Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:35:27 UTC

Update Date

2022-03-07 02:52:28 UTC

HMDB ID

HMDB0030206

Secondary Accession Numbers

HMDB30206

Metabolite Identification

Common Name

Jubanine B

Description

Jubanine B, also known as N-benzoyl H-acid, 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 B is a very strong basic compound (based on its pKa). Outside of the human body, jubanine b has been detected, but not quantified in, fruits. This could make jubanine b a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 05061305042D          

 54 59  0  0  0  0            999 V2000
   -0.6678    0.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6426   -0.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5993    0.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1502    2.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9768   -3.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8032   -2.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5500    2.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5753    3.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7658   -3.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3735   -3.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1999   -3.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6174   -1.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3749    2.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4002    3.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9516   -2.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5593   -2.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4109   -2.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8284   -1.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3921   -0.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1278   -0.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5259    1.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2518    0.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7459    2.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5644   -0.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6248    2.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5341   -1.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4361   -1.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    0.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3483   -2.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2252   -1.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4813    1.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7010   -0.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0246    2.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9309   -1.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2504   -0.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1724    0.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9993    0.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1745    0.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4497    2.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5387   -0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7747    1.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1167   -0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2746    2.9211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1998    2.2433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1419   -1.2513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8536   -0.3667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9057    0.0346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0499    3.6574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7244    0.1153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9498    1.5508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5134    0.3563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9082    0.9814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8027    0.1179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 15  9  1  0  0  0  0
 16 10  2  0  0  0  0
 17 11  1  0  0  0  0
 18 12  2  0  0  0  0
 20 19  1  0  0  0  0
 23 21  2  0  0  0  0
 24 22  1  0  0  0  0
 29 13  2  0  0  0  0
 29 14  1  0  0  0  0
 29 25  1  0  0  0  0
 30 15  2  0  0  0  0
 30 16  1  0  0  0  0
 30 26  1  0  0  0  0
 31 17  2  0  0  0  0
 31 18  1  0  0  0  0
 31 27  1  0  0  0  0
 32 21  1  0  0  0  0
 32 28  2  0  0  0  0
 33 19  2  0  0  0  0
 33 28  1  0  0  0  0
 34 25  1  0  0  0  0
 35 26  1  0  0  0  0
 36 27  1  0  0  0  0
 37 20  2  0  0  0  0
 37 32  1  0  0  0  0
 38 22  1  0  0  0  0
 39 38  1  0  0  0  0
 40 34  1  0  0  0  0
 41 36  1  0  0  0  0
 42 39  1  0  0  0  0
 43 35  1  0  0  0  0
 44 23  1  0  0  0  0
 44 40  2  0  0  0  0
 45 34  1  0  0  0  0
 45 42  2  0  0  0  0
 46 35  1  0  0  0  0
 46 41  2  0  0  0  0
 47  1  1  0  0  0  0
 47  2  1  0  0  0  0
 47 36  1  0  0  0  0
 48 24  1  0  0  0  0
 48 39  1  0  0  0  0
 48 43  1  0  0  0  0
 49 40  1  0  0  0  0
 50 41  1  0  0  0  0
 51 42  1  0  0  0  0
 52 43  2  0  0  0  0
 53  3  1  0  0  0  0
 53 37  1  0  0  0  0
 38 54  1  0  0  0  0
 54 33  1  0  0  0  0
M  END

HMDB0030206
     RDKit          3D
Jubanine B
101106  0  0  0  0  0  0  0  0999 V2000
   -5.1294   -4.8871    3.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5622   -3.7186    2.5183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0454   -3.3626    1.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1259   -4.2156    0.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6167   -3.8907   -0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9931   -2.7250   -1.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9381   -1.8690   -0.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4702   -2.1674    0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3947   -1.4520    1.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4228   -0.1600    1.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5544    0.8091    1.3697 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6741    1.0342    0.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9163    1.8503   -0.5831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2261    0.5494    0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5335    1.5864    1.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6523    2.9620    0.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7753    3.5488    0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9683    4.8613   -0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0358    5.6147    0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9225    5.0199    0.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7351    3.7255    1.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6122    0.4096   -0.6192 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3464    0.3574   -1.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6569    1.4777   -2.6326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7114   -0.7338   -2.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5311   -1.7786   -3.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3998   -2.7039   -3.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5890   -2.7637   -2.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5305   -1.3303   -1.9771 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5672   -0.8548   -1.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4573   -1.7107   -0.8863 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8533    0.5243   -0.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0522    1.4435   -2.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1948    0.9400   -2.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4623    1.4073   -2.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5533    0.9657   -3.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4351    0.0519   -4.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1581   -0.3909   -4.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0585    0.0363   -3.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0871    0.6642   -0.0692 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2921    0.1796    1.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2290   -0.5418    1.6671 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5655    0.3468    1.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4861    1.1675    0.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8009    1.4334    1.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9083    0.6430    1.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1043    0.9765    2.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2357    2.1193    2.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1240    2.9134    2.9676 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9390    2.5771    2.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1207   -0.8617    2.3504 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4925   -1.8381    1.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4809   -1.3566    3.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3228   -2.6337   -2.3831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7589   -5.0752    4.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0710   -4.8733    3.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2796   -5.8033    2.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8203   -5.1197    1.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8960   -4.6328   -0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2652   -0.9724   -1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2112   -2.0516    1.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1953    0.1867    2.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1389    1.4200   -1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2014   -0.3832    1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9026    1.5198    2.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4362    1.3556    1.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9140    3.0530   -0.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2770    5.3610   -0.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1604    6.6360   -0.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7617    5.5990    1.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4473    3.2869    2.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2395    1.2508   -3.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2438   -0.2425   -3.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0695   -1.4318   -4.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8183   -2.2130   -4.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8244   -3.6787   -3.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4500   -3.0705   -2.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0422   -3.3731   -1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0110    0.9030   -0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3558    2.4254   -1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1426    1.5908   -2.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108    2.1369   -1.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5719    1.3225   -3.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2995   -0.3059   -4.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0272   -1.1127   -5.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0550   -0.3231   -4.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9949   -0.2561    2.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3174    0.9842    2.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6710    0.7033   -0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9831    2.1368    0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8489   -0.2398    0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9927    0.3722    1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1692    2.3885    3.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2318    3.8011    3.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0976    3.2354    2.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8613   -2.7504    1.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5622   -2.1211    1.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5006   -1.4419    0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1620   -0.4940    4.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6101   -1.9611    3.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2038   -1.9911    4.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 14 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 32 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 43 51  1  0
 51 52  1  0
 51 53  1  0
 26 54  1  0
  8  3  1  0
 21 16  1  0
 29 25  1  0
 39 34  1  0
 50 45  1  0
 54  6  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  4 58  1  0
  5 59  1  0
  7 60  1  0
  9 61  1  0
 10 62  1  0
 13 63  1  0
 14 64  1  0
 15 65  1  0
 15 66  1  0
 17 67  1  0
 18 68  1  0
 19 69  1  0
 20 70  1  0
 21 71  1  0
 24 72  1  0
 25 73  1  0
 26 74  1  0
 27 75  1  0
 27 76  1  0
 28 77  1  0
 28 78  1  0
 32 79  1  0
 33 80  1  0
 33 81  1  0
 35 82  1  0
 36 83  1  0
 37 84  1  0
 38 85  1  0
 39 86  1  0
 42 87  1  0
 43 88  1  0
 44 89  1  0
 44 90  1  0
 46 91  1  0
 47 92  1  0
 48 93  1  0
 49 94  1  0
 50 95  1  0
 52 96  1  0
 52 97  1  0
 52 98  1  0
 53 99  1  0
 53100  1  0
 53101  1  0
M  END


  Mrv0541 05061305042D          

 54 59  0  0  0  0            999 V2000
   -0.6678    0.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6426   -0.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5993    0.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1502    2.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9768   -3.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8032   -2.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5500    2.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5753    3.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7658   -3.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3735   -3.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1999   -3.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6174   -1.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3749    2.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4002    3.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9516   -2.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5593   -2.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4109   -2.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8284   -1.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3921   -0.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1278   -0.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5259    1.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2518    0.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7459    2.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5644   -0.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6248    2.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5341   -1.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4361   -1.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    0.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3483   -2.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2252   -1.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4813    1.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7010   -0.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0246    2.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9309   -1.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2504   -0.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1724    0.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9993    0.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1745    0.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4497    2.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5387   -0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7747    1.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1167   -0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2746    2.9211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1998    2.2433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1419   -1.2513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8536   -0.3667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9057    0.0346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0499    3.6574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7244    0.1153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9498    1.5508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5134    0.3563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9082    0.9814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8027    0.1179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 15  9  1  0  0  0  0
 16 10  2  0  0  0  0
 17 11  1  0  0  0  0
 18 12  2  0  0  0  0
 20 19  1  0  0  0  0
 23 21  2  0  0  0  0
 24 22  1  0  0  0  0
 29 13  2  0  0  0  0
 29 14  1  0  0  0  0
 29 25  1  0  0  0  0
 30 15  2  0  0  0  0
 30 16  1  0  0  0  0
 30 26  1  0  0  0  0
 31 17  2  0  0  0  0
 31 18  1  0  0  0  0
 31 27  1  0  0  0  0
 32 21  1  0  0  0  0
 32 28  2  0  0  0  0
 33 19  2  0  0  0  0
 33 28  1  0  0  0  0
 34 25  1  0  0  0  0
 35 26  1  0  0  0  0
 36 27  1  0  0  0  0
 37 20  2  0  0  0  0
 37 32  1  0  0  0  0
 38 22  1  0  0  0  0
 39 38  1  0  0  0  0
 40 34  1  0  0  0  0
 41 36  1  0  0  0  0
 42 39  1  0  0  0  0
 43 35  1  0  0  0  0
 44 23  1  0  0  0  0
 44 40  2  0  0  0  0
 45 34  1  0  0  0  0
 45 42  2  0  0  0  0
 46 35  1  0  0  0  0
 46 41  2  0  0  0  0
 47  1  1  0  0  0  0
 47  2  1  0  0  0  0
 47 36  1  0  0  0  0
 48 24  1  0  0  0  0
 48 39  1  0  0  0  0
 48 43  1  0  0  0  0
 49 40  1  0  0  0  0
 50 41  1  0  0  0  0
 51 42  1  0  0  0  0
 52 43  2  0  0  0  0
 53  3  1  0  0  0  0
 53 37  1  0  0  0  0
 38 54  1  0  0  0  0
 54 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030206

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C2OC3CCN(C3\C(O)=N/C(CC3=CC=CC=C3)\C(O)=N/C=C/C1=C2)C(=O)C(CC1=CC=CC=C1)\N=C(/O)C(CC1=CC=CC=C1)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C43H47N5O6/c1-47(2)36(27-31-17-11-6-12-18-31)41(50)46-35(26-30-15-9-5-10-16-30)43(52)48-24-22-38-39(48)42(51)45-34(25-29-13-7-4-8-14-29)40(49)44-23-21-32-28-33(54-38)19-20-37(32)53-3/h4-21,23,28,34-36,38-39H,22,24-27H2,1-3H3,(H,44,49)(H,45,51)(H,46,50)/b23-21+

> <INCHI_KEY>
FJSKSYVNULWVAZ-XTQSDGFTSA-N

> <FORMULA>
C43H47N5O6

> <MOLECULAR_WEIGHT>
729.8632

> <EXACT_MASS>
729.352634261

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
77.59025258826667

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(Z)-N-{1-[(8E,11E,13E)-10-benzyl-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>
4.88

> <JCHEM_LOGP>
4.2015218436729755

> <ALOGPS_LOGS>
-5.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.355916346179986

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.540956476162247

> <JCHEM_PKA_STRONGEST_BASIC>
8.256657472794132

> <JCHEM_POLAR_SURFACE_AREA>
139.78

> <JCHEM_REFRACTIVITY>
207.73260000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(Z)-N-{1-[(8E,11E,13E)-10-benzyl-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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030206
     RDKit          3D
Jubanine B
101106  0  0  0  0  0  0  0  0999 V2000
   -5.1294   -4.8871    3.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5622   -3.7186    2.5183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0454   -3.3626    1.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1259   -4.2156    0.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6167   -3.8907   -0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9931   -2.7250   -1.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9381   -1.8690   -0.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4702   -2.1674    0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3947   -1.4520    1.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4228   -0.1600    1.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5544    0.8091    1.3697 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6741    1.0342    0.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9163    1.8503   -0.5831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2261    0.5494    0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5335    1.5864    1.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6523    2.9620    0.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7753    3.5488    0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9683    4.8613   -0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0358    5.6147    0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9225    5.0199    0.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7351    3.7255    1.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6122    0.4096   -0.6192 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3464    0.3574   -1.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6569    1.4777   -2.6326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7114   -0.7338   -2.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5311   -1.7786   -3.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3998   -2.7039   -3.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5890   -2.7637   -2.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5305   -1.3303   -1.9771 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5672   -0.8548   -1.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4573   -1.7107   -0.8863 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8533    0.5243   -0.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0522    1.4435   -2.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1948    0.9400   -2.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4623    1.4073   -2.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5533    0.9657   -3.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4351    0.0519   -4.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1581   -0.3909   -4.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0585    0.0363   -3.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0871    0.6642   -0.0692 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2921    0.1796    1.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2290   -0.5418    1.6671 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5655    0.3468    1.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4861    1.1675    0.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8009    1.4334    1.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9083    0.6430    1.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1043    0.9765    2.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2357    2.1193    2.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1240    2.9134    2.9676 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9390    2.5771    2.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1207   -0.8617    2.3504 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4925   -1.8381    1.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4809   -1.3566    3.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3228   -2.6337   -2.3831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7589   -5.0752    4.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0710   -4.8733    3.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2796   -5.8033    2.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8203   -5.1197    1.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8960   -4.6328   -0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2652   -0.9724   -1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2112   -2.0516    1.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1953    0.1867    2.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1389    1.4200   -1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2014   -0.3832    1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9026    1.5198    2.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4362    1.3556    1.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9140    3.0530   -0.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2770    5.3610   -0.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1604    6.6360   -0.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7617    5.5990    1.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4473    3.2869    2.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2395    1.2508   -3.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2438   -0.2425   -3.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0695   -1.4318   -4.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8183   -2.2130   -4.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8244   -3.6787   -3.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4500   -3.0705   -2.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0422   -3.3731   -1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0110    0.9030   -0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3558    2.4254   -1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1426    1.5908   -2.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108    2.1369   -1.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5719    1.3225   -3.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2995   -0.3059   -4.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0272   -1.1127   -5.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0550   -0.3231   -4.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9949   -0.2561    2.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3174    0.9842    2.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6710    0.7033   -0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9831    2.1368    0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8489   -0.2398    0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9927    0.3722    1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1692    2.3885    3.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2318    3.8011    3.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0976    3.2354    2.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8613   -2.7504    1.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5622   -2.1211    1.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5006   -1.4419    0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1620   -0.4940    4.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6101   -1.9611    3.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2038   -1.9911    4.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 14 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 32 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 43 51  1  0
 51 52  1  0
 51 53  1  0
 26 54  1  0
  8  3  1  0
 21 16  1  0
 29 25  1  0
 39 34  1  0
 50 45  1  0
 54  6  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  4 58  1  0
  5 59  1  0
  7 60  1  0
  9 61  1  0
 10 62  1  0
 13 63  1  0
 14 64  1  0
 15 65  1  0
 15 66  1  0
 17 67  1  0
 18 68  1  0
 19 69  1  0
 20 70  1  0
 21 71  1  0
 24 72  1  0
 25 73  1  0
 26 74  1  0
 27 75  1  0
 27 76  1  0
 28 77  1  0
 28 78  1  0
 32 79  1  0
 33 80  1  0
 33 81  1  0
 35 82  1  0
 36 83  1  0
 37 84  1  0
 38 85  1  0
 39 86  1  0
 42 87  1  0
 43 88  1  0
 44 89  1  0
 44 90  1  0
 46 91  1  0
 47 92  1  0
 48 93  1  0
 49 94  1  0
 50 95  1  0
 52 96  1  0
 52 97  1  0
 52 98  1  0
 53 99  1  0
 53100  1  0
 53101  1  0
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      -1.247   0.816   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.066  -1.134   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.052   0.991   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.147   5.589   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.690  -7.438   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.233  -4.585   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.893   4.242   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.941   6.909   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.163  -6.988   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.564  -6.387   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.106  -5.636   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.886  -3.085   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.433   4.215   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.480   6.882   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.510  -5.487   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.911  -4.887   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.634  -5.186   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.413  -2.635   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.932  -1.099   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.305  -0.403   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.182   3.514   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.937   0.085   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.726   4.015   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.654  -0.863   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.766   5.507   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.730  -2.936   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.814  -3.235   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.725   1.279   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.227   5.534   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.383  -4.437   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.287  -3.685   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.098   1.976   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.642  -0.259   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.513   4.160   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.604  -1.886   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.467  -1.735   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.388   1.135   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.465   1.493   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.926   1.520   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.306   5.480   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.006  -1.285   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.179   2.868   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.951  -0.385   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0       9.846   5.453   0.000  0.00  0.00           N+0
HETATM   45  N   UNK     0       5.973   4.187   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0       2.132  -2.336   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      -1.593  -0.685   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0       5.424   0.065   0.000  0.00  0.00           N+0
HETATM   49  O   UNK     0       7.560   6.827   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       1.352   0.215   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       3.640   2.895   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       2.825   0.665   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      14.762   1.832   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       8.965   0.220   0.000  0.00  0.00           O+0
CONECT    1   47                                                            
CONECT    2   47                                                            
CONECT    3   53                                                            
CONECT    4    7    8                                                       
CONECT    5    9   10                                                       
CONECT    6   11   12                                                       
CONECT    7    4   13                                                       
CONECT    8    4   14                                                       
CONECT    9    5   15                                                       
CONECT   10    5   16                                                       
CONECT   11    6   17                                                       
CONECT   12    6   18                                                       
CONECT   13    7   29                                                       
CONECT   14    8   29                                                       
CONECT   15    9   30                                                       
CONECT   16   10   30                                                       
CONECT   17   11   31                                                       
CONECT   18   12   31                                                       
CONECT   19   20   33                                                       
CONECT   20   19   37                                                       
CONECT   21   23   32                                                       
CONECT   22   24   38                                                       
CONECT   23   21   44                                                       
CONECT   24   22   48                                                       
CONECT   25   29   34                                                       
CONECT   26   30   35                                                       
CONECT   27   31   36                                                       
CONECT   28   32   33                                                       
CONECT   29   13   14   25                                                  
CONECT   30   15   16   26                                                  
CONECT   31   17   18   27                                                  
CONECT   32   21   28   37                                                  
CONECT   33   19   28   54                                                  
CONECT   34   25   40   45                                                  
CONECT   35   26   43   46                                                  
CONECT   36   27   41   47                                                  
CONECT   37   20   32   53                                                  
CONECT   38   22   39   54                                                  
CONECT   39   38   42   48                                                  
CONECT   40   34   44   49                                                  
CONECT   41   36   46   50                                                  
CONECT   42   39   45   51                                                  
CONECT   43   35   48   52                                                  
CONECT   44   23   40                                                       
CONECT   45   34   42                                                       
CONECT   46   35   41                                                       
CONECT   47    1    2   36                                                  
CONECT   48   24   39   43                                                  
CONECT   49   40                                                            
CONECT   50   41                                                            
CONECT   51   42                                                            
CONECT   52   43                                                            
CONECT   53    3   37                                                       
CONECT   54   38   33                                                       
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

COMPND    HMDB0030206
HETATM    1  C1  UNL     1      -5.129  -4.887   3.141  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.562  -3.719   2.518  1.00  0.00           O  
HETATM    3  C2  UNL     1      -5.045  -3.363   1.267  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.126  -4.216   0.728  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.617  -3.891  -0.481  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.993  -2.725  -1.196  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.938  -1.869  -0.631  1.00  0.00           C  
HETATM    8  C7  UNL     1      -5.470  -2.167   0.599  1.00  0.00           C  
HETATM    9  C8  UNL     1      -6.395  -1.452   1.480  1.00  0.00           C  
HETATM   10  C9  UNL     1      -6.423  -0.160   1.837  1.00  0.00           C  
HETATM   11  N1  UNL     1      -5.554   0.809   1.370  1.00  0.00           N  
HETATM   12  C10 UNL     1      -4.674   1.034   0.568  1.00  0.00           C  
HETATM   13  O2  UNL     1      -4.916   1.850  -0.583  1.00  0.00           O  
HETATM   14  C11 UNL     1      -3.226   0.549   0.585  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.533   1.586   1.465  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.652   2.962   0.961  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.775   3.549   0.107  1.00  0.00           C  
HETATM   18  C15 UNL     1      -1.968   4.861  -0.305  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.036   5.615   0.125  1.00  0.00           C  
HETATM   20  C17 UNL     1      -3.922   5.020   0.990  1.00  0.00           C  
HETATM   21  C18 UNL     1      -3.735   3.726   1.398  1.00  0.00           C  
HETATM   22  N2  UNL     1      -2.612   0.410  -0.619  1.00  0.00           N  
HETATM   23  C19 UNL     1      -2.346   0.357  -1.777  1.00  0.00           C  
HETATM   24  O3  UNL     1      -2.657   1.478  -2.633  1.00  0.00           O  
HETATM   25  C20 UNL     1      -1.711  -0.734  -2.522  1.00  0.00           C  
HETATM   26  C21 UNL     1      -2.531  -1.779  -3.123  1.00  0.00           C  
HETATM   27  C22 UNL     1      -1.400  -2.704  -3.670  1.00  0.00           C  
HETATM   28  C23 UNL     1      -0.589  -2.764  -2.363  1.00  0.00           C  
HETATM   29  N3  UNL     1      -0.530  -1.330  -1.977  1.00  0.00           N  
HETATM   30  C24 UNL     1       0.567  -0.855  -1.247  1.00  0.00           C  
HETATM   31  O4  UNL     1       1.457  -1.711  -0.886  1.00  0.00           O  
HETATM   32  C25 UNL     1       0.853   0.524  -0.829  1.00  0.00           C  
HETATM   33  C26 UNL     1       1.052   1.444  -2.040  1.00  0.00           C  
HETATM   34  C27 UNL     1       2.195   0.940  -2.848  1.00  0.00           C  
HETATM   35  C28 UNL     1       3.462   1.407  -2.552  1.00  0.00           C  
HETATM   36  C29 UNL     1       4.553   0.966  -3.269  1.00  0.00           C  
HETATM   37  C30 UNL     1       4.435   0.052  -4.299  1.00  0.00           C  
HETATM   38  C31 UNL     1       3.158  -0.391  -4.565  1.00  0.00           C  
HETATM   39  C32 UNL     1       2.059   0.036  -3.863  1.00  0.00           C  
HETATM   40  N4  UNL     1       2.087   0.664  -0.069  1.00  0.00           N  
HETATM   41  C33 UNL     1       2.292   0.180   1.096  1.00  0.00           C  
HETATM   42  O5  UNL     1       1.229  -0.542   1.667  1.00  0.00           O  
HETATM   43  C34 UNL     1       3.566   0.347   1.841  1.00  0.00           C  
HETATM   44  C35 UNL     1       4.486   1.168   0.984  1.00  0.00           C  
HETATM   45  C36 UNL     1       5.801   1.433   1.583  1.00  0.00           C  
HETATM   46  C37 UNL     1       6.908   0.643   1.433  1.00  0.00           C  
HETATM   47  C38 UNL     1       8.104   0.976   2.037  1.00  0.00           C  
HETATM   48  C39 UNL     1       8.236   2.119   2.817  1.00  0.00           C  
HETATM   49  C40 UNL     1       7.124   2.913   2.968  1.00  0.00           C  
HETATM   50  C41 UNL     1       5.939   2.577   2.365  1.00  0.00           C  
HETATM   51  N5  UNL     1       4.121  -0.862   2.350  1.00  0.00           N  
HETATM   52  C42 UNL     1       4.492  -1.838   1.380  1.00  0.00           C  
HETATM   53  C43 UNL     1       3.481  -1.357   3.525  1.00  0.00           C  
HETATM   54  O6  UNL     1      -3.323  -2.634  -2.383  1.00  0.00           O  
HETATM   55  H1  UNL     1      -5.759  -5.075   4.044  1.00  0.00           H  
HETATM   56  H2  UNL     1      -4.071  -4.873   3.442  1.00  0.00           H  
HETATM   57  H3  UNL     1      -5.280  -5.803   2.506  1.00  0.00           H  
HETATM   58  H4  UNL     1      -3.820  -5.120   1.257  1.00  0.00           H  
HETATM   59  H5  UNL     1      -2.896  -4.633  -0.858  1.00  0.00           H  
HETATM   60  H6  UNL     1      -5.265  -0.972  -1.262  1.00  0.00           H  
HETATM   61  H7  UNL     1      -7.211  -2.052   1.973  1.00  0.00           H  
HETATM   62  H8  UNL     1      -7.195   0.187   2.576  1.00  0.00           H  
HETATM   63  H9  UNL     1      -5.139   1.420  -1.461  1.00  0.00           H  
HETATM   64  H10 UNL     1      -3.201  -0.383   1.243  1.00  0.00           H  
HETATM   65  H11 UNL     1      -2.903   1.520   2.514  1.00  0.00           H  
HETATM   66  H12 UNL     1      -1.436   1.356   1.558  1.00  0.00           H  
HETATM   67  H13 UNL     1      -0.914   3.053  -0.286  1.00  0.00           H  
HETATM   68  H14 UNL     1      -1.277   5.361  -0.995  1.00  0.00           H  
HETATM   69  H15 UNL     1      -3.160   6.636  -0.211  1.00  0.00           H  
HETATM   70  H16 UNL     1      -4.762   5.599   1.335  1.00  0.00           H  
HETATM   71  H17 UNL     1      -4.447   3.287   2.077  1.00  0.00           H  
HETATM   72  H18 UNL     1      -3.239   1.251  -3.425  1.00  0.00           H  
HETATM   73  H19 UNL     1      -1.244  -0.243  -3.500  1.00  0.00           H  
HETATM   74  H20 UNL     1      -3.069  -1.432  -4.066  1.00  0.00           H  
HETATM   75  H21 UNL     1      -0.818  -2.213  -4.443  1.00  0.00           H  
HETATM   76  H22 UNL     1      -1.824  -3.679  -3.885  1.00  0.00           H  
HETATM   77  H23 UNL     1       0.450  -3.070  -2.576  1.00  0.00           H  
HETATM   78  H24 UNL     1      -1.042  -3.373  -1.593  1.00  0.00           H  
HETATM   79  H25 UNL     1      -0.011   0.903  -0.271  1.00  0.00           H  
HETATM   80  H26 UNL     1       1.356   2.425  -1.631  1.00  0.00           H  
HETATM   81  H27 UNL     1       0.143   1.591  -2.621  1.00  0.00           H  
HETATM   82  H28 UNL     1       3.611   2.137  -1.741  1.00  0.00           H  
HETATM   83  H29 UNL     1       5.572   1.323  -3.054  1.00  0.00           H  
HETATM   84  H30 UNL     1       5.300  -0.306  -4.875  1.00  0.00           H  
HETATM   85  H31 UNL     1       3.027  -1.113  -5.370  1.00  0.00           H  
HETATM   86  H32 UNL     1       1.055  -0.323  -4.083  1.00  0.00           H  
HETATM   87  H33 UNL     1       0.995  -0.256   2.629  1.00  0.00           H  
HETATM   88  H34 UNL     1       3.317   0.984   2.738  1.00  0.00           H  
HETATM   89  H35 UNL     1       4.671   0.703  -0.009  1.00  0.00           H  
HETATM   90  H36 UNL     1       3.983   2.137   0.801  1.00  0.00           H  
HETATM   91  H37 UNL     1       6.849  -0.240   0.844  1.00  0.00           H  
HETATM   92  H38 UNL     1       8.993   0.372   1.937  1.00  0.00           H  
HETATM   93  H39 UNL     1       9.169   2.388   3.294  1.00  0.00           H  
HETATM   94  H40 UNL     1       7.232   3.801   3.576  1.00  0.00           H  
HETATM   95  H41 UNL     1       5.098   3.235   2.516  1.00  0.00           H  
HETATM   96  H42 UNL     1       3.861  -2.750   1.487  1.00  0.00           H  
HETATM   97  H43 UNL     1       5.562  -2.121   1.601  1.00  0.00           H  
HETATM   98  H44 UNL     1       4.501  -1.442   0.355  1.00  0.00           H  
HETATM   99  H45 UNL     1       3.162  -0.494   4.143  1.00  0.00           H  
HETATM  100  H46 UNL     1       2.610  -1.961   3.221  1.00  0.00           H  
HETATM  101  H47 UNL     1       4.204  -1.991   4.099  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   58
CONECT    5    6    6   59
CONECT    6    7   54
CONECT    7    8    8   60
CONECT    8    9
CONECT    9   10   10   61
CONECT   10   11   62
CONECT   11   12   12
CONECT   12   13   14
CONECT   13   63
CONECT   14   15   22   64
CONECT   15   16   65   66
CONECT   16   17   17   21
CONECT   17   18   67
CONECT   18   19   19   68
CONECT   19   20   69
CONECT   20   21   21   70
CONECT   21   71
CONECT   22   23   23
CONECT   23   24   25
CONECT   24   72
CONECT   25   26   29   73
CONECT   26   27   54   74
CONECT   27   28   75   76
CONECT   28   29   77   78
CONECT   29   30
CONECT   30   31   31   32
CONECT   32   33   40   79
CONECT   33   34   80   81
CONECT   34   35   35   39
CONECT   35   36   82
CONECT   36   37   37   83
CONECT   37   38   84
CONECT   38   39   39   85
CONECT   39   86
CONECT   40   41   41
CONECT   41   42   43
CONECT   42   87
CONECT   43   44   51   88
CONECT   44   45   89   90
CONECT   45   46   46   50
CONECT   46   47   91
CONECT   47   48   48   92
CONECT   48   49   93
CONECT   49   50   50   94
CONECT   50   95
CONECT   51   52   53
CONECT   52   96   97   98
CONECT   53   99  100  101
END

HMDB0030206
     RDKit          3D
Jubanine B
101106  0  0  0  0  0  0  0  0999 V2000
   -5.1294   -4.8871    3.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5622   -3.7186    2.5183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0454   -3.3626    1.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1259   -4.2156    0.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6167   -3.8907   -0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9931   -2.7250   -1.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9381   -1.8690   -0.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4702   -2.1674    0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3947   -1.4520    1.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4228   -0.1600    1.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5544    0.8091    1.3697 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6741    1.0342    0.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9163    1.8503   -0.5831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2261    0.5494    0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5335    1.5864    1.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6523    2.9620    0.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7753    3.5488    0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9683    4.8613   -0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0358    5.6147    0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9225    5.0199    0.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7351    3.7255    1.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6122    0.4096   -0.6192 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3464    0.3574   -1.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6569    1.4777   -2.6326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7114   -0.7338   -2.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5311   -1.7786   -3.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3998   -2.7039   -3.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5890   -2.7637   -2.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5305   -1.3303   -1.9771 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5672   -0.8548   -1.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4573   -1.7107   -0.8863 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8533    0.5243   -0.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0522    1.4435   -2.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1948    0.9400   -2.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4623    1.4073   -2.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5533    0.9657   -3.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4351    0.0519   -4.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1581   -0.3909   -4.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0585    0.0363   -3.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0871    0.6642   -0.0692 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2921    0.1796    1.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2290   -0.5418    1.6671 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5655    0.3468    1.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4861    1.1675    0.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8009    1.4334    1.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9083    0.6430    1.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1043    0.9765    2.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2357    2.1193    2.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1240    2.9134    2.9676 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9390    2.5771    2.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1207   -0.8617    2.3504 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4925   -1.8381    1.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4809   -1.3566    3.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3228   -2.6337   -2.3831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7589   -5.0752    4.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0710   -4.8733    3.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2796   -5.8033    2.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8203   -5.1197    1.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8960   -4.6328   -0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2652   -0.9724   -1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2112   -2.0516    1.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1953    0.1867    2.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1389    1.4200   -1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2014   -0.3832    1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9026    1.5198    2.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4362    1.3556    1.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9140    3.0530   -0.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2770    5.3610   -0.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1604    6.6360   -0.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7617    5.5990    1.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4473    3.2869    2.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2395    1.2508   -3.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2438   -0.2425   -3.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0695   -1.4318   -4.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8183   -2.2130   -4.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8244   -3.6787   -3.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4500   -3.0705   -2.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0422   -3.3731   -1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0110    0.9030   -0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3558    2.4254   -1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1426    1.5908   -2.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108    2.1369   -1.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5719    1.3225   -3.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2995   -0.3059   -4.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0272   -1.1127   -5.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0550   -0.3231   -4.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9949   -0.2561    2.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3174    0.9842    2.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6710    0.7033   -0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9831    2.1368    0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8489   -0.2398    0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9927    0.3722    1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1692    2.3885    3.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2318    3.8011    3.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0976    3.2354    2.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8613   -2.7504    1.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5622   -2.1211    1.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5006   -1.4419    0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1620   -0.4940    4.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6101   -1.9611    3.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2038   -1.9911    4.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 14 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 32 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 43 51  1  0
 51 52  1  0
 51 53  1  0
 26 54  1  0
  8  3  1  0
 21 16  1  0
 29 25  1  0
 39 34  1  0
 50 45  1  0
 54  6  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  4 58  1  0
  5 59  1  0
  7 60  1  0
  9 61  1  0
 10 62  1  0
 13 63  1  0
 14 64  1  0
 15 65  1  0
 15 66  1  0
 17 67  1  0
 18 68  1  0
 19 69  1  0
 20 70  1  0
 21 71  1  0
 24 72  1  0
 25 73  1  0
 26 74  1  0
 27 75  1  0
 27 76  1  0
 28 77  1  0
 28 78  1  0
 32 79  1  0
 33 80  1  0
 33 81  1  0
 35 82  1  0
 36 83  1  0
 37 84  1  0
 38 85  1  0
 39 86  1  0
 42 87  1  0
 43 88  1  0
 44 89  1  0
 44 90  1  0
 46 91  1  0
 47 92  1  0
 48 93  1  0
 49 94  1  0
 50 95  1  0
 52 96  1  0
 52 97  1  0
 52 98  1  0
 53 99  1  0
 53100  1  0
 53101  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-(Benzoylamino)-5-hydroxy-2,7-naphthalenedisulfonic acid	HMDB
4-(Benzoylamino)-5-hydroxynaphthalene-2,7-disulphonic acid	HMDB
4-Benzamido-5-hydroxy-2,7-naphthalenedisulfonic acid	HMDB
8-(Benzoylamino)-1-hydroxy-3,6-naphthalenedisulfonic acid	HMDB
8-Benzamido-1-hydroxy-3,6-naphthalenedisulfonic acid	HMDB
8-Benzamido-1-naphthol-3,6-disulfonic acid	HMDB
N-Benzoyl H-acid	HMDB
N-Benzoyl-H acid	HMDB
N-{1-[(13E)-10-benzyl-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

C₄₃H₄₇N₅O₆

Average Molecular Weight

729.8632

Monoisotopic Molecular Weight

729.352634261

IUPAC Name

(Z)-N-{1-[(8E,11E,13E)-10-benzyl-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

CAS Registry Number

60375-08-8

SMILES

COC1=CC=C2OC3CCN(C3\C(O)=N/C(CC3=CC=CC=C3)\C(O)=N/C=C/C1=C2)C(=O)C(CC1=CC=CC=C1)\N=C(/O)C(CC1=CC=CC=C1)N(C)C

InChI Identifier

InChI=1S/C43H47N5O6/c1-47(2)36(27-31-17-11-6-12-18-31)41(50)46-35(26-30-15-9-5-10-16-30)43(52)48-24-22-38-39(48)42(51)45-34(25-29-13-7-4-8-14-29)40(49)44-23-21-32-28-33(54-38)19-20-37(32)53-3/h4-21,23,28,34-36,38-39H,22,24-27H2,1-3H3,(H,44,49)(H,45,51)(H,46,50)/b23-21+

InChI Key

FJSKSYVNULWVAZ-XTQSDGFTSA-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

Not Available

Substituents

Not Available

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0030206)

Cellular substructure

Membrane (HMDB: HMDB0030206)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030206)

Source

Endogenous

Endogenous (HMDB: HMDB0030206)

Plant

Plant (HMDB: HMDB0030206)

Exogenous

Food

Food (HMDB: HMDB0030206)

Fruit

Fruits (FooDB: FOOD00871)

Process

Not Available

Role

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	0.0018 g/L	ALOGPS
logP	4.88	ALOGPS
logP	4.2	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	4.54	ChemAxon
pKa (Strongest Basic)	8.26	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	139.78 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	207.73 m³·mol⁻¹	ChemAxon
Polarizability	77.59 Å³	ChemAxon
Number of Rings	6	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]+	257.577	30932474
DeepCCS	[M-H]-	255.752	30932474
DeepCCS	[M-2H]-	289.218	30932474
DeepCCS	[M+Na]+	263.183	30932474
AllCCS	[M+H]+	272.0	32859911
AllCCS	[M+H-H2O]+	271.6	32859911
AllCCS	[M+NH4]+	272.4	32859911
AllCCS	[M+Na]+	272.5	32859911
AllCCS	[M-H]-	246.7	32859911
AllCCS	[M+Na-2H]-	250.0	32859911
AllCCS	[M+HCOO]-	253.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Jubanine B	COC1=CC=C2OC3CCN(C3\C(O)=N/C(CC3=CC=CC=C3)\C(O)=N/C=C/C1=C2)C(=O)C(CC1=CC=CC=C1)\N=C(/O)C(CC1=CC=CC=C1)N(C)C	6923.8	Standard polar	33892256
Jubanine B	COC1=CC=C2OC3CCN(C3\C(O)=N/C(CC3=CC=CC=C3)\C(O)=N/C=C/C1=C2)C(=O)C(CC1=CC=CC=C1)\N=C(/O)C(CC1=CC=CC=C1)N(C)C	5318.1	Standard non polar	33892256
Jubanine B	COC1=CC=C2OC3CCN(C3\C(O)=N/C(CC3=CC=CC=C3)\C(O)=N/C=C/C1=C2)C(=O)C(CC1=CC=CC=C1)\N=C(/O)C(CC1=CC=CC=C1)N(C)C	5694.0	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 B GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-1900102000-8573b226bfd45928a17d	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jubanine B GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jubanine B GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jubanine B GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jubanine B GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jubanine B GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jubanine B GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jubanine B GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jubanine B GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jubanine B 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 B 10V, Positive-QTOF	splash10-0kaj-0411381900-250c6b7b1c72fee4e970	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jubanine B 20V, Positive-QTOF	splash10-0002-0911010000-762017ea4d38a267a504	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jubanine B 40V, Positive-QTOF	splash10-0002-0911000000-6660df47b936d95ff333	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jubanine B 10V, Negative-QTOF	splash10-004r-0305233900-6833190e3c594b22bb9e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jubanine B 20V, Negative-QTOF	splash10-06tr-1503559500-3f816cadf8c1bfe65ab8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jubanine B 40V, Negative-QTOF	splash10-0007-8922443000-0c921ac174d457baad84	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jubanine B 10V, Negative-QTOF	splash10-004i-0000000900-ecadd90a60012c7ca76c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jubanine B 20V, Negative-QTOF	splash10-0fb9-2410592700-f808672fa2f3596048d9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jubanine B 40V, Negative-QTOF	splash10-0006-4109710000-8119c48c62fb1fb47bc5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jubanine B 10V, Positive-QTOF	splash10-001i-0000000900-958bc20c208bdc3ef05d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jubanine B 20V, Positive-QTOF	splash10-001i-3933443700-2e89e78a576a6e7a8fe3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jubanine B 40V, Positive-QTOF	splash10-055f-6900000100-433e5c78955eab25f05a	2021-09-24	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

FDB002024

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

101316795

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 B (HMDB0030206)

MOL for HMDB0030206 (Jubanine B)

3D MOL for HMDB0030206 (Jubanine B)

3D SDF for HMDB0030206 (Jubanine B)

3D-SDF for HMDB0030206 (Jubanine B)

PDB for HMDB0030206 (Jubanine B)

3D PDB for HMDB0030206 (Jubanine B)

SMILES for HMDB0030206 (Jubanine B)

INCHI for HMDB0030206 (Jubanine B)

Structure for HMDB0030206 (Jubanine B)

3D Structure for HMDB0030206 (Jubanine B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra