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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:35:26 UTC

Update Date

2022-03-07 02:52:28 UTC

HMDB ID

HMDB0030205

Secondary Accession Numbers

HMDB30205

Metabolite Identification

Common Name

Jubanine A

Description

Jubanine A belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Jubanine A is a very strong basic compound (based on its pKa). Outside of the human body, jubanine a has been detected, but not quantified in, fruits. This could make jubanine a a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 06291317162D          

 51 55  0  0  0  0            999 V2000
    1.8297    5.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4847    4.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1850    3.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5412    3.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3166    2.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1367    5.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9817   -1.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4455    2.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737   -1.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2416   -0.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1856    1.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8974    2.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6255   -0.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6935   -0.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3776    1.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0893    2.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2374    0.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9305    1.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1142    3.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9192    0.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3801    3.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0993    0.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3373    0.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0214    1.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4622    1.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1777    4.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8855   -0.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8294    1.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1553    2.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5033    1.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5972    1.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4733    2.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8894    2.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856    1.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9118    4.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3685    2.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6652    2.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6049    4.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2598    3.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0491    1.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3390    4.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4053    1.3723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9529    3.5220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7332    3.1047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7589    1.6561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1171    2.7719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5638    5.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5120    3.4229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3090    2.6055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5824    2.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.9723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16 12  2  0  0  0  0
 18 17  1  0  0  0  0
 21 19  2  0  0  0  0
 22 20  1  0  0  0  0
 26  2  1  0  0  0  0
 26  6  1  0  0  0  0
 27 13  2  0  0  0  0
 27 14  1  0  0  0  0
 27 23  1  0  0  0  0
 28 15  2  0  0  0  0
 28 16  1  0  0  0  0
 28 24  1  0  0  0  0
 29 19  1  0  0  0  0
 29 25  2  0  0  0  0
 30 17  2  0  0  0  0
 30 25  1  0  0  0  0
 31 23  1  0  0  0  0
 32 24  1  0  0  0  0
 33 18  2  0  0  0  0
 33 29  1  0  0  0  0
 34 20  1  0  0  0  0
 35 26  1  0  0  0  0
 36 34  1  0  0  0  0
 37 32  1  0  0  0  0
 38 35  1  0  0  0  0
 39 36  1  0  0  0  0
 40 31  1  0  0  0  0
 41 21  1  0  0  0  0
 41 38  2  0  0  0  0
 42 31  1  0  0  0  0
 42 37  2  0  0  0  0
 43 35  1  0  0  0  0
 43 39  2  0  0  0  0
 44  3  1  0  0  0  0
 44  4  1  0  0  0  0
 44 32  1  0  0  0  0
 45 22  1  0  0  0  0
 45 36  1  0  0  0  0
 45 40  1  0  0  0  0
 46 37  1  0  0  0  0
 47 38  1  0  0  0  0
 48 39  1  0  0  0  0
 49 40  2  0  0  0  0
 50  5  1  0  0  0  0
 50 33  1  0  0  0  0
 51 34  1  0  0  0  0
 51 30  1  0  0  0  0
M  END

HMDB0030205
     RDKit          3D
Jubanine A
100104  0  0  0  0  0  0  0  0999 V2000
   -3.5717    4.4321    1.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8182    3.2760    1.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0078    2.0586    1.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5277    2.1966    1.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3767    1.1742    0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4875    0.0953    0.5643 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1737   -1.0319    0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1018   -1.9949    1.3166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8399   -1.6264   -1.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3676   -3.0389   -1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6266   -3.4294   -2.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3356   -2.6527   -2.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4570   -1.8878   -1.2280 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6103   -1.4695   -0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5253   -0.7611    0.6237 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0345   -1.8647   -0.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2629   -3.2078   -0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968   -3.7702   -0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6343   -3.5600    0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8930   -4.1173    0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0378   -4.8887   -0.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9922   -5.1181   -1.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7898   -4.5499   -1.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9649   -0.9183   -0.0899 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8922    0.3292   -0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8830    0.6502   -1.3124 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7145    1.4118    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3666    2.1697   -0.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2083    3.3084   -0.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6288    4.5515   -0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3366    5.6395    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7077    5.5020    0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2856    4.2777    0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5528    3.1793   -0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6474    1.0575    1.1630 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9747    0.5812    2.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6748    0.1401    0.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7394   -3.1140   -1.4585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7817   -2.2221   -1.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7039   -2.8133   -0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8051   -2.1549    0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9737   -0.8700   -0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1144   -0.2131    0.2229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9999   -0.8377    1.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0672   -0.2355   -1.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9664   -0.9302   -1.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4498    1.1952   -1.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6909    2.2795   -1.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3399    2.5234   -1.1498 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3240    2.0117   -0.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0230    2.1821   -1.2152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4952    4.7684    0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3647    5.3633    1.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6939    4.3462    0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7079    3.6219    2.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9233    3.0545    1.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2807    1.3465    2.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0167    1.8842    0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1965    3.2073    2.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1484    1.4919    2.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4079    0.8072    0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4946   -1.8130    2.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1501   -0.9815   -1.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0581   -3.6323   -0.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2043   -3.2052   -3.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3932   -4.5113   -2.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2541   -1.9690   -3.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5518   -3.3116   -2.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2685   -1.9043   -1.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4904   -3.9542   -0.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1080   -3.1430    1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4800   -2.9534    1.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6806   -3.9180    0.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0054   -5.3283   -1.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1696   -5.7335   -2.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9301   -4.6820   -2.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856    0.7673   -2.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0095    2.1815    0.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5826    2.6104   -1.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9603    1.4382   -1.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5426    4.6385   -0.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9069    6.6078    0.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3452    6.3242    0.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3675    4.1724    0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0892    2.2312   -0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6280   -0.1926    2.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9069    1.4799    3.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9878    0.1565    2.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6030   -0.8633    1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6576    0.5594    1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7921    0.0937   -0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6275   -3.8487    0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5265   -2.5956    0.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3885   -1.7647    0.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8912   -0.2036    1.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5109   -1.1591    2.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2475   -0.5152   -2.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5576    1.3143   -1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2797    3.2373   -1.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8745    1.5347   -2.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 16 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 27 35  1  0
 35 36  1  0
 35 37  1  0
 10 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 42 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 50  5  1  0
 13  9  1  0
 23 18  1  0
 34 29  1  0
 46 39  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  0
  2 56  1  0
  3 57  1  0
  4 58  1  0
  4 59  1  0
  4 60  1  0
  5 61  1  0
  8 62  1  0
  9 63  1  0
 10 64  1  0
 11 65  1  0
 11 66  1  0
 12 67  1  0
 12 68  1  0
 16 69  1  0
 17 70  1  0
 17 71  1  0
 19 72  1  0
 20 73  1  0
 21 74  1  0
 22 75  1  0
 23 76  1  0
 26 77  1  0
 27 78  1  0
 28 79  1  0
 28 80  1  0
 30 81  1  0
 31 82  1  0
 32 83  1  0
 33 84  1  0
 34 85  1  0
 36 86  1  0
 36 87  1  0
 36 88  1  0
 37 89  1  0
 37 90  1  0
 37 91  1  0
 40 92  1  0
 41 93  1  0
 44 94  1  0
 44 95  1  0
 44 96  1  0
 46 97  1  0
 47 98  1  0
 48 99  1  0
 51100  1  0
M  END


  Mrv0541 06291317162D          

 51 55  0  0  0  0            999 V2000
    1.8297    5.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4847    4.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1850    3.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5412    3.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3166    2.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1367    5.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9817   -1.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4455    2.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737   -1.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2416   -0.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1856    1.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8974    2.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6255   -0.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6935   -0.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3776    1.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0893    2.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2374    0.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9305    1.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1142    3.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9192    0.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3801    3.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0993    0.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3373    0.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0214    1.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4622    1.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1777    4.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8855   -0.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8294    1.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1553    2.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5033    1.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5972    1.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4733    2.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8894    2.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856    1.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9118    4.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3685    2.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6652    2.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6049    4.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2598    3.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0491    1.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3390    4.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4053    1.3723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9529    3.5220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7332    3.1047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7589    1.6561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1171    2.7719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5638    5.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5120    3.4229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3090    2.6055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5824    2.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.9723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16 12  2  0  0  0  0
 18 17  1  0  0  0  0
 21 19  2  0  0  0  0
 22 20  1  0  0  0  0
 26  2  1  0  0  0  0
 26  6  1  0  0  0  0
 27 13  2  0  0  0  0
 27 14  1  0  0  0  0
 27 23  1  0  0  0  0
 28 15  2  0  0  0  0
 28 16  1  0  0  0  0
 28 24  1  0  0  0  0
 29 19  1  0  0  0  0
 29 25  2  0  0  0  0
 30 17  2  0  0  0  0
 30 25  1  0  0  0  0
 31 23  1  0  0  0  0
 32 24  1  0  0  0  0
 33 18  2  0  0  0  0
 33 29  1  0  0  0  0
 34 20  1  0  0  0  0
 35 26  1  0  0  0  0
 36 34  1  0  0  0  0
 37 32  1  0  0  0  0
 38 35  1  0  0  0  0
 39 36  1  0  0  0  0
 40 31  1  0  0  0  0
 41 21  1  0  0  0  0
 41 38  2  0  0  0  0
 42 31  1  0  0  0  0
 42 37  2  0  0  0  0
 43 35  1  0  0  0  0
 43 39  2  0  0  0  0
 44  3  1  0  0  0  0
 44  4  1  0  0  0  0
 44 32  1  0  0  0  0
 45 22  1  0  0  0  0
 45 36  1  0  0  0  0
 45 40  1  0  0  0  0
 46 37  1  0  0  0  0
 47 38  1  0  0  0  0
 48 39  1  0  0  0  0
 49 40  2  0  0  0  0
 50  5  1  0  0  0  0
 50 33  1  0  0  0  0
 51 34  1  0  0  0  0
 51 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030205

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C1\N=C(O)\C2C(CCN2C(=O)C(CC2=CC=CC=C2)\N=C(/O)C(CC2=CC=CC=C2)N(C)C)OC2=CC=C(OC)C(=C2)\C=C\N=C1\O

> <INCHI_IDENTIFIER>
InChI=1S/C40H49N5O6/c1-6-26(2)35-38(47)41-21-19-29-25-30(17-18-33(29)50-5)51-34-20-22-45(36(34)39(48)43-35)40(49)31(23-27-13-9-7-10-14-27)42-37(46)32(44(3)4)24-28-15-11-8-12-16-28/h7-19,21,25-26,31-32,34-36H,6,20,22-24H2,1-5H3,(H,41,47)(H,42,46)(H,43,48)/b21-19+

> <INCHI_KEY>
YDFMRHVTUVJMHS-XUTLUUPISA-N

> <FORMULA>
C40H49N5O6

> <MOLECULAR_WEIGHT>
695.847

> <EXACT_MASS>
695.368284325

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
74.1283822425911

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(Z)-N-{1-[(8Z,11E,13E)-10-(butan-2-yl)-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-1-oxo-3-phenylpropan-2-yl}-2-(dimethylamino)-3-phenylpropimidic acid

> <ALOGPS_LOGP>
4.70

> <JCHEM_LOGP>
3.8740699783364105

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
5.39246899377018

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.555046787127337

> <JCHEM_PKA_STRONGEST_BASIC>
8.256837489967717

> <JCHEM_POLAR_SURFACE_AREA>
139.78

> <JCHEM_REFRACTIVITY>
196.71020000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(Z)-N-{1-[(8Z,11E,13E)-8,11-dihydroxy-16-methoxy-10-(sec-butyl)-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-1-oxo-3-phenylpropan-2-yl}-2-(dimethylamino)-3-phenylpropimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030205
     RDKit          3D
Jubanine A
100104  0  0  0  0  0  0  0  0999 V2000
   -3.5717    4.4321    1.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8182    3.2760    1.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0078    2.0586    1.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5277    2.1966    1.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3767    1.1742    0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4875    0.0953    0.5643 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1737   -1.0319    0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1018   -1.9949    1.3166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8399   -1.6264   -1.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3676   -3.0389   -1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6266   -3.4294   -2.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3356   -2.6527   -2.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4570   -1.8878   -1.2280 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6103   -1.4695   -0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5253   -0.7611    0.6237 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0345   -1.8647   -0.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2629   -3.2078   -0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968   -3.7702   -0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6343   -3.5600    0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8930   -4.1173    0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0378   -4.8887   -0.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9922   -5.1181   -1.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7898   -4.5499   -1.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9649   -0.9183   -0.0899 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8922    0.3292   -0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8830    0.6502   -1.3124 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7145    1.4118    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3666    2.1697   -0.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2083    3.3084   -0.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6288    4.5515   -0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3366    5.6395    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7077    5.5020    0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2856    4.2777    0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5528    3.1793   -0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6474    1.0575    1.1630 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9747    0.5812    2.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6748    0.1401    0.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7394   -3.1140   -1.4585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7817   -2.2221   -1.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7039   -2.8133   -0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8051   -2.1549    0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9737   -0.8700   -0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1144   -0.2131    0.2229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9999   -0.8377    1.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0672   -0.2355   -1.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9664   -0.9302   -1.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4498    1.1952   -1.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6909    2.2795   -1.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3399    2.5234   -1.1498 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3240    2.0117   -0.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0230    2.1821   -1.2152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4952    4.7684    0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3647    5.3633    1.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6939    4.3462    0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7079    3.6219    2.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9233    3.0545    1.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2807    1.3465    2.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0167    1.8842    0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1965    3.2073    2.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1484    1.4919    2.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4079    0.8072    0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4946   -1.8130    2.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1501   -0.9815   -1.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0581   -3.6323   -0.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2043   -3.2052   -3.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3932   -4.5113   -2.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2541   -1.9690   -3.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5518   -3.3116   -2.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2685   -1.9043   -1.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4904   -3.9542   -0.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1080   -3.1430    1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4800   -2.9534    1.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6806   -3.9180    0.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0054   -5.3283   -1.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1696   -5.7335   -2.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9301   -4.6820   -2.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856    0.7673   -2.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0095    2.1815    0.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5826    2.6104   -1.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9603    1.4382   -1.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5426    4.6385   -0.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9069    6.6078    0.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3452    6.3242    0.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3675    4.1724    0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0892    2.2312   -0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6280   -0.1926    2.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9069    1.4799    3.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9878    0.1565    2.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6030   -0.8633    1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6576    0.5594    1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7921    0.0937   -0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6275   -3.8487    0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5265   -2.5956    0.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3885   -1.7647    0.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8912   -0.2036    1.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5109   -1.1591    2.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2475   -0.5152   -2.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5576    1.3143   -1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2797    3.2373   -1.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8745    1.5347   -2.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 16 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 27 35  1  0
 35 36  1  0
 35 37  1  0
 10 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 42 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 50  5  1  0
 13  9  1  0
 23 18  1  0
 34 29  1  0
 46 39  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  0
  2 56  1  0
  3 57  1  0
  4 58  1  0
  4 59  1  0
  4 60  1  0
  5 61  1  0
  8 62  1  0
  9 63  1  0
 10 64  1  0
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 12 67  1  0
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 19 72  1  0
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 31 82  1  0
 32 83  1  0
 33 84  1  0
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 36 86  1  0
 36 87  1  0
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 37 89  1  0
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 37 91  1  0
 40 92  1  0
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 44 94  1  0
 44 95  1  0
 44 96  1  0
 46 97  1  0
 47 98  1  0
 48 99  1  0
 51100  1  0
M  END

HEADER    PROTEIN                                 29-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-13         0                                  
HETATM    1  C   UNK     0       3.415  11.189   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.905   7.980   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.079   6.946   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.610   6.106   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.791   3.897   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.122  10.353   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.699  -2.663   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.165   4.115   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.191  -2.974   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.184  -1.202   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.680   2.653   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.142   5.266   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.168  -1.823   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.161  -0.051   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.172   2.342   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.633   4.955   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.910   1.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.204   2.226   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.680   6.005   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.583   1.859   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.310   6.707   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.052   1.689   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.630   0.789   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.640   3.183   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.463   3.631   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.198   8.815   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.653  -0.362   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.148   3.493   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.757   4.466   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.539   2.093   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.115   2.251   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.617   4.334   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.127   3.764   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.893   3.368   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.569   8.113   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.555   4.129   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.108   4.023   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.862   8.948   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.352   5.739   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.092   3.402   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0       6.233   8.245   0.000  0.00  0.00           N+0
HETATM   42  N   UNK     0      -2.623   2.562   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0       3.645   6.574   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0      -5.102   5.795   0.000  0.00  0.00           N+0
HETATM   45  N   UNK     0       1.417   3.091   0.000  0.00  0.00           N+0
HETATM   46  O   UNK     0      -2.085   5.174   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       4.786  10.486   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       0.956   6.389   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -0.577   4.864   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      10.420   4.599   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       4.620   1.815   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2   26                                                            
CONECT    3   44                                                            
CONECT    4   44                                                            
CONECT    5   50                                                            
CONECT    6    1   26                                                       
CONECT    7    9   10                                                       
CONECT    8   11   12                                                       
CONECT    9    7   13                                                       
CONECT   10    7   14                                                       
CONECT   11    8   15                                                       
CONECT   12    8   16                                                       
CONECT   13    9   27                                                       
CONECT   14   10   27                                                       
CONECT   15   11   28                                                       
CONECT   16   12   28                                                       
CONECT   17   18   30                                                       
CONECT   18   17   33                                                       
CONECT   19   21   29                                                       
CONECT   20   22   34                                                       
CONECT   21   19   41                                                       
CONECT   22   20   45                                                       
CONECT   23   27   31                                                       
CONECT   24   28   32                                                       
CONECT   25   29   30                                                       
CONECT   26    2    6   35                                                  
CONECT   27   13   14   23                                                  
CONECT   28   15   16   24                                                  
CONECT   29   19   25   33                                                  
CONECT   30   17   25   51                                                  
CONECT   31   23   40   42                                                  
CONECT   32   24   37   44                                                  
CONECT   33   18   29   50                                                  
CONECT   34   20   36   51                                                  
CONECT   35   26   38   43                                                  
CONECT   36   34   39   45                                                  
CONECT   37   32   42   46                                                  
CONECT   38   35   41   47                                                  
CONECT   39   36   43   48                                                  
CONECT   40   31   45   49                                                  
CONECT   41   21   38                                                       
CONECT   42   31   37                                                       
CONECT   43   35   39                                                       
CONECT   44    3    4   32                                                  
CONECT   45   22   36   40                                                  
CONECT   46   37                                                            
CONECT   47   38                                                            
CONECT   48   39                                                            
CONECT   49   40                                                            
CONECT   50    5   33                                                       
CONECT   51   34   30                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  110    0
END

COMPND    HMDB0030205
HETATM    1  C1  UNL     1      -3.572   4.432   1.013  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.818   3.276   1.911  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.008   2.059   1.728  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.528   2.197   1.834  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.377   1.174   0.534  1.00  0.00           C  
HETATM    6  N1  UNL     1      -2.487   0.095   0.564  1.00  0.00           N  
HETATM    7  C6  UNL     1      -2.174  -1.032   0.250  1.00  0.00           C  
HETATM    8  O1  UNL     1      -2.102  -1.995   1.317  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.840  -1.626  -1.062  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.368  -3.039  -1.227  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.627  -3.429  -2.476  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.336  -2.653  -2.424  1.00  0.00           C  
HETATM   13  N2  UNL     1      -0.457  -1.888  -1.228  1.00  0.00           N  
HETATM   14  C11 UNL     1       0.610  -1.470  -0.407  1.00  0.00           C  
HETATM   15  O2  UNL     1       0.525  -0.761   0.624  1.00  0.00           O  
HETATM   16  C12 UNL     1       2.034  -1.865  -0.730  1.00  0.00           C  
HETATM   17  C13 UNL     1       2.263  -3.208  -0.095  1.00  0.00           C  
HETATM   18  C14 UNL     1       3.597  -3.770  -0.341  1.00  0.00           C  
HETATM   19  C15 UNL     1       4.634  -3.560   0.505  1.00  0.00           C  
HETATM   20  C16 UNL     1       5.893  -4.117   0.250  1.00  0.00           C  
HETATM   21  C17 UNL     1       6.038  -4.889  -0.893  1.00  0.00           C  
HETATM   22  C18 UNL     1       4.992  -5.118  -1.774  1.00  0.00           C  
HETATM   23  C19 UNL     1       3.790  -4.550  -1.474  1.00  0.00           C  
HETATM   24  N3  UNL     1       2.965  -0.918  -0.090  1.00  0.00           N  
HETATM   25  C20 UNL     1       2.892   0.329  -0.376  1.00  0.00           C  
HETATM   26  O3  UNL     1       1.883   0.650  -1.312  1.00  0.00           O  
HETATM   27  C21 UNL     1       3.715   1.412   0.145  1.00  0.00           C  
HETATM   28  C22 UNL     1       4.367   2.170  -0.967  1.00  0.00           C  
HETATM   29  C23 UNL     1       5.208   3.308  -0.497  1.00  0.00           C  
HETATM   30  C24 UNL     1       4.629   4.551  -0.260  1.00  0.00           C  
HETATM   31  C25 UNL     1       5.337   5.639   0.147  1.00  0.00           C  
HETATM   32  C26 UNL     1       6.708   5.502   0.337  1.00  0.00           C  
HETATM   33  C27 UNL     1       7.286   4.278   0.105  1.00  0.00           C  
HETATM   34  C28 UNL     1       6.553   3.179  -0.310  1.00  0.00           C  
HETATM   35  N4  UNL     1       4.647   1.058   1.163  1.00  0.00           N  
HETATM   36  C29 UNL     1       3.975   0.581   2.371  1.00  0.00           C  
HETATM   37  C30 UNL     1       5.675   0.140   0.789  1.00  0.00           C  
HETATM   38  O4  UNL     1      -3.739  -3.114  -1.459  1.00  0.00           O  
HETATM   39  C31 UNL     1      -4.782  -2.222  -1.163  1.00  0.00           C  
HETATM   40  C32 UNL     1      -5.704  -2.813  -0.280  1.00  0.00           C  
HETATM   41  C33 UNL     1      -6.805  -2.155   0.179  1.00  0.00           C  
HETATM   42  C34 UNL     1      -6.974  -0.870  -0.263  1.00  0.00           C  
HETATM   43  O5  UNL     1      -8.114  -0.213   0.223  1.00  0.00           O  
HETATM   44  C35 UNL     1      -9.000  -0.838   1.096  1.00  0.00           C  
HETATM   45  C36 UNL     1      -6.067  -0.236  -1.153  1.00  0.00           C  
HETATM   46  C37 UNL     1      -4.966  -0.930  -1.607  1.00  0.00           C  
HETATM   47  C38 UNL     1      -6.450   1.195  -1.321  1.00  0.00           C  
HETATM   48  C39 UNL     1      -5.691   2.280  -1.254  1.00  0.00           C  
HETATM   49  N5  UNL     1      -4.340   2.523  -1.150  1.00  0.00           N  
HETATM   50  C40 UNL     1      -3.324   2.012  -0.665  1.00  0.00           C  
HETATM   51  O6  UNL     1      -2.023   2.182  -1.215  1.00  0.00           O  
HETATM   52  H1  UNL     1      -4.495   4.768   0.440  1.00  0.00           H  
HETATM   53  H2  UNL     1      -3.365   5.363   1.644  1.00  0.00           H  
HETATM   54  H3  UNL     1      -2.694   4.346   0.370  1.00  0.00           H  
HETATM   55  H4  UNL     1      -3.708   3.622   2.986  1.00  0.00           H  
HETATM   56  H5  UNL     1      -4.923   3.055   1.839  1.00  0.00           H  
HETATM   57  H6  UNL     1      -3.281   1.347   2.613  1.00  0.00           H  
HETATM   58  H7  UNL     1      -1.017   1.884   0.893  1.00  0.00           H  
HETATM   59  H8  UNL     1      -1.196   3.207   2.157  1.00  0.00           H  
HETATM   60  H9  UNL     1      -1.148   1.492   2.604  1.00  0.00           H  
HETATM   61  H10 UNL     1      -4.408   0.807   0.651  1.00  0.00           H  
HETATM   62  H11 UNL     1      -1.495  -1.813   2.100  1.00  0.00           H  
HETATM   63  H12 UNL     1      -2.150  -0.982  -1.931  1.00  0.00           H  
HETATM   64  H13 UNL     1      -2.058  -3.632  -0.382  1.00  0.00           H  
HETATM   65  H14 UNL     1      -2.204  -3.205  -3.401  1.00  0.00           H  
HETATM   66  H15 UNL     1      -1.393  -4.511  -2.513  1.00  0.00           H  
HETATM   67  H16 UNL     1      -0.254  -1.969  -3.319  1.00  0.00           H  
HETATM   68  H17 UNL     1       0.552  -3.312  -2.474  1.00  0.00           H  
HETATM   69  H18 UNL     1       2.269  -1.904  -1.774  1.00  0.00           H  
HETATM   70  H19 UNL     1       1.490  -3.954  -0.422  1.00  0.00           H  
HETATM   71  H20 UNL     1       2.108  -3.143   1.013  1.00  0.00           H  
HETATM   72  H21 UNL     1       4.480  -2.953   1.401  1.00  0.00           H  
HETATM   73  H22 UNL     1       6.681  -3.918   0.954  1.00  0.00           H  
HETATM   74  H23 UNL     1       7.005  -5.328  -1.100  1.00  0.00           H  
HETATM   75  H24 UNL     1       5.170  -5.733  -2.667  1.00  0.00           H  
HETATM   76  H25 UNL     1       2.930  -4.682  -2.110  1.00  0.00           H  
HETATM   77  H26 UNL     1       2.086   0.767  -2.302  1.00  0.00           H  
HETATM   78  H27 UNL     1       3.010   2.182   0.638  1.00  0.00           H  
HETATM   79  H28 UNL     1       3.583   2.610  -1.649  1.00  0.00           H  
HETATM   80  H29 UNL     1       4.960   1.438  -1.579  1.00  0.00           H  
HETATM   81  H30 UNL     1       3.543   4.639  -0.418  1.00  0.00           H  
HETATM   82  H31 UNL     1       4.907   6.608   0.335  1.00  0.00           H  
HETATM   83  H32 UNL     1       7.345   6.324   0.659  1.00  0.00           H  
HETATM   84  H33 UNL     1       8.367   4.172   0.256  1.00  0.00           H  
HETATM   85  H34 UNL     1       7.089   2.231  -0.488  1.00  0.00           H  
HETATM   86  H35 UNL     1       4.628  -0.193   2.816  1.00  0.00           H  
HETATM   87  H36 UNL     1       3.907   1.480   3.051  1.00  0.00           H  
HETATM   88  H37 UNL     1       2.988   0.156   2.186  1.00  0.00           H  
HETATM   89  H38 UNL     1       5.603  -0.863   1.263  1.00  0.00           H  
HETATM   90  H39 UNL     1       6.658   0.559   1.158  1.00  0.00           H  
HETATM   91  H40 UNL     1       5.792   0.094  -0.320  1.00  0.00           H  
HETATM   92  H41 UNL     1      -5.628  -3.849   0.092  1.00  0.00           H  
HETATM   93  H42 UNL     1      -7.526  -2.596   0.858  1.00  0.00           H  
HETATM   94  H43 UNL     1      -9.388  -1.765   0.603  1.00  0.00           H  
HETATM   95  H44 UNL     1      -9.891  -0.204   1.275  1.00  0.00           H  
HETATM   96  H45 UNL     1      -8.511  -1.159   2.047  1.00  0.00           H  
HETATM   97  H46 UNL     1      -4.247  -0.515  -2.395  1.00  0.00           H  
HETATM   98  H47 UNL     1      -7.558   1.314  -1.514  1.00  0.00           H  
HETATM   99  H48 UNL     1      -6.280   3.237  -1.309  1.00  0.00           H  
HETATM  100  H49 UNL     1      -1.874   1.535  -2.008  1.00  0.00           H  
CONECT    1    2   52   53   54
CONECT    2    3   55   56
CONECT    3    4    5   57
CONECT    4   58   59   60
CONECT    5    6   50   61
CONECT    6    7    7
CONECT    7    8    9
CONECT    8   62
CONECT    9   10   13   63
CONECT   10   11   38   64
CONECT   11   12   65   66
CONECT   12   13   67   68
CONECT   13   14
CONECT   14   15   15   16
CONECT   16   17   24   69
CONECT   17   18   70   71
CONECT   18   19   19   23
CONECT   19   20   72
CONECT   20   21   21   73
CONECT   21   22   74
CONECT   22   23   23   75
CONECT   23   76
CONECT   24   25   25
CONECT   25   26   27
CONECT   26   77
CONECT   27   28   35   78
CONECT   28   29   79   80
CONECT   29   30   30   34
CONECT   30   31   81
CONECT   31   32   32   82
CONECT   32   33   83
CONECT   33   34   34   84
CONECT   34   85
CONECT   35   36   37
CONECT   36   86   87   88
CONECT   37   89   90   91
CONECT   38   39
CONECT   39   40   40   46
CONECT   40   41   92
CONECT   41   42   42   93
CONECT   42   43   45
CONECT   43   44
CONECT   44   94   95   96
CONECT   45   46   46   47
CONECT   46   97
CONECT   47   48   48   98
CONECT   48   49   99
CONECT   49   50   50
CONECT   50   51
CONECT   51  100
END

HMDB0030205
     RDKit          3D
Jubanine A
100104  0  0  0  0  0  0  0  0999 V2000
   -3.5717    4.4321    1.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8182    3.2760    1.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0078    2.0586    1.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5277    2.1966    1.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3767    1.1742    0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4875    0.0953    0.5643 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1737   -1.0319    0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1018   -1.9949    1.3166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8399   -1.6264   -1.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3676   -3.0389   -1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6266   -3.4294   -2.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3356   -2.6527   -2.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4570   -1.8878   -1.2280 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6103   -1.4695   -0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5253   -0.7611    0.6237 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0345   -1.8647   -0.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2629   -3.2078   -0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968   -3.7702   -0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6343   -3.5600    0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8930   -4.1173    0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0378   -4.8887   -0.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9922   -5.1181   -1.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7898   -4.5499   -1.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9649   -0.9183   -0.0899 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8922    0.3292   -0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8830    0.6502   -1.3124 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7145    1.4118    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3666    2.1697   -0.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2083    3.3084   -0.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6288    4.5515   -0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3366    5.6395    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7077    5.5020    0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2856    4.2777    0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5528    3.1793   -0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6474    1.0575    1.1630 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9747    0.5812    2.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6748    0.1401    0.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7394   -3.1140   -1.4585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7817   -2.2221   -1.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7039   -2.8133   -0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8051   -2.1549    0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9737   -0.8700   -0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1144   -0.2131    0.2229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9999   -0.8377    1.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0672   -0.2355   -1.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9664   -0.9302   -1.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4498    1.1952   -1.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6909    2.2795   -1.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3399    2.5234   -1.1498 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3240    2.0117   -0.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0230    2.1821   -1.2152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4952    4.7684    0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3647    5.3633    1.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6939    4.3462    0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7079    3.6219    2.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9233    3.0545    1.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2807    1.3465    2.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0167    1.8842    0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1965    3.2073    2.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1484    1.4919    2.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4079    0.8072    0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4946   -1.8130    2.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1501   -0.9815   -1.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0581   -3.6323   -0.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2043   -3.2052   -3.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3932   -4.5113   -2.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2541   -1.9690   -3.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5518   -3.3116   -2.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2685   -1.9043   -1.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4904   -3.9542   -0.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1080   -3.1430    1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4800   -2.9534    1.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6806   -3.9180    0.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0054   -5.3283   -1.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1696   -5.7335   -2.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9301   -4.6820   -2.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856    0.7673   -2.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0095    2.1815    0.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5826    2.6104   -1.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9603    1.4382   -1.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5426    4.6385   -0.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9069    6.6078    0.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3452    6.3242    0.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3675    4.1724    0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0892    2.2312   -0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6280   -0.1926    2.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9069    1.4799    3.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9878    0.1565    2.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6030   -0.8633    1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6576    0.5594    1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7921    0.0937   -0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6275   -3.8487    0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5265   -2.5956    0.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3885   -1.7647    0.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8912   -0.2036    1.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5109   -1.1591    2.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2475   -0.5152   -2.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5576    1.3143   -1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2797    3.2373   -1.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8745    1.5347   -2.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 16 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 27 35  1  0
 35 36  1  0
 35 37  1  0
 10 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 42 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 50  5  1  0
 13  9  1  0
 23 18  1  0
 34 29  1  0
 46 39  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  0
  2 56  1  0
  3 57  1  0
  4 58  1  0
  4 59  1  0
  4 60  1  0
  5 61  1  0
  8 62  1  0
  9 63  1  0
 10 64  1  0
 11 65  1  0
 11 66  1  0
 12 67  1  0
 12 68  1  0
 16 69  1  0
 17 70  1  0
 17 71  1  0
 19 72  1  0
 20 73  1  0
 21 74  1  0
 22 75  1  0
 23 76  1  0
 26 77  1  0
 27 78  1  0
 28 79  1  0
 28 80  1  0
 30 81  1  0
 31 82  1  0
 32 83  1  0
 33 84  1  0
 34 85  1  0
 36 86  1  0
 36 87  1  0
 36 88  1  0
 37 89  1  0
 37 90  1  0
 37 91  1  0
 40 92  1  0
 41 93  1  0
 44 94  1  0
 44 95  1  0
 44 96  1  0
 46 97  1  0
 47 98  1  0
 48 99  1  0
 51100  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-{1-[(13E)-10-(butan-2-yl)-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-1-oxo-3-phenylpropan-2-yl}-2-(dimethylamino)-3-phenylpropanimidate	Generator

Chemical Formula

C₄₀H₄₉N₅O₆

Average Molecular Weight

695.847

Monoisotopic Molecular Weight

695.368284325

IUPAC Name

(Z)-N-{1-[(8Z,11E,13E)-10-(butan-2-yl)-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-1-oxo-3-phenylpropan-2-yl}-2-(dimethylamino)-3-phenylpropimidic acid

Traditional Name

(Z)-N-{1-[(8Z,11E,13E)-8,11-dihydroxy-16-methoxy-10-(sec-butyl)-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-1-oxo-3-phenylpropan-2-yl}-2-(dimethylamino)-3-phenylpropimidic acid

CAS Registry Number

60375-07-7

SMILES

CCC(C)C1\N=C(O)\C2C(CCN2C(=O)C(CC2=CC=CC=C2)\N=C(/O)C(CC2=CC=CC=C2)N(C)C)OC2=CC=C(OC)C(=C2)\C=C\N=C1\O

InChI Identifier

InChI=1S/C40H49N5O6/c1-6-26(2)35-38(47)41-21-19-29-25-30(17-18-33(29)50-5)51-34-20-22-45(36(34)39(48)43-35)40(49)31(23-27-13-9-7-10-14-27)42-37(46)32(44(3)4)24-28-15-11-8-12-16-28/h7-19,21,25-26,31-32,34-36H,6,20,22-24H2,1-5H3,(H,41,47)(H,42,46)(H,43,48)/b21-19+

InChI Key

YDFMRHVTUVJMHS-XUTLUUPISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Phenylalanine or derivatives
Macrolactam
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Amphetamine or derivatives
N-acylpyrrolidine
Anisole
Aralkylamine
Alkyl aryl ether
Fatty acyl
Benzenoid
Fatty amide
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Pyrrolidine
Tertiary amine
Carboxamide group
Amino acid or derivatives
Lactam
Tertiary aliphatic amine
Secondary carboxylic acid amide
Azacycle
Oxacycle
Ether
Organoheterocyclic compound
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Amine
Organopnictogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.003 g/L	ALOGPS
logP	4.7	ALOGPS
logP	3.87	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	4.56	ChemAxon
pKa (Strongest Basic)	8.26	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	139.78 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	196.71 m³·mol⁻¹	ChemAxon
Polarizability	74.13 Å³	ChemAxon
Number of Rings	5	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]+	248.519	30932474
DeepCCS	[M-H]-	246.694	30932474
DeepCCS	[M-2H]-	280.152	30932474
DeepCCS	[M+Na]+	254.24	30932474
AllCCS	[M+H]+	266.8	32859911
AllCCS	[M+H-H2O]+	266.2	32859911
AllCCS	[M+NH4]+	267.3	32859911
AllCCS	[M+Na]+	267.5	32859911
AllCCS	[M-H]-	238.3	32859911
AllCCS	[M+Na-2H]-	242.0	32859911
AllCCS	[M+HCOO]-	246.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Jubanine A	CCC(C)C1\N=C(O)\C2C(CCN2C(=O)C(CC2=CC=CC=C2)\N=C(/O)C(CC2=CC=CC=C2)N(C)C)OC2=CC=C(OC)C(=C2)\C=C\N=C1\O	6277.8	Standard polar	33892256
Jubanine A	CCC(C)C1\N=C(O)\C2C(CCN2C(=O)C(CC2=CC=CC=C2)\N=C(/O)C(CC2=CC=CC=C2)N(C)C)OC2=CC=C(OC)C(=C2)\C=C\N=C1\O	4964.3	Standard non polar	33892256
Jubanine A	CCC(C)C1\N=C(O)\C2C(CCN2C(=O)C(CC2=CC=CC=C2)\N=C(/O)C(CC2=CC=CC=C2)N(C)C)OC2=CC=C(OC)C(=C2)\C=C\N=C1\O	5228.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Jubanine A GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-4900101000-b48adf37e5612cc7a231	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jubanine A GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jubanine A GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jubanine A GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jubanine A GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jubanine A GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jubanine A GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jubanine A GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jubanine A GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jubanine A GC-MS (TBDMS_1_3) - 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 - Jubanine A 10V, Positive-QTOF	splash10-00kb-0302059000-af271ddabe3e9409f106	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jubanine A 20V, Positive-QTOF	splash10-00kb-0900020000-ce003cb5f8bf0c2db962	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jubanine A 40V, Positive-QTOF	splash10-0005-4901000000-79387cb4c5fdab345c2e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jubanine A 10V, Negative-QTOF	splash10-0006-0100009000-fd68c89f57fa0305ebca	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jubanine A 20V, Negative-QTOF	splash10-05i3-1718039000-4aa8181dc6762f2a90f9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jubanine A 40V, Negative-QTOF	splash10-0kft-3948152000-81e249ed2f0f13f54c97	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jubanine A 10V, Positive-QTOF	splash10-0002-0002119000-9ff00ba526801d0e978f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jubanine A 20V, Positive-QTOF	splash10-0f6t-3923456000-5855f83fcd64da706a62	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jubanine A 40V, Positive-QTOF	splash10-059y-5900000000-32fa76f89f577258d8a5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jubanine A 10V, Negative-QTOF	splash10-0006-0001019000-d90717b78192c1308ca0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jubanine A 20V, Negative-QTOF	splash10-00kf-1619184000-4b951b2fc93901e328a1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jubanine A 40V, Negative-QTOF	splash10-0006-1219110000-ec7eb83924160f912f64	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB002023

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

101316794

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Jubanine A (HMDB0030205)

MOL for HMDB0030205 (Jubanine A)

3D MOL for HMDB0030205 (Jubanine A)

3D SDF for HMDB0030205 (Jubanine A)

3D-SDF for HMDB0030205 (Jubanine A)

PDB for HMDB0030205 (Jubanine A)

3D PDB for HMDB0030205 (Jubanine A)

SMILES for HMDB0030205 (Jubanine A)

INCHI for HMDB0030205 (Jubanine A)

Structure for HMDB0030205 (Jubanine A)

3D Structure for HMDB0030205 (Jubanine A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra