0.00           H  
HETATM   69  H5  UNL     1       6.998   2.202   2.331  1.00  0.00           H  
HETATM   70  H6  UNL     1       5.827   0.911   2.476  1.00  0.00           H  
HETATM   71  H7  UNL     1       5.242   2.940   1.095  1.00  0.00           H  
HETATM   72  H8  UNL     1       6.390   2.494  -0.135  1.00  0.00           H  
HETATM   73  H9  UNL     1       5.693   0.546  -1.778  1.00  0.00           H  
HETATM   74  H10 UNL     1       3.700   0.465  -2.488  1.00  0.00           H  
HETATM   75  H11 UNL     1       1.492   0.944  -2.913  1.00  0.00           H  
HETATM   76  H12 UNL     1       1.656   2.371  -1.846  1.00  0.00           H  
HETATM   77  H13 UNL     1       0.803   1.081   0.078  1.00  0.00           H  
HETATM   78  H14 UNL     1      -0.391   0.207  -2.490  1.00  0.00           H  
HETATM   79  H15 UNL     1      -0.788   2.056  -0.201  1.00  0.00           H  
HETATM   80  H16 UNL     1      -1.038   2.283  -1.930  1.00  0.00           H  
HETATM   81  H17 UNL     1      -3.003   2.398  -0.309  1.00  0.00           H  
HETATM   82  H18 UNL     1      -3.337   1.419  -1.738  1.00  0.00           H  
HETATM   83  H19 UNL     1      -2.319   0.532   1.018  1.00  0.00           H  
HETATM   84  H20 UNL     1      -4.539   1.233   1.163  1.00  0.00           H  
HETATM   85  H21 UNL     1      -5.035   0.611  -0.425  1.00  0.00           H  
HETATM   86  H22 UNL     1      -5.243  -0.618   2.226  1.00  0.00           H  
HETATM   87  H23 UNL     1      -6.822  -1.138   2.429  1.00  0.00           H  
HETATM   88  H24 UNL     1      -6.716  -3.443  -0.250  1.00  0.00           H  
HETATM   89  H25 UNL     1      -7.817  -5.687  -0.109  1.00  0.00           H  
HETATM   90  H26 UNL     1      -6.738  -5.482   1.288  1.00  0.00           H  
HETATM   91  H27 UNL     1      -8.641  -6.253   1.977  1.00  0.00           H  
HETATM   92  H28 UNL     1      -9.622  -3.945  -0.015  1.00  0.00           H  
HETATM   93  H29 UNL     1      -9.418  -2.414  -1.848  1.00  0.00           H  
HETATM   94  H30 UNL     1     -10.073  -1.418  -0.138  1.00  0.00           H  
HETATM   95  H31 UNL     1      -9.630  -2.382   2.484  1.00  0.00           H  
HETATM   96  H32 UNL     1      -8.816  -0.313   1.777  1.00  0.00           H  
HETATM   97  H33 UNL     1      -9.069   1.236   1.189  1.00  0.00           H  
HETATM   98  H34 UNL     1     -11.097   1.970   0.590  1.00  0.00           H  
HETATM   99  H35 UNL     1     -10.761   3.482  -2.071  1.00  0.00           H  
HETATM  100  H36 UNL     1     -11.993   3.838  -0.749  1.00  0.00           H  
HETATM  101  H37 UNL     1     -11.563   1.272  -1.912  1.00  0.00           H  
HETATM  102  H38 UNL     1      -9.652   3.378   1.645  1.00  0.00           H  
HETATM  103  H39 UNL     1     -10.860   4.982   0.941  1.00  0.00           H  
HETATM  104  H40 UNL     1      -8.135   4.161  -0.851  1.00  0.00           H  
HETATM  105  H41 UNL     1      -8.042   4.581   1.794  1.00  0.00           H  
HETATM  106  H42 UNL     1      -6.710   2.063   0.600  1.00  0.00           H  
HETATM  107  H43 UNL     1      -6.269   2.601  -1.465  1.00  0.00           H  
HETATM  108  H44 UNL     1      -4.167  -2.812   1.714  1.00  0.00           H  
HETATM  109  H45 UNL     1      -3.074  -1.402   2.061  1.00  0.00           H  
HETATM  110  H46 UNL     1      -4.077  -2.424  -0.648  1.00  0.00           H  
HETATM  111  H47 UNL     1      -2.561  -2.988   0.056  1.00  0.00           H  
HETATM  112  H48 UNL     1      -4.155  -0.421  -2.042  1.00  0.00           H  
HETATM  113  H49 UNL     1      -2.437  -0.142  -2.685  1.00  0.00           H  
HETATM  114  H50 UNL     1      -3.098  -1.768  -2.475  1.00  0.00           H  
HETATM  115  H51 UNL     1      -0.920  -1.779  -1.567  1.00  0.00           H  
HETATM  116  H52 UNL     1      -0.665  -2.517   0.638  1.00  0.00           H  
HETATM  117  H53 UNL     1      -0.865  -0.882   1.289  1.00  0.00           H  
HETATM  118  H54 UNL     1       1.579  -2.400   0.550  1.00  0.00           H  
HETATM  119  H55 UNL     1       1.366  -0.942   1.508  1.00  0.00           H  
HETATM  120  H56 UNL     1       2.757  -1.844  -2.193  1.00  0.00           H  
HETATM  121  H57 UNL     1       1.201  -1.171  -2.684  1.00  0.00           H  
HETATM  122  H58 UNL     1       1.321  -2.630  -1.546  1.00  0.00           H  
HETATM  123  H59 UNL     1       3.817  -1.008  -0.787  1.00  0.00           H  
HETATM  124  H60 UNL     1       4.126  -0.152   1.430  1.00  0.00           H  
HETATM  125  H61 UNL     1       3.690   2.041   2.062  1.00  0.00           H  
HETATM  126  H62 UNL     1       2.130   1.263   2.048  1.00  0.00           H  
HETATM  127  H63 UNL     1       2.656   2.445   0.704  1.00  0.00           H  
HETATM  128  H64 UNL     1       9.058   1.878   0.975  1.00  0.00           H  
HETATM  129  H65 UNL     1       8.457   0.924  -0.498  1.00  0.00           H  
HETATM  130  H66 UNL     1      10.597   1.401  -0.455  1.00  0.00           H  
HETATM  131  H67 UNL     1      12.543  -1.177   1.338  1.00  0.00           H  
HETATM  132  H68 UNL     1      13.242   0.532   2.954  1.00  0.00           H  
HETATM  133  H69 UNL     1      14.685  -0.383   2.223  1.00  0.00           H  
HETATM  134  H70 UNL     1      13.530   2.172   1.585  1.00  0.00           H  
HETATM  135  H71 UNL     1      14.530   0.308  -0.295  1.00  0.00           H  
HETATM  136  H72 UNL     1      13.953  -2.174   0.451  1.00  0.00           H  
HETATM  137  H73 UNL     1      12.688   1.012  -1.625  1.00  0.00           H  
HETATM  138  H74 UNL     1      13.965  -1.306  -2.336  1.00  0.00           H  
HETATM  139  H75 UNL     1      10.699  -0.441  -1.951  1.00  0.00           H  
HETATM  140  H76 UNL     1      11.710  -2.366  -1.336  1.00  0.00           H  
CONECT    1    2   65   66   67
CONECT    2    3   52   68
CONECT    3    4   69   70
CONECT    4    5   71   72
CONECT    5    6    7   50
CONECT    6   73
CONECT    7    8
CONECT    8    9   49   74
CONECT    9   10   75   76
CONECT   10   11   47   77
CONECT   11   12   44   78
CONECT   12   13   79   80
CONECT   13   14   81   82
CONECT   14   15   42   83
CONECT   15   16   84   85
CONECT   16   17   40   86
CONECT   17   18
CONECT   18   19   27   87
CONECT   19   20
CONECT   20   21   23   88
CONECT   21   22   89   90
CONECT   22   91
CONECT   23   24   25   92
CONECT   24   93
CONECT   25   26   27   94
CONECT   26   95
CONECT   27   28   96
CONECT   28   29
CONECT   29   30   38   97
CONECT   30   31
CONECT   31   32   34   98
CONECT   32   33   99  100
CONECT   33  101
CONECT   34   35   36  102
CONECT   35  103
CONECT   36   37   38  104
CONECT   37  105
CONECT   38   39  106
CONECT   39  107
CONECT   40   41  108  109
CONECT   41   42  110  111
CONECT   42   43   44
CONECT   43  112  113  114
CONECT   44   45  115
CONECT   45   46  116  117
CONECT   46   47  118  119
CONECT   47   48   49
CONECT   48  120  121  122
CONECT   49   50  123
CONECT   50   51  124
CONECT   51  125  126  127
CONECT   52   53  128  129
CONECT   53   54
CONECT   54   55   63  130
CONECT   55   56
CONECT   56   57   59  131
CONECT   57   58  132  133
CONECT   58  134
CONECT   59   60   61  135
CONECT   60  136
CONECT   61   62   63  137
CONECT   62  138
CONECT   63   64  139
CONECT   64  140
END

HMDB0034187
     RDKit          3D
Melongoside N
140147  0  0  0  0  0  0  0  0999 V2000
    7.9719   -1.1429   -3.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3467   -1.9793   -2.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3256   -2.5239   -1.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4409   -1.7070   -0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4705   -0.8032   -0.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0179    0.1980   -1.7012 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6978   -0.1248    0.0449 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8355    0.5908   -0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6387    1.1465    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5101    0.6072   -0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1456    0.7480   -0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1577    2.1979   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2436    2.6448   -0.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5471    1.8494   -0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3317    2.4592    0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0900    1.4552    1.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0019    0.7048    0.3924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2845    0.7821    0.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0807    1.3769   -0.0814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1028    0.7612   -1.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3170    1.2369   -2.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2857    2.5947   -2.3097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0172   -0.7121   -1.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2398   -1.2081   -1.8240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8014   -1.4060   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6901   -2.4846    0.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9197   -0.5414    1.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2713   -0.4267    1.5025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6381   -0.8351    2.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2913    0.2854    3.3454 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1691    0.8035    2.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7650    2.0904    2.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7951    3.0437    3.1787 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2935   -0.1111    2.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9305    0.4785    0.9154 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7672   -1.4683    1.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8058   -2.3663    1.6507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7220   -1.8876    2.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4115   -2.0136    3.8700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0303    0.4868    1.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109   -0.3443    0.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2685    0.3936   -0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0590   -0.1911   -1.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8175    0.1103   -1.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638   -1.3280   -1.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9142   -1.4107   -1.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9650   -0.8434   -0.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0504   -1.5097    0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2593   -0.5394   -1.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3475   -1.4898   -1.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1278   -2.9024   -1.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4146   -1.2208   -1.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9360   -0.0191   -0.7712 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8998    0.6290   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3494    0.8347    1.2447 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2747    1.2834    2.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5965    0.0968    3.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1179   -0.9524    2.3319 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5551    1.7620    1.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5060    0.7209    1.4892 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4139    2.4952    0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5524    2.2240   -0.5222 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2285    2.0011   -0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1572    2.8488   -0.2440 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9742   -1.3384   -3.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6517   -1.4736   -4.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2291   -0.0717   -3.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9025   -2.8856   -2.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9302   -3.2667   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7364   -3.3004   -1.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1400   -1.0114    0.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9989   -2.2970    0.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5284    0.2756   -2.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3145    1.3715   -1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7164    2.2386   -0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6870    0.8488    1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184    1.0769   -1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0677    0.2898    0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5011    2.3994    0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7636    2.8429   -0.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5124    3.7018   -0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8947    2.5876   -2.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1068    2.1046   -1.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7214    3.0347    1.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0193    3.2342   -0.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5878    1.9680    1.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2250    1.4519    1.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2258    1.1583   -1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3546    0.7264   -3.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2420    0.9079   -1.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1643    2.8526   -2.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2624   -1.0997   -2.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2166   -1.2963   -2.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7885   -1.9025   -0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4493   -3.2564   -0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4086   -0.9865    2.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8458   -1.2016    3.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5778    1.0378    1.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4314    2.5242    2.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4058    1.9275    3.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4458    3.4621    2.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0643   -0.1679    2.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5369   -0.1290    0.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3270   -1.3737    0.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8688   -2.9226    2.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3102   -2.8605    2.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8243   -1.8300    4.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4369   -0.2123    2.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1992    1.0589    2.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6751   -0.8583    0.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0303   -1.1987    0.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9573    0.4393   -2.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4535   -0.3035   -2.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4171   -1.2095   -1.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5781    0.5578   -2.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1261   -1.9362   -1.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3144   -1.7837   -0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1210   -2.3828   -2.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8407   -0.6895   -2.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6554   -0.9062    1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1197   -1.7056    0.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4687   -2.4769    0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0128   -0.0290   -2.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7395   -1.4557   -2.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6763   -3.3257   -0.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0696   -3.1966   -1.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4223   -3.5943   -2.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7107   -1.8334   -0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3331   -1.0966   -1.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8176    0.0060    0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8173    2.1061    2.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6707   -0.2560    3.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3147    0.3500    3.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3863    1.0775    1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3753    3.5875    0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5871    1.2457   -0.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4321    2.0096   -1.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3253    2.3507   -0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
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 49123  1  0
 50124  1  0
 51125  1  0
 51126  1  0
 51127  1  0
 52128  1  0
 52129  1  0
 54130  1  0
 56131  1  0
 57132  1  0
 57133  1  0
 58134  1  0
 59135  1  0
 60136  1  0
 61137  1  0
 62138  1  0
 63139  1  0
 64140  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₅H₇₆O₁₉

Average Molecular Weight

921.0735

Monoisotopic Molecular Weight

920.49808025

IUPAC Name

2-[(4,5-dihydroxy-2-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

98524-46-0

SMILES

CC(CCC1(O)OC2CC3C4CCC5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C45H76O19/c1-19(18-58-40-37(55)34(52)31(49)27(15-46)60-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)59-42-39(36(54)33(51)29(17-48)62-42)63-41-38(56)35(53)32(50)28(16-47)61-41/h19-42,46-57H,5-18H2,1-4H3

InChI Key

SORUXVRKWOHYEO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal saponins

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	187 - 189 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.75 g/L	ALOGPS
logP	-0.49	ALOGPS
logP	-1.1	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	11.56	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	307.37 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	220.17 m³·mol⁻¹	ChemAxon
Polarizability	98.53 Å³	ChemAxon
Number of Rings	8	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]+	299.168	30932474
DeepCCS	[M-H]-	297.343	30932474
DeepCCS	[M-2H]-	330.622	30932474
DeepCCS	[M+Na]+	304.774	30932474
AllCCS	[M+H]+	285.6	32859911
AllCCS	[M+H-H2O]+	286.0	32859911
AllCCS	[M+NH4]+	285.2	32859911
AllCCS	[M+Na]+	285.1	32859911
AllCCS	[M-H]-	274.7	32859911
AllCCS	[M+Na-2H]-	280.8	32859911
AllCCS	[M+HCOO]-	287.6	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melongoside N 10V, Positive-QTOF	splash10-0kbg-0100190705-af36fd8c66bf71e2fc81	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melongoside N 20V, Positive-QTOF	splash10-002e-0120490300-4cb00bc3ee8a20d4fca4	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melongoside N 40V, Positive-QTOF	splash10-01rb-1311290101-a73393284ac08bd57587	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melongoside N 10V, Positive-QTOF	splash10-0kbg-0100190705-af36fd8c66bf71e2fc81	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melongoside N 20V, Positive-QTOF	splash10-002e-0120490300-4cb00bc3ee8a20d4fca4	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melongoside N 40V, Positive-QTOF	splash10-01rb-1311290101-a73393284ac08bd57587	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melongoside N 10V, Positive-QTOF	splash10-0kbg-0100190705-af36fd8c66bf71e2fc81	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melongoside N 20V, Positive-QTOF	splash10-002e-0120490300-4cb00bc3ee8a20d4fca4	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melongoside N 40V, Positive-QTOF	splash10-01rb-1311290101-a73393284ac08bd57587	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melongoside N 10V, Negative-QTOF	splash10-0fvi-1500145629-845f34ff214a4638dd2e	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melongoside N 20V, Negative-QTOF	splash10-004i-1900060422-ffb28f9575f459398d92	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melongoside N 40V, Negative-QTOF	splash10-002b-4900140000-c388ed2bc366d1fe7bbe	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melongoside N 10V, Negative-QTOF	splash10-0fvi-1500145629-845f34ff214a4638dd2e	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melongoside N 20V, Negative-QTOF	splash10-004i-1900060422-ffb28f9575f459398d92	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melongoside N 40V, Negative-QTOF	splash10-002b-4900140000-c388ed2bc366d1fe7bbe	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melongoside N 10V, Negative-QTOF	splash10-0fvi-1500145629-845f34ff214a4638dd2e	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melongoside N 20V, Negative-QTOF	splash10-004i-1900060422-ffb28f9575f459398d92	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melongoside N 40V, Negative-QTOF	splash10-002b-4900140000-c388ed2bc366d1fe7bbe	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melongoside N 10V, Positive-QTOF	splash10-00di-0000000329-559fa708a7b45936ac7d	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melongoside N 20V, Positive-QTOF	splash10-006t-2309080526-ef08c07259782b87db89	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melongoside N 40V, Positive-QTOF	splash10-0592-9200150560-40f79cc9bc7a9a4ed8c2	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melongoside N 10V, Negative-QTOF	splash10-014i-0000000129-8782f449017e0cc5252d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melongoside N 20V, Negative-QTOF	splash10-0ar0-9200010473-1ec1e707cdf70b722911	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melongoside N 40V, Negative-QTOF	splash10-0a4i-9100000310-5d4da3f4ed4b88f16b0b	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB012480

KNApSAcK ID

Not Available

Chemspider ID

3680908

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4483043

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 Melongoside N (HMDB0034187)

MOL for HMDB0034187 (Melongoside N)

3D MOL for HMDB0034187 (Melongoside N)

3D SDF for HMDB0034187 (Melongoside N)

3D-SDF for HMDB0034187 (Melongoside N)

PDB for HMDB0034187 (Melongoside N)

3D PDB for HMDB0034187 (Melongoside N)

SMILES for HMDB0034187 (Melongoside N)

INCHI for HMDB0034187 (Melongoside N)

Structure for HMDB0034187 (Melongoside N)

3D Structure for HMDB0034187 (Melongoside N)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra