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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:21:55 UTC

Update Date

2022-03-07 02:56:44 UTC

HMDB ID

HMDB0040781

Secondary Accession Numbers

HMDB40781

Metabolite Identification

Common Name

Vinaginsenoside R11

Description

Vinaginsenoside R11 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on Vinaginsenoside R11.

Structure

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


  Mrv0541 05061312072D          

 55 61  0  0  0  0            999 V2000
   -2.4254   -0.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3648   -0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382    5.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0785    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1997    2.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0387    0.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2226    2.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1553    3.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2132    2.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6227    1.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4007    3.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9112    1.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7330    1.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041    3.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4881    2.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2409    0.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3929   -0.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2758   -4.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7236    2.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2234    2.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4356   -4.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4706    0.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6814   -1.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4822    1.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6169    0.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    4.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9408    2.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1531   -4.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6873   -1.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9757   -2.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1589   -3.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2584   -1.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1881    0.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4473   -3.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2525   -1.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8996    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6349    4.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1939    1.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9466    1.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351    1.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9730    3.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3871    0.0891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2176    3.7864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4298   -5.7059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3285    0.0488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0626    4.9272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8646   -4.8911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046   -2.3859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9816   -3.2209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8763   -3.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700   -3.6384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4648   -0.7560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9641   -0.7459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4531   -2.4060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9384    4.4251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 14 11  1  0  0  0  0
 19  9  1  0  0  0  0
 20 15  1  0  0  0  0
 21 18  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 15  1  0  0  0  0
 25 10  1  0  0  0  0
 26 11  1  0  0  0  0
 27 19  1  0  0  0  0
 27 20  1  0  0  0  0
 28 21  1  0  0  0  0
 29 23  1  0  0  0  0
 30 29  1  0  0  0  0
 31 28  1  0  0  0  0
 32 30  1  0  0  0  0
 33 22  1  0  0  0  0
 34 31  1  0  0  0  0
 35 32  1  0  0  0  0
 36  1  1  0  0  0  0
 36  2  1  0  0  0  0
 36 25  1  0  0  0  0
 36 33  1  0  0  0  0
 37  3  1  0  0  0  0
 37  4  1  0  0  0  0
 37 26  1  0  0  0  0
 38  5  1  0  0  0  0
 38 12  1  0  0  0  0
 38 24  1  0  0  0  0
 38 33  1  0  0  0  0
 39  6  1  0  0  0  0
 39 13  1  0  0  0  0
 39 27  1  0  0  0  0
 40  7  1  0  0  0  0
 40 16  1  0  0  0  0
 40 24  1  0  0  0  0
 40 39  1  0  0  0  0
 41  8  1  0  0  0  0
 41 14  1  0  0  0  0
 41 19  1  0  0  0  0
 42 17  1  0  0  0  0
 43 20  1  0  0  0  0
 44 21  1  0  0  0  0
 45 25  1  0  0  0  0
 46 26  1  0  0  0  0
 47 28  1  0  0  0  0
 48 29  1  0  0  0  0
 49 30  1  0  0  0  0
 50 31  1  0  0  0  0
 51 18  1  0  0  0  0
 51 34  1  0  0  0  0
 52 22  1  0  0  0  0
 52 35  1  0  0  0  0
 53 23  1  0  0  0  0
 53 35  1  0  0  0  0
 54 32  1  0  0  0  0
 54 34  1  0  0  0  0
 55 37  1  0  0  0  0
 55 41  1  0  0  0  0
M  END

HMDB0040781
     RDKit          3D
Vinaginsenoside R11
125131  0  0  0  0  0  0  0  0999 V2000
   -6.6182    4.0147    1.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5322    4.2694    0.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0404    5.7025    1.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4517    3.5022    0.7833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6333    2.1079    0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9264    1.6105    2.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2873    1.6216    0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7291    2.1824   -1.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2823    1.7068   -0.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3803    0.4425   -0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6614    0.6905    1.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8589    0.2404    0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4931   -0.7922   -0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7703   -1.1410   -0.0482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7422   -2.1051   -0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2916   -1.9481   -0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5679   -3.2313   -0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7501   -3.9199    1.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2850   -4.2346   -1.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4340   -5.4948   -1.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7445   -5.2052   -1.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6107   -6.3013   -1.7978 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4033   -3.8760   -1.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3816   -3.0924   -2.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8950   -4.2218   -1.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9114   -3.1563   -0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4892   -1.8118   -0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7975   -1.7095   -0.6655 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6763   -1.3638    0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4384   -2.4501    0.7687 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5945   -2.6296    0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3056   -3.8850    0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4619   -4.0168   -0.2041 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4969   -1.4391    0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5105   -1.3165    1.7707 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8512   -0.2651   -0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9863   -0.4288   -1.6680 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4017   -0.1029    0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4482    0.6783    1.2717 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9311    1.9339    1.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8910    2.9406    1.2520 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3871    4.0621    0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1284    4.5776    1.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6731    5.6328    0.4214 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    3.4864    1.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0801    3.9247    2.1885 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7857    2.2958    2.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2432    2.8305    3.2361 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7347   -0.6187   -0.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7646   -0.7601   -0.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1116   -0.7473   -2.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7216    1.8043   -0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5294    2.9046   -0.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1342    4.2976   -0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1410    4.7717   -1.4402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3154    3.7791    2.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3987    3.2892    1.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2056    4.9802    1.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7859    5.8007    2.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8163    6.4436    0.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0970    5.8771    0.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0094    1.4906    2.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4611    2.2676    2.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4847    0.6134    2.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5818    2.1235    1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8004    3.2902   -1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2160    1.8209   -1.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8119    2.5551   -0.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7193    1.6765   -1.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0595    1.6112    1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4065    0.8911    2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1080   -0.1647    1.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8513   -0.2084    1.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7459   -0.5170   -1.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6889   -1.7115    0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1642   -2.7964    0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8981   -2.6347   -1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3419   -1.6550    0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8171   -3.1160    1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6755   -4.4773    1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1690   -4.4803    1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3423   -3.9604   -2.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2542   -4.5004   -0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2042   -5.8211   -0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9852   -6.3522   -1.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3792   -5.2616   -2.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5652   -6.7133   -0.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9281   -2.1302   -2.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550   -3.7124   -3.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4007   -2.9210   -3.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1224   -4.4825   -0.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1415   -5.1702   -2.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5419   -3.4765   -1.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4220   -3.8034    0.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5570   -1.6741    0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0161   -1.1811    1.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5064   -2.6116   -1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6853   -4.7827    0.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5540   -3.7721    1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2788   -4.1344    0.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4904   -1.6089   -0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3723   -1.5593    2.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4080    0.6410   -0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8856   -0.8604   -1.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8904    0.4547   -0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5649    2.0372    0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1208    4.8794    0.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1013    3.7723   -0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061312072D          

 55 61  0  0  0  0            999 V2000
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 55 37  1  0  0  0  0
 55 41  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040781

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCC(C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1OC1OCC(O)C(O)C1O)C1(C)CCC(O)C(C)(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C41H70O14/c1-36(2)25(45)10-12-38(5)24-15-20(43)27-19(41(8)14-11-26(46)37(3,4)55-41)9-13-39(27,6)40(24,7)16-22(33(36)38)52-35-32(30(49)29(48)23(17-42)53-35)54-34-31(50)28(47)21(44)18-51-34/h19-35,42-50H,9-18H2,1-8H3

> <INCHI_KEY>
WCBZNUPCGKYBTN-UHFFFAOYSA-N

> <FORMULA>
C41H70O14

> <MOLECULAR_WEIGHT>
786.9861

> <EXACT_MASS>
786.476556948

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
85.73383663461371

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-{[5,16-dihydroxy-14-(5-hydroxy-2,6,6-trimethyloxan-2-yl)-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.13

> <JCHEM_LOGP>
0.333101420333332

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.728500804045982

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.109953701053541

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9275261399973713

> <JCHEM_POLAR_SURFACE_AREA>
228.21999999999994

> <JCHEM_REFRACTIVITY>
196.53000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-{[5,16-dihydroxy-14-(5-hydroxy-2,6,6-trimethyloxan-2-yl)-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040781
     RDKit          3D
Vinaginsenoside R11
125131  0  0  0  0  0  0  0  0999 V2000
   -6.6182    4.0147    1.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5322    4.2694    0.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0404    5.7025    1.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4517    3.5022    0.7833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6333    2.1079    0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9264    1.6105    2.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2873    1.6216    0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7291    2.1824   -1.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2823    1.7068   -0.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3803    0.4425   -0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6614    0.6905    1.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8589    0.2404    0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4931   -0.7922   -0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7703   -1.1410   -0.0482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7422   -2.1051   -0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2916   -1.9481   -0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5679   -3.2313   -0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7501   -3.9199    1.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2850   -4.2346   -1.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4340   -5.4948   -1.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7445   -5.2052   -1.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6107   -6.3013   -1.7978 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4033   -3.8760   -1.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3816   -3.0924   -2.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8950   -4.2218   -1.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9114   -3.1563   -0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4892   -1.8118   -0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7975   -1.7095   -0.6655 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6763   -1.3638    0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4384   -2.4501    0.7687 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5945   -2.6296    0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3056   -3.8850    0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4619   -4.0168   -0.2041 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4969   -1.4391    0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5105   -1.3165    1.7707 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8512   -0.2651   -0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9863   -0.4288   -1.6680 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4017   -0.1029    0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4482    0.6783    1.2717 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9311    1.9339    1.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8910    2.9406    1.2520 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3871    4.0621    0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1284    4.5776    1.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6731    5.6328    0.4214 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    3.4864    1.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5540   -3.7721    1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2788   -4.1344    0.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4904   -1.6089   -0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3723   -1.5593    2.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4080    0.6410   -0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1417    3.2230    3.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0201    0.2382   -0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1844   -0.2872   -1.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -4.527  -1.077   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.548  -1.063   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.858  10.306   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.880  10.223   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.239   3.969   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.939   1.697   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.416   3.949   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.157   6.925   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.131   4.014   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.896   2.410   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.348   6.833   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.568   3.190   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.235   2.762   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.048   6.008   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.911   4.749   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.450   0.908   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.467  -1.374   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.515  -8.332   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.217   5.254   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.417   5.528   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.813  -9.111   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.878   0.129   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.139  -2.153   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.900   3.209   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.885   0.870   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.283   8.372   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.756   4.767   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.152  -8.351   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.150  -3.693   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.821  -4.472   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.163  -6.811   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.482  -3.712   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.218   0.889   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.835  -6.031   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.471  -2.172   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.546   0.110   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.918   9.085   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.229   2.429   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.767   3.227   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.439   2.448   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.683   6.721   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.456   0.166   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.406   7.068   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -0.802 -10.651   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -6.213   0.091   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       7.584   9.197   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -3.481  -9.130   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       4.489  -4.454   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       1.832  -6.012   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -3.502  -6.050   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       0.504  -6.792   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -0.868  -1.411   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       1.800  -1.392   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -0.846  -4.491   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       3.618   8.260   0.000  0.00  0.00           O+0
CONECT    1   36                                                            
CONECT    2   36                                                            
CONECT    3   37                                                            
CONECT    4   37                                                            
CONECT    5   38                                                            
CONECT    6   39                                                            
CONECT    7   40                                                            
CONECT    8   41                                                            
CONECT    9   13   19                                                       
CONECT   10   12   25                                                       
CONECT   11   14   26                                                       
CONECT   12   10   38                                                       
CONECT   13    9   39                                                       
CONECT   14   11   41                                                       
CONECT   15   20   24                                                       
CONECT   16   22   40                                                       
CONECT   17   23   42                                                       
CONECT   18   21   51                                                       
CONECT   19    9   27   41                                                  
CONECT   20   15   27   43                                                  
CONECT   21   18   28   44                                                  
CONECT   22   16   33   52                                                  
CONECT   23   17   29   53                                                  
CONECT   24   15   38   40                                                  
CONECT   25   10   36   45                                                  
CONECT   26   11   37   46                                                  
CONECT   27   19   20   39                                                  
CONECT   28   21   31   47                                                  
CONECT   29   23   30   48                                                  
CONECT   30   29   32   49                                                  
CONECT   31   28   34   50                                                  
CONECT   32   30   35   54                                                  
CONECT   33   22   36   38                                                  
CONECT   34   31   51   54                                                  
CONECT   35   32   52   53                                                  
CONECT   36    1    2   25   33                                             
CONECT   37    3    4   26   55                                             
CONECT   38    5   12   24   33                                             
CONECT   39    6   13   27   40                                             
CONECT   40    7   16   24   39                                             
CONECT   41    8   14   19   55                                             
CONECT   42   17                                                            
CONECT   43   20                                                            
CONECT   44   21                                                            
CONECT   45   25                                                            
CONECT   46   26                                                            
CONECT   47   28                                                            
CONECT   48   29                                                            
CONECT   49   30                                                            
CONECT   50   31                                                            
CONECT   51   18   34                                                       
CONECT   52   22   35                                                       
CONECT   53   23   35                                                       
CONECT   54   32   34                                                       
CONECT   55   37   41                                                       
MASTER        0    0    0    0    0    0    0    0   55    0  122    0
END

COMPND    HMDB0040781
HETATM    1  C1  UNL     1      -6.618   4.015   1.784  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.532   4.269   0.806  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.040   5.702   1.075  1.00  0.00           C  
HETATM    4  O1  UNL     1      -4.452   3.502   0.783  1.00  0.00           O  
HETATM    5  C4  UNL     1      -4.633   2.108   0.610  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.926   1.610   2.020  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.287   1.622   0.240  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.729   2.182  -1.052  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.282   1.707  -0.875  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.380   0.442  -0.101  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.661   0.690   1.231  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.859   0.240   0.256  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.493  -0.792  -0.574  1.00  0.00           C  
HETATM   14  O2  UNL     1      -4.770  -1.141  -0.048  1.00  0.00           O  
HETATM   15  C13 UNL     1      -2.742  -2.105  -0.494  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.292  -1.948  -0.104  1.00  0.00           C  
HETATM   17  C15 UNL     1      -0.568  -3.231  -0.218  1.00  0.00           C  
HETATM   18  C16 UNL     1      -0.750  -3.920   1.162  1.00  0.00           C  
HETATM   19  C17 UNL     1      -1.285  -4.235  -1.131  1.00  0.00           C  
HETATM   20  C18 UNL     1      -0.434  -5.495  -1.058  1.00  0.00           C  
HETATM   21  C19 UNL     1       0.744  -5.205  -1.924  1.00  0.00           C  
HETATM   22  O3  UNL     1       1.611  -6.301  -1.798  1.00  0.00           O  
HETATM   23  C20 UNL     1       1.403  -3.876  -1.701  1.00  0.00           C  
HETATM   24  C21 UNL     1       1.382  -3.092  -2.972  1.00  0.00           C  
HETATM   25  C22 UNL     1       2.895  -4.222  -1.503  1.00  0.00           C  
HETATM   26  C23 UNL     1       0.911  -3.156  -0.472  1.00  0.00           C  
HETATM   27  C24 UNL     1       1.489  -1.812  -0.234  1.00  0.00           C  
HETATM   28  O4  UNL     1       2.797  -1.709  -0.665  1.00  0.00           O  
HETATM   29  C25 UNL     1       3.676  -1.364   0.383  1.00  0.00           C  
HETATM   30  O5  UNL     1       4.438  -2.450   0.769  1.00  0.00           O  
HETATM   31  C26 UNL     1       5.595  -2.630   0.058  1.00  0.00           C  
HETATM   32  C27 UNL     1       6.306  -3.885   0.546  1.00  0.00           C  
HETATM   33  O6  UNL     1       7.462  -4.017  -0.204  1.00  0.00           O  
HETATM   34  C28 UNL     1       6.497  -1.439   0.404  1.00  0.00           C  
HETATM   35  O7  UNL     1       6.511  -1.317   1.771  1.00  0.00           O  
HETATM   36  C29 UNL     1       5.851  -0.265  -0.309  1.00  0.00           C  
HETATM   37  O8  UNL     1       5.986  -0.429  -1.668  1.00  0.00           O  
HETATM   38  C30 UNL     1       4.402  -0.103   0.122  1.00  0.00           C  
HETATM   39  O9  UNL     1       4.448   0.678   1.272  1.00  0.00           O  
HETATM   40  C31 UNL     1       3.931   1.934   1.103  1.00  0.00           C  
HETATM   41  O10 UNL     1       4.891   2.941   1.252  1.00  0.00           O  
HETATM   42  C32 UNL     1       4.387   4.062   0.571  1.00  0.00           C  
HETATM   43  C33 UNL     1       3.128   4.578   1.210  1.00  0.00           C  
HETATM   44  O11 UNL     1       2.673   5.633   0.421  1.00  0.00           O  
HETATM   45  C34 UNL     1       2.092   3.486   1.331  1.00  0.00           C  
HETATM   46  O12 UNL     1       1.080   3.925   2.189  1.00  0.00           O  
HETATM   47  C35 UNL     1       2.786   2.296   2.008  1.00  0.00           C  
HETATM   48  O13 UNL     1       3.243   2.830   3.236  1.00  0.00           O  
HETATM   49  C36 UNL     1       0.735  -0.619  -0.726  1.00  0.00           C  
HETATM   50  C37 UNL     1      -0.765  -0.760  -0.822  1.00  0.00           C  
HETATM   51  C38 UNL     1      -1.112  -0.747  -2.288  1.00  0.00           C  
HETATM   52  C39 UNL     1      -5.722   1.804  -0.353  1.00  0.00           C  
HETATM   53  C40 UNL     1      -6.529   2.905  -0.911  1.00  0.00           C  
HETATM   54  C41 UNL     1      -6.134   4.298  -0.581  1.00  0.00           C  
HETATM   55  O14 UNL     1      -5.141   4.772  -1.440  1.00  0.00           O  
HETATM   56  H1  UNL     1      -6.315   3.779   2.804  1.00  0.00           H  
HETATM   57  H2  UNL     1      -7.399   3.289   1.409  1.00  0.00           H  
HETATM   58  H3  UNL     1      -7.206   4.980   1.873  1.00  0.00           H  
HETATM   59  H4  UNL     1      -4.786   5.801   2.171  1.00  0.00           H  
HETATM   60  H5  UNL     1      -5.816   6.444   0.822  1.00  0.00           H  
HETATM   61  H6  UNL     1      -4.097   5.877   0.525  1.00  0.00           H  
HETATM   62  H7  UNL     1      -6.009   1.491   2.161  1.00  0.00           H  
HETATM   63  H8  UNL     1      -4.461   2.268   2.796  1.00  0.00           H  
HETATM   64  H9  UNL     1      -4.485   0.613   2.211  1.00  0.00           H  
HETATM   65  H10 UNL     1      -2.582   2.123   1.002  1.00  0.00           H  
HETATM   66  H11 UNL     1      -2.800   3.290  -1.038  1.00  0.00           H  
HETATM   67  H12 UNL     1      -3.216   1.821  -1.943  1.00  0.00           H  
HETATM   68  H13 UNL     1      -0.812   2.555  -0.284  1.00  0.00           H  
HETATM   69  H14 UNL     1      -0.719   1.676  -1.797  1.00  0.00           H  
HETATM   70  H15 UNL     1      -0.059   1.611   1.194  1.00  0.00           H  
HETATM   71  H16 UNL     1      -1.407   0.891   2.063  1.00  0.00           H  
HETATM   72  H17 UNL     1      -0.108  -0.165   1.600  1.00  0.00           H  
HETATM   73  H18 UNL     1      -2.851  -0.208   1.304  1.00  0.00           H  
HETATM   74  H19 UNL     1      -3.746  -0.517  -1.618  1.00  0.00           H  
HETATM   75  H20 UNL     1      -4.689  -1.711   0.732  1.00  0.00           H  
HETATM   76  H21 UNL     1      -3.164  -2.796   0.297  1.00  0.00           H  
HETATM   77  H22 UNL     1      -2.898  -2.635  -1.437  1.00  0.00           H  
HETATM   78  H23 UNL     1      -1.342  -1.655   0.991  1.00  0.00           H  
HETATM   79  H24 UNL     1      -0.817  -3.116   1.956  1.00  0.00           H  
HETATM   80  H25 UNL     1      -1.675  -4.477   1.231  1.00  0.00           H  
HETATM   81  H26 UNL     1       0.169  -4.480   1.431  1.00  0.00           H  
HETATM   82  H27 UNL     1      -1.342  -3.960  -2.167  1.00  0.00           H  
HETATM   83  H28 UNL     1      -2.254  -4.500  -0.659  1.00  0.00           H  
HETATM   84  H29 UNL     1      -0.204  -5.821  -0.051  1.00  0.00           H  
HETATM   85  H30 UNL     1      -0.985  -6.352  -1.546  1.00  0.00           H  
HETATM   86  H31 UNL     1       0.379  -5.262  -2.980  1.00  0.00           H  
HETATM   87  H32 UNL     1       1.565  -6.713  -0.908  1.00  0.00           H  
HETATM   88  H33 UNL     1       1.928  -2.130  -2.935  1.00  0.00           H  
HETATM   89  H34 UNL     1       1.955  -3.712  -3.727  1.00  0.00           H  
HETATM   90  H35 UNL     1       0.401  -2.921  -3.417  1.00  0.00           H  
HETATM   91  H36 UNL     1       3.122  -4.482  -0.458  1.00  0.00           H  
HETATM   92  H37 UNL     1       3.142  -5.170  -2.071  1.00  0.00           H  
HETATM   93  H38 UNL     1       3.542  -3.476  -1.976  1.00  0.00           H  
HETATM   94  H39 UNL     1       1.422  -3.803   0.329  1.00  0.00           H  
HETATM   95  H40 UNL     1       1.557  -1.674   0.896  1.00  0.00           H  
HETATM   96  H41 UNL     1       3.016  -1.181   1.301  1.00  0.00           H  
HETATM   97  H42 UNL     1       5.506  -2.612  -1.037  1.00  0.00           H  
HETATM   98  H43 UNL     1       5.685  -4.783   0.349  1.00  0.00           H  
HETATM   99  H44 UNL     1       6.554  -3.772   1.611  1.00  0.00           H  
HETATM  100  H45 UNL     1       8.279  -4.134   0.337  1.00  0.00           H  
HETATM  101  H46 UNL     1       7.490  -1.609  -0.010  1.00  0.00           H  
HETATM  102  H47 UNL     1       7.372  -1.559   2.200  1.00  0.00           H  
HETATM  103  H48 UNL     1       6.408   0.641  -0.004  1.00  0.00           H  
HETATM  104  H49 UNL     1       6.886  -0.860  -1.824  1.00  0.00           H  
HETATM  105  H50 UNL     1       3.890   0.455  -0.711  1.00  0.00           H  
HETATM  106  H51 UNL     1       3.565   2.037   0.046  1.00  0.00           H  
HETATM  107  H52 UNL     1       5.121   4.879   0.504  1.00  0.00           H  
HETATM  108  H53 UNL     1       4.101   3.772  -0.480  1.00  0.00           H  
HETATM  109  H54 UNL     1       3.293   4.969   2.236  1.00  0.00           H  
HETATM  110  H55 UNL     1       3.120   6.478   0.601  1.00  0.00           H  
HETATM  111  H56 UNL     1       1.700   3.154   0.357  1.00  0.00           H  
HETATM  112  H57 UNL     1       1.350   4.766   2.629  1.00  0.00           H  
HETATM  113  H58 UNL     1       2.115   1.456   2.193  1.00  0.00           H  
HETATM  114  H59 UNL     1       4.142   3.223   3.003  1.00  0.00           H  
HETATM  115  H60 UNL     1       1.020   0.238  -0.040  1.00  0.00           H  
HETATM  116  H61 UNL     1       1.184  -0.287  -1.687  1.00  0.00           H  
HETATM  117  H62 UNL     1      -0.175  -0.663  -2.922  1.00  0.00           H  
HETATM  118  H63 UNL     1      -1.705   0.117  -2.630  1.00  0.00           H  
HETATM  119  H64 UNL     1      -1.617  -1.642  -2.662  1.00  0.00           H  
HETATM  120  H65 UNL     1      -5.293   1.264  -1.238  1.00  0.00           H  
HETATM  121  H66 UNL     1      -6.391   1.036   0.139  1.00  0.00           H  
HETATM  122  H67 UNL     1      -6.648   2.869  -2.038  1.00  0.00           H  
HETATM  123  H68 UNL     1      -7.599   2.785  -0.559  1.00  0.00           H  
HETATM  124  H69 UNL     1      -7.003   4.990  -0.615  1.00  0.00           H  
HETATM  125  H70 UNL     1      -5.515   5.235  -2.221  1.00  0.00           H  
CONECT    1    2   56   57   58
CONECT    2    3    4   54
CONECT    3   59   60   61
CONECT    4    5
CONECT    5    6    7   52
CONECT    6   62   63   64
CONECT    7    8   12   65
CONECT    8    9   66   67
CONECT    9   10   68   69
CONECT   10   11   12   50
CONECT   11   70   71   72
CONECT   12   13   73
CONECT   13   14   15   74
CONECT   14   75
CONECT   15   16   76   77
CONECT   16   17   50   78
CONECT   17   18   19   26
CONECT   18   79   80   81
CONECT   19   20   82   83
CONECT   20   21   84   85
CONECT   21   22   23   86
CONECT   22   87
CONECT   23   24   25   26
CONECT   24   88   89   90
CONECT   25   91   92   93
CONECT   26   27   94
CONECT   27   28   49   95
CONECT   28   29
CONECT   29   30   38   96
CONECT   30   31
CONECT   31   32   34   97
CONECT   32   33   98   99
CONECT   33  100
CONECT   34   35   36  101
CONECT   35  102
CONECT   36   37   38  103
CONECT   37  104
CONECT   38   39  105
CONECT   39   40
CONECT   40   41   47  106
CONECT   41   42
CONECT   42   43  107  108
CONECT   43   44   45  109
CONECT   44  110
CONECT   45   46   47  111
CONECT   46  112
CONECT   47   48  113
CONECT   48  114
CONECT   49   50  115  116
CONECT   50   51
CONECT   51  117  118  119
CONECT   52   53  120  121
CONECT   53   54  122  123
CONECT   54   55  124
CONECT   55  125
END

HMDB0040781
     RDKit          3D
Vinaginsenoside R11
125131  0  0  0  0  0  0  0  0999 V2000
   -6.6182    4.0147    1.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5322    4.2694    0.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0404    5.7025    1.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4517    3.5022    0.7833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6333    2.1079    0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9264    1.6105    2.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2873    1.6216    0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7291    2.1824   -1.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2823    1.7068   -0.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3803    0.4425   -0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6614    0.6905    1.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8589    0.2404    0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4931   -0.7922   -0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7703   -1.1410   -0.0482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7422   -2.1051   -0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2916   -1.9481   -0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5679   -3.2313   -0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7501   -3.9199    1.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2850   -4.2346   -1.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4340   -5.4948   -1.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7445   -5.2052   -1.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6107   -6.3013   -1.7978 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4033   -3.8760   -1.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3816   -3.0924   -2.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8950   -4.2218   -1.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9114   -3.1563   -0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4892   -1.8118   -0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7975   -1.7095   -0.6655 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6763   -1.3638    0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4384   -2.4501    0.7687 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5945   -2.6296    0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3056   -3.8850    0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4619   -4.0168   -0.2041 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4969   -1.4391    0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5105   -1.3165    1.7707 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8512   -0.2651   -0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9863   -0.4288   -1.6680 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4017   -0.1029    0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4482    0.6783    1.2717 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9311    1.9339    1.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8910    2.9406    1.2520 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3871    4.0621    0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1284    4.5776    1.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6731    5.6328    0.4214 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    3.4864    1.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0801    3.9247    2.1885 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7857    2.2958    2.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2432    2.8305    3.2361 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7347   -0.6187   -0.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7646   -0.7601   -0.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1116   -0.7473   -2.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7216    1.8043   -0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5294    2.9046   -0.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1342    4.2976   -0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1410    4.7717   -1.4402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3154    3.7791    2.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3987    3.2892    1.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2056    4.9802    1.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7859    5.8007    2.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8163    6.4436    0.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0970    5.8771    0.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0094    1.4906    2.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4611    2.2676    2.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4847    0.6134    2.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5818    2.1235    1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8004    3.2902   -1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2160    1.8209   -1.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8119    2.5551   -0.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7193    1.6765   -1.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0595    1.6112    1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4065    0.8911    2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1080   -0.1647    1.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8513   -0.2084    1.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7459   -0.5170   -1.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6889   -1.7115    0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1642   -2.7964    0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8981   -2.6347   -1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3419   -1.6550    0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8171   -3.1160    1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6755   -4.4773    1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1690   -4.4803    1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0161   -1.1811    1.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5649    2.0372    0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1208    4.8794    0.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1013    3.7723   -0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2927    4.9689    2.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1197    6.4781    0.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6996    3.1538    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3498    4.7662    2.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1154    1.4562    2.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1417    3.2230    3.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0201    0.2382   -0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1844   -0.2872   -1.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1752   -0.6627   -2.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7052    0.1171   -2.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6166   -1.6416   -2.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2930    1.2644   -1.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3909    1.0361    0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6480    2.8689   -2.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5991    2.7854   -0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0032    4.9902   -0.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5154    5.2346   -2.2209 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

C₄₁H₇₀O₁₄

Average Molecular Weight

786.9861

Monoisotopic Molecular Weight

786.476556948

IUPAC Name

2-[(2-{[5,16-dihydroxy-14-(5-hydroxy-2,6,6-trimethyloxan-2-yl)-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]oxane-3,4,5-triol

Traditional Name

CAS Registry Number

156398-70-8

SMILES

CC12CCC(C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1OC1OCC(O)C(O)C1O)C1(C)CCC(O)C(C)(C)O1

InChI Identifier

InChI=1S/C41H70O14/c1-36(2)25(45)10-12-38(5)24-15-20(43)27-19(41(8)14-11-26(46)37(3,4)55-41)9-13-39(27,6)40(24,7)16-22(33(36)38)52-35-32(30(49)29(48)23(17-42)53-35)54-34-31(50)28(47)21(44)18-51-34/h19-35,42-50H,9-18H2,1-8H3

InChI Key

WCBZNUPCGKYBTN-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
24-hydroxysteroid
3-hydroxysteroid
12-hydroxysteroid
Hydroxysteroid
Steroid
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Cyclic alcohol
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Ether
Dialkyl ether
Polyol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040781)

Source

Endogenous

Endogenous (HMDB: HMDB0040781)

Animal

Animal (HMDB: HMDB0040781)

Exogenous

Food

Food (HMDB: HMDB0040781)

Exogenous (HMDB: HMDB0040781)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0040781)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0040781)

Lipid metabolism pathway (HMDB: HMDB0040781)

Cellular process

Cell signaling (HMDB: HMDB0040781)

Biochemical process

Lipid transport (HMDB: HMDB0040781)

Role

Biological role

Energy source (HMDB: HMDB0040781)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040781)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	251 - 253 °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	0.29 g/L	ALOGPS
logP	1.13	ALOGPS
logP	0.33	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	12.11	ChemAxon
pKa (Strongest Basic)	-2.9	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	6	ChemAxon
Refractivity	196.53 m³·mol⁻¹	ChemAxon
Polarizability	85.73 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	304.84	30932474
DeepCCS	[M+Na]+	279.238	30932474
AllCCS	[M+H]+	267.9	32859911
AllCCS	[M+H-H2O]+	267.7	32859911
AllCCS	[M+NH4]+	268.0	32859911
AllCCS	[M+Na]+	268.1	32859911
AllCCS	[M-H]-	246.1	32859911
AllCCS	[M+Na-2H]-	251.8	32859911
AllCCS	[M+HCOO]-	258.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	6.69 minutes	32390414
Predicted by Siyang on May 30, 2022	13.492 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.15 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	167.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3234.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	149.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	192.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	185.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	176.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	527.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	665.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	350.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	933.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	512.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1493.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	384.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	390.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	245.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	264.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	16.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Vinaginsenoside R11	CC12CCC(C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1OC1OCC(O)C(O)C1O)C1(C)CCC(O)C(C)(C)O1	3619.0	Standard polar	33892256
Vinaginsenoside R11	CC12CCC(C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1OC1OCC(O)C(O)C1O)C1(C)CCC(O)C(C)(C)O1	4702.2	Standard non polar	33892256
Vinaginsenoside R11	CC12CCC(C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1OC1OCC(O)C(O)C1O)C1(C)CCC(O)C(C)(C)O1	5964.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Vinaginsenoside R11 GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vinaginsenoside R11 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vinaginsenoside R11 GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vinaginsenoside R11 GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vinaginsenoside R11 GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vinaginsenoside R11 GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vinaginsenoside R11 GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vinaginsenoside R11 GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vinaginsenoside R11 GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vinaginsenoside R11 10V, Positive-QTOF	splash10-0lg0-0100907800-bf06df2556589c9a88ed	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vinaginsenoside R11 20V, Positive-QTOF	splash10-004u-0100905100-83074d7bc71dccd7910e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vinaginsenoside R11 40V, Positive-QTOF	splash10-01r6-0200902100-b6ff535696696cefdf6f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vinaginsenoside R11 10V, Negative-QTOF	splash10-00ri-1410718900-6186ef7b65c9814032fb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vinaginsenoside R11 20V, Negative-QTOF	splash10-00em-1700905100-027482f9df35b0d117e7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vinaginsenoside R11 40V, Negative-QTOF	splash10-0006-8500920000-3b12b1909c2eaaf689fd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vinaginsenoside R11 10V, Negative-QTOF	splash10-000i-0000001900-9f7613635cdceb6a9b8b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vinaginsenoside R11 20V, Negative-QTOF	splash10-000i-3100005900-b7df0c172d4a95e519ad	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vinaginsenoside R11 40V, Negative-QTOF	splash10-0a4l-9100004100-748b0330584a63a7eb8b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vinaginsenoside R11 10V, Positive-QTOF	splash10-000i-0000001900-015893d2a53fe3965463	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vinaginsenoside R11 20V, Positive-QTOF	splash10-002r-0900405700-1c9bd3602b90ef22f345	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vinaginsenoside R11 40V, Positive-QTOF	splash10-00l6-9400107100-dfe1a6c615db65cdb959	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020597

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

85105824

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 Vinaginsenoside R11 (HMDB0040781)

MOL for HMDB0040781 (Vinaginsenoside R11)

3D MOL for HMDB0040781 (Vinaginsenoside R11)

3D SDF for HMDB0040781 (Vinaginsenoside R11)

3D-SDF for HMDB0040781 (Vinaginsenoside R11)

PDB for HMDB0040781 (Vinaginsenoside R11)

3D PDB for HMDB0040781 (Vinaginsenoside R11)

SMILES for HMDB0040781 (Vinaginsenoside R11)

INCHI for HMDB0040781 (Vinaginsenoside R11)

Structure for HMDB0040781 (Vinaginsenoside R11)

3D Structure for HMDB0040781 (Vinaginsenoside R11)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra