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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:26:27 UTC

Update Date

2022-03-07 02:56:23 UTC

HMDB ID

HMDB0039899

Secondary Accession Numbers

HMDB39899

Metabolite Identification

Common Name

15-Epibetanidin 5-[E-feruloyl-(->3)-apiosyl-(1->2)-glucoside]

Description

5-Butyl-4-ethylthiazole belongs to the class of organic compounds known as 4,5-disubstituted thiazoles. 4,5-disubstituted thiazoles are compounds containing a thiazole ring substituted at positions 4 and 5 only. 5-Butyl-4-ethylthiazole is a strong basic compound (based on its pKa).

Structure

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


  Mrv0541 05061311282D          

 61 66  0  0  0  0            999 V2000
   11.7979    6.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7855    3.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3644    3.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5392    3.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6970    3.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -4.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -3.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2043    4.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8484    3.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5159    1.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1181    3.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -3.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780   -4.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190   -4.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6254    4.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9580    4.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9433    3.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2964    2.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0300   -5.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880   -4.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1034    2.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6710   -5.1170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.7812   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0415    3.3127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3791    4.7055    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2758    3.9975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6833    2.7371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751   -6.3432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370   -5.3870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429   -5.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -4.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0442    5.6753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9638    1.0290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8571    2.6921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  6  7  1  0  0  0  0
 17  2  1  0  0  0  0
 17  3  1  0  0  0  0
 17 10  2  0  0  0  0
 18  6  2  0  0  0  0
 18  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19 11  1  0  0  0  0
 19 12  2  0  0  0  0
 20  8  2  0  0  0  0
 21  9  1  0  0  0  0
 22 13  2  0  0  0  0
 22 19  1  0  0  0  0
 23 11  1  0  0  0  0
 24  4  1  0  0  0  0
 25 13  1  0  0  0  0
 26 10  1  0  0  0  0
 26 24  2  0  0  0  0
 27 12  1  0  0  0  0
 27 25  2  0  0  0  0
 28 14  1  0  0  0  0
  5 29  1  0  0  0  0
 30 28  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 34 20  1  0  0  0  0
 35 21  1  0  0  0  0
 36 23  1  0  0  0  0
 37 32  1  0  0  0  0
 38 33  1  0  0  0  0
 39 15  1  0  0  0  0
 39 16  1  0  0  0  0
 39 33  1  0  0  0  0
 40 20  1  0  0  0  0
 40 21  1  0  0  0  0
 41  7  2  0  0  0  0
 41 22  1  0  0  0  0
 41 23  1  0  0  0  0
 42 14  1  0  0  0  0
 43 15  1  0  0  0  0
 44 24  1  0  0  0  0
 45 25  1  0  0  0  0
 46 29  2  0  0  0  0
 47 30  1  0  0  0  0
 48 31  1  0  0  0  0
 49 33  1  0  0  0  0
 50 34  2  0  0  0  0
 51 34  1  0  0  0  0
 52 35  2  0  0  0  0
 53 35  1  0  0  0  0
 54 36  2  0  0  0  0
 55 36  1  0  0  0  0
 56  1  1  0  0  0  0
 56 26  1  0  0  0  0
 57 16  1  0  0  0  0
 57 38  1  0  0  0  0
 58 27  1  0  0  0  0
 58 37  1  0  0  0  0
 59 28  1  0  0  0  0
 59 37  1  0  0  0  0
 60 32  1  0  0  0  0
 60 38  1  0  0  0  0
 61 29  1  0  0  0  0
 61 39  1  0  0  0  0
M  CHG  2  41   1  44  -1
M  END

HMDB0039899
     RDKit          3D
15-Epibetanidin 5-[E-feruloyl-(->3)-apiosyl-(1->2)-glucoside]
103108  0  0  0  0  0  0  0  0999 V2000
   10.0532    6.0732    1.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2436    5.5126    1.3031 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1086    4.1792    0.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8466    3.6353    0.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6851    2.3224    0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4400    1.6348    0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1644    0.3799    0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8625   -0.1668    0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0332    0.7893    1.1267 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3977   -1.4340    0.7006 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0772   -1.6291    1.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0365   -1.1384    2.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0534   -1.8080    3.3559 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5152   -2.9923    1.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6810   -3.0144    0.0695 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8443   -1.8060    0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9604   -1.7759   -0.4564 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990   -1.8168   -1.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0107   -0.5877   -1.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7050   -0.5739   -0.0612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0330   -0.6778    0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3414   -0.8284    1.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6323   -0.9724    2.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6410   -0.9623    1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4002   -0.8276   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0592   -0.6767   -0.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8786   -0.5357   -2.0388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9130   -1.2677    1.7515 N   0  0  0  0  0  4  0  0  0  0  0  0
   -7.0210   -0.8107    1.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2535    0.0394    0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5168    0.3370   -0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7210    1.2438   -1.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7582    0.9666   -2.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0083    1.8003   -3.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0021    1.4168   -4.0106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2778    2.9066   -3.5427 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6202   -0.0450   -1.6710 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9456   -0.2498   -0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6534   -1.5207   -0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3676   -2.6269   -0.5419 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7938   -1.4757    0.7852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6754   -0.2624    0.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4928   -2.0548    2.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4369   -2.2521    3.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0005   -2.3512    5.1525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8202   -2.3546    3.7474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2973   -1.1997    3.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6524    0.5342   -1.6321 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1756    0.4994   -2.8961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2283    1.6188   -2.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8516    1.7823   -4.1260 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8673   -0.7486   -3.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865   -0.8692   -4.7083 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2671   -2.0330   -2.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0980   -3.1016   -2.8905 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0320   -0.8475    0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4913   -0.5317   -0.8399 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7536    1.8057   -0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9983    2.3368   -0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1425    3.6739    0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4275    4.2313   -0.0674 O   0  0  0  0  0  1  0  0  0  0  0  0
   10.1788    7.1724    2.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7992    5.6141    2.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2180    6.0010    1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0408    4.0776    1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6086    2.3127    0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9803   -0.2641    0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0665   -1.4166    3.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2449   -0.0730    2.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8572   -1.2061    3.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -3.8163    1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7740   -3.0829    2.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6344   -2.1283    1.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2153   -2.5849   -0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6925   -0.8478   -2.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5086   -0.8101    2.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1208   -0.8197   -0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5785   -0.5139   -2.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9515   -1.1640    1.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5018    0.5409   -0.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1036    2.0695   -1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8022    3.7732   -3.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0683   -0.6662   -2.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5787    0.6237    0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6484   -1.0451    0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7615    0.1817    1.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4586   -1.3796    0.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0637   -3.0481    2.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0905   -3.1535    3.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5569   -0.3829    3.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6562   -1.9713    3.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4402    0.7527   -3.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8525    2.5440   -2.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0371    1.2414   -2.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2754    1.4459   -4.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9553   -0.6538   -3.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6286   -1.8323   -4.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3295   -2.2077   -3.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6795   -3.9193   -3.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
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 55 99  1  0
 56100  1  0
 57101  1  0
 58102  1  0
 59103  1  0
M  CHG  2  28   1  61  -1
M  END


  Mrv0541 05061311282D          

 61 66  0  0  0  0            999 V2000
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  4  2  2  0  0  0  0
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  6  7  1  0  0  0  0
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  5 29  1  0  0  0  0
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 41  7  2  0  0  0  0
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 60 32  1  0  0  0  0
 60 38  1  0  0  0  0
 61 29  1  0  0  0  0
 61 39  1  0  0  0  0
M  CHG  2  41   1  44  -1
M  END
> <DATABASE_ID>
HMDB0039899

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C([O-])C=CC(\C=C\C(=O)OC2(CO)COC(OC3C(O)C(O)C(CO)OC3OC3=C(O)C=C4C(CC(C(O)=O)\[N+]4=C\C=C4/CC(NC(=C4)C(O)=O)C(O)=O)=C3)C2O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C39H42N2O20/c1-56-26-10-17(2-4-24(26)44)3-5-29(46)61-39(15-43)16-57-38(33(39)49)60-32-31(48)30(47)28(14-42)59-37(32)58-27-12-19-11-23(36(54)55)41(22(19)13-25(27)45)7-6-18-8-20(34(50)51)40-21(9-18)35(52)53/h2-8,10,12-13,21,23,28,30-33,37-38,42-43,47-49H,9,11,14-16H2,1H3,(H5,44,45,46,50,51,52,53,54,55)

> <INCHI_KEY>
TWFHWAJPRJAJTL-UHFFFAOYSA-N

> <FORMULA>
C39H42N2O20

> <MOLECULAR_WEIGHT>
858.7522

> <EXACT_MASS>
858.233091794

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
84.31062842268173

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1Z)-2-carboxy-1-{2-[(4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-5-[(4,5-dihydroxy-3-{[3-hydroxy-4-(hydroxymethyl)-4-{[(2E)-3-(3-methoxy-4-oxidophenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-6-hydroxy-2,3-dihydro-1H-1λ⁵-indol-1-ylium

> <ALOGPS_LOGP>
0.68

> <JCHEM_LOGP>
-4.082507393805079

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.127820424543706

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4553869818951517

> <JCHEM_PKA_STRONGEST_BASIC>
-3.685838534164164

> <JCHEM_POLAR_SURFACE_AREA>
343.8300000000001

> <JCHEM_REFRACTIVITY>
224.10100000000017

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1Z)-2-carboxy-1-{2-[(4E)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene}-5-[(4,5-dihydroxy-3-{[3-hydroxy-4-(hydroxymethyl)-4-{[(2E)-3-(3-methoxy-4-oxidophenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-6-hydroxy-2,3-dihydro-1H-1λ⁵-indol-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039899
     RDKit          3D
15-Epibetanidin 5-[E-feruloyl-(->3)-apiosyl-(1->2)-glucoside]
103108  0  0  0  0  0  0  0  0999 V2000
   10.0532    6.0732    1.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2436    5.5126    1.3031 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1086    4.1792    0.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8466    3.6353    0.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6851    2.3224    0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4400    1.6348    0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.7582    0.9666   -2.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0083    1.8003   -3.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.6202   -0.0450   -1.6710 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9456   -0.2498   -0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6534   -1.5207   -0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3676   -2.6269   -0.5419 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7938   -1.4757    0.7852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6754   -0.2624    0.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4928   -2.0548    2.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4369   -2.2521    3.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0005   -2.3512    5.1525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8202   -2.3546    3.7474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2973   -1.1997    3.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6524    0.5342   -1.6321 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1756    0.4994   -2.8961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2283    1.6188   -2.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8516    1.7823   -4.1260 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8673   -0.7486   -3.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865   -0.8692   -4.7083 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2671   -2.0330   -2.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0980   -3.1016   -2.8905 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0320   -0.8475    0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4913   -0.5317   -0.8399 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7536    1.8057   -0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9983    2.3368   -0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1425    3.6739    0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4275    4.2313   -0.0674 O   0  0  0  0  0  1  0  0  0  0  0  0
   10.1788    7.1724    2.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7992    5.6141    2.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2180    6.0010    1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0408    4.0776    1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6086    2.3127    0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9803   -0.2641    0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0665   -1.4166    3.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2449   -0.0730    2.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8572   -1.2061    3.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -3.8163    1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7740   -3.0829    2.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6344   -2.1283    1.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2153   -2.5849   -0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6925   -0.8478   -2.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5086   -0.8101    2.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1208   -0.8197   -0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5785   -0.5139   -2.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9515   -1.1640    1.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5018    0.5409   -0.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1036    2.0695   -1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8022    3.7732   -3.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0683   -0.6662   -2.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5787    0.6237    0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6484   -1.0451    0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7615    0.1817    1.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4586   -1.3796    0.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0637   -3.0481    2.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0905   -3.1535    3.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5569   -0.3829    3.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6562   -1.9713    3.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4402    0.7527   -3.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8525    2.5440   -2.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0371    1.2414   -2.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2754    1.4459   -4.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9553   -0.6538   -3.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6286   -1.8323   -4.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3295   -2.2077   -3.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6795   -3.9193   -3.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8153    0.0470    1.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3282   -1.0375   -0.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6206    0.7574   -0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8474    1.9776   -0.9978 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 24 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 33 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 38 42  1  0
 28 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 43 47  1  0
 19 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 49 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 16 56  1  0
 56 57  1  0
  5 58  2  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 60  3  1  0
 56 11  1  0
 54 18  1  0
 26 21  1  0
 42 31  1  0
 47 23  1  0
  1 62  1  0
  1 63  1  0
  1 64  1  0
  4 65  1  0
  6 66  1  0
  7 67  1  0
 12 68  1  0
 12 69  1  0
 13 70  1  0
 14 71  1  0
 14 72  1  0
 16 73  1  0
 18 74  1  0
 19 75  1  0
 22 76  1  0
 25 77  1  0
 27 78  1  0
 29 79  1  0
 30 80  1  0
 32 81  1  0
 36 82  1  0
 37 83  1  0
 38 84  1  0
 41 85  1  0
 42 86  1  0
 42 87  1  0
 43 88  1  0
 46 89  1  0
 47 90  1  0
 47 91  1  0
 49 92  1  0
 50 93  1  0
 50 94  1  0
 51 95  1  0
 52 96  1  0
 53 97  1  0
 54 98  1  0
 55 99  1  0
 56100  1  0
 57101  1  0
 58102  1  0
 59103  1  0
M  CHG  2  28   1  61  -1
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      22.023  11.220   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.133   5.999   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.480   6.278   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.540   6.626   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.234   7.183   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.680  -5.158   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.235  -7.767   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.698  -6.943   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.048   8.436   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.259  -4.383   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.784   5.864   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.030   3.065   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.887   6.904   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.204  -6.622   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.759  -9.231   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.222  -8.407   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      21.701   8.157   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.455   9.062   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.259  -2.843   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.827   6.557   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.592  -2.073   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.592  -0.533   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.259   0.237   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.753   4.079   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.789 -10.376   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.284  -8.727   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.320  -1.303   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.925  -0.533   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.592   2.547   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.260   4.399   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0       1.253  -9.552   0.000  0.00  0.00           N+0
HETATM   41  N   UNK     0       2.126  -2.549   0.000  0.00  0.00           N+1
HETATM   42  O   UNK     0       8.925  -5.153   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      11.277   6.184   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      23.108   8.784   0.000  0.00  0.00           O-1
HETATM   45  O   UNK     0       7.591  -2.843   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      13.581   7.462   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      12.926  -2.843   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      12.926   0.237   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      10.609   5.109   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       3.314 -11.841   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       5.296 -10.056   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -1.760 -10.192   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -2.315  -7.583   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -1.090  -2.636   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -1.090   0.031   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      20.616  10.594   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      12.999   1.921   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       7.591   0.237   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       8.925  -2.073   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      10.259   1.777   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      14.667   5.025   0.000  0.00  0.00           O+0
CONECT    1   56                                                            
CONECT    2    4   17                                                       
CONECT    3    5   17                                                       
CONECT    4    2   24                                                       
CONECT    5    3   29                                                       
CONECT    6    7   18                                                       
CONECT    7    6   41                                                       
CONECT    8   18   20                                                       
CONECT    9   18   21                                                       
CONECT   10   17   26                                                       
CONECT   11   19   23                                                       
CONECT   12   19   27                                                       
CONECT   13   22   25                                                       
CONECT   14   28   42                                                       
CONECT   15   39   43                                                       
CONECT   16   39   57                                                       
CONECT   17    2    3   10                                                  
CONECT   18    6    8    9                                                  
CONECT   19   11   12   22                                                  
CONECT   20    8   34   40                                                  
CONECT   21    9   35   40                                                  
CONECT   22   13   19   41                                                  
CONECT   23   11   36   41                                                  
CONECT   24    4   26   44                                                  
CONECT   25   13   27   45                                                  
CONECT   26   10   24   56                                                  
CONECT   27   12   25   58                                                  
CONECT   28   14   30   59                                                  
CONECT   29    5   46   61                                                  
CONECT   30   28   31   47                                                  
CONECT   31   30   32   48                                                  
CONECT   32   31   37   60                                                  
CONECT   33   38   39   49                                                  
CONECT   34   20   50   51                                                  
CONECT   35   21   52   53                                                  
CONECT   36   23   54   55                                                  
CONECT   37   32   58   59                                                  
CONECT   38   33   57   60                                                  
CONECT   39   15   16   33   61                                             
CONECT   40   20   21                                                       
CONECT   41    7   22   23                                                  
CONECT   42   14                                                            
CONECT   43   15                                                            
CONECT   44   24                                                            
CONECT   45   25                                                            
CONECT   46   29                                                            
CONECT   47   30                                                            
CONECT   48   31                                                            
CONECT   49   33                                                            
CONECT   50   34                                                            
CONECT   51   34                                                            
CONECT   52   35                                                            
CONECT   53   35                                                            
CONECT   54   36                                                            
CONECT   55   36                                                            
CONECT   56    1   26                                                       
CONECT   57   16   38                                                       
CONECT   58   27   37                                                       
CONECT   59   28   37                                                       
CONECT   60   32   38                                                       
CONECT   61   29   39                                                       
MASTER        0    0    0    0    0    0    0    0   61    0  132    0
END

COMPND    HMDB0039899
HETATM    1  C1  UNL     1      10.053   6.073   1.805  1.00  0.00           C  
HETATM    2  O1  UNL     1      11.244   5.513   1.303  1.00  0.00           O  
HETATM    3  C2  UNL     1      11.109   4.179   0.698  1.00  0.00           C  
HETATM    4  C3  UNL     1       9.847   3.635   0.858  1.00  0.00           C  
HETATM    5  C4  UNL     1       9.685   2.322   0.289  1.00  0.00           C  
HETATM    6  C5  UNL     1       8.440   1.635   0.543  1.00  0.00           C  
HETATM    7  C6  UNL     1       8.164   0.380   0.404  1.00  0.00           C  
HETATM    8  C7  UNL     1       6.862  -0.167   0.725  1.00  0.00           C  
HETATM    9  O2  UNL     1       6.033   0.789   1.127  1.00  0.00           O  
HETATM   10  O3  UNL     1       6.398  -1.434   0.701  1.00  0.00           O  
HETATM   11  C8  UNL     1       5.077  -1.629   1.199  1.00  0.00           C  
HETATM   12  C9  UNL     1       5.036  -1.138   2.657  1.00  0.00           C  
HETATM   13  O4  UNL     1       6.053  -1.808   3.356  1.00  0.00           O  
HETATM   14  C10 UNL     1       4.515  -2.992   1.212  1.00  0.00           C  
HETATM   15  O5  UNL     1       3.681  -3.014   0.069  1.00  0.00           O  
HETATM   16  C11 UNL     1       2.844  -1.806   0.412  1.00  0.00           C  
HETATM   17  O6  UNL     1       1.960  -1.776  -0.456  1.00  0.00           O  
HETATM   18  C12 UNL     1       0.999  -1.817  -1.243  1.00  0.00           C  
HETATM   19  C13 UNL     1       0.011  -0.588  -1.263  1.00  0.00           C  
HETATM   20  O7  UNL     1      -0.705  -0.574  -0.061  1.00  0.00           O  
HETATM   21  C14 UNL     1      -2.033  -0.678   0.133  1.00  0.00           C  
HETATM   22  C15 UNL     1      -2.341  -0.828   1.591  1.00  0.00           C  
HETATM   23  C16 UNL     1      -3.632  -0.972   2.064  1.00  0.00           C  
HETATM   24  C17 UNL     1      -4.641  -0.962   1.053  1.00  0.00           C  
HETATM   25  C18 UNL     1      -4.400  -0.828  -0.158  1.00  0.00           C  
HETATM   26  C19 UNL     1      -3.059  -0.677  -0.695  1.00  0.00           C  
HETATM   27  O8  UNL     1      -2.879  -0.536  -2.039  1.00  0.00           O  
HETATM   28  N1  UNL     1      -5.913  -1.268   1.752  1.00  0.00           N1+
HETATM   29  C20 UNL     1      -7.021  -0.811   1.343  1.00  0.00           C  
HETATM   30  C21 UNL     1      -7.253   0.039   0.246  1.00  0.00           C  
HETATM   31  C22 UNL     1      -8.517   0.337  -0.121  1.00  0.00           C  
HETATM   32  C23 UNL     1      -8.721   1.244  -1.278  1.00  0.00           C  
HETATM   33  C24 UNL     1      -9.758   0.967  -2.104  1.00  0.00           C  
HETATM   34  C25 UNL     1     -10.008   1.800  -3.260  1.00  0.00           C  
HETATM   35  O9  UNL     1     -11.002   1.417  -4.011  1.00  0.00           O  
HETATM   36  O10 UNL     1      -9.278   2.907  -3.543  1.00  0.00           O  
HETATM   37  N2  UNL     1     -10.620  -0.045  -1.671  1.00  0.00           N  
HETATM   38  C26 UNL     1     -10.946  -0.250  -0.248  1.00  0.00           C  
HETATM   39  C27 UNL     1     -11.653  -1.521  -0.054  1.00  0.00           C  
HETATM   40  O11 UNL     1     -11.368  -2.627  -0.542  1.00  0.00           O  
HETATM   41  O12 UNL     1     -12.794  -1.476   0.785  1.00  0.00           O  
HETATM   42  C28 UNL     1      -9.675  -0.262   0.554  1.00  0.00           C  
HETATM   43  C29 UNL     1      -5.493  -2.055   2.885  1.00  0.00           C  
HETATM   44  C30 UNL     1      -6.437  -2.252   3.942  1.00  0.00           C  
HETATM   45  O13 UNL     1      -6.001  -2.351   5.153  1.00  0.00           O  
HETATM   46  O14 UNL     1      -7.820  -2.355   3.747  1.00  0.00           O  
HETATM   47  C31 UNL     1      -4.297  -1.200   3.345  1.00  0.00           C  
HETATM   48  O15 UNL     1       0.652   0.534  -1.632  1.00  0.00           O  
HETATM   49  C32 UNL     1       1.176   0.499  -2.896  1.00  0.00           C  
HETATM   50  C33 UNL     1       2.228   1.619  -2.910  1.00  0.00           C  
HETATM   51  O16 UNL     1       2.852   1.782  -4.126  1.00  0.00           O  
HETATM   52  C34 UNL     1       1.867  -0.749  -3.313  1.00  0.00           C  
HETATM   53  O17 UNL     1       1.787  -0.869  -4.708  1.00  0.00           O  
HETATM   54  C35 UNL     1       1.267  -2.033  -2.726  1.00  0.00           C  
HETATM   55  O18 UNL     1       2.098  -3.102  -2.890  1.00  0.00           O  
HETATM   56  C36 UNL     1       4.032  -0.848   0.435  1.00  0.00           C  
HETATM   57  O19 UNL     1       4.491  -0.532  -0.840  1.00  0.00           O  
HETATM   58  C37 UNL     1      10.754   1.806  -0.327  1.00  0.00           C  
HETATM   59  C38 UNL     1      11.998   2.337  -0.497  1.00  0.00           C  
HETATM   60  C39 UNL     1      12.143   3.674   0.105  1.00  0.00           C  
HETATM   61  O20 UNL     1      13.427   4.231  -0.067  1.00  0.00           O1-
HETATM   62  H1  UNL     1      10.179   7.172   2.032  1.00  0.00           H  
HETATM   63  H2  UNL     1       9.799   5.614   2.792  1.00  0.00           H  
HETATM   64  H3  UNL     1       9.218   6.001   1.110  1.00  0.00           H  
HETATM   65  H4  UNL     1       9.041   4.078   1.320  1.00  0.00           H  
HETATM   66  H5  UNL     1       7.609   2.313   0.884  1.00  0.00           H  
HETATM   67  H6  UNL     1       8.980  -0.264   0.021  1.00  0.00           H  
HETATM   68  H7  UNL     1       4.067  -1.417   3.129  1.00  0.00           H  
HETATM   69  H8  UNL     1       5.245  -0.073   2.691  1.00  0.00           H  
HETATM   70  H9  UNL     1       6.857  -1.206   3.361  1.00  0.00           H  
HETATM   71  H10 UNL     1       5.196  -3.816   1.239  1.00  0.00           H  
HETATM   72  H11 UNL     1       3.774  -3.083   2.109  1.00  0.00           H  
HETATM   73  H12 UNL     1       2.634  -2.128   1.473  1.00  0.00           H  
HETATM   74  H13 UNL     1       0.215  -2.585  -0.946  1.00  0.00           H  
HETATM   75  H14 UNL     1      -0.692  -0.848  -2.068  1.00  0.00           H  
HETATM   76  H15 UNL     1      -1.509  -0.810   2.218  1.00  0.00           H  
HETATM   77  H16 UNL     1      -5.121  -0.820  -0.996  1.00  0.00           H  
HETATM   78  H17 UNL     1      -3.578  -0.514  -2.759  1.00  0.00           H  
HETATM   79  H18 UNL     1      -7.951  -1.164   1.909  1.00  0.00           H  
HETATM   80  H19 UNL     1      -6.502   0.541  -0.307  1.00  0.00           H  
HETATM   81  H20 UNL     1      -8.104   2.069  -1.447  1.00  0.00           H  
HETATM   82  H21 UNL     1      -9.802   3.773  -3.803  1.00  0.00           H  
HETATM   83  H22 UNL     1     -11.068  -0.666  -2.361  1.00  0.00           H  
HETATM   84  H23 UNL     1     -11.579   0.624   0.046  1.00  0.00           H  
HETATM   85  H24 UNL     1     -13.648  -1.045   0.382  1.00  0.00           H  
HETATM   86  H25 UNL     1      -9.761   0.182   1.576  1.00  0.00           H  
HETATM   87  H26 UNL     1      -9.459  -1.380   0.725  1.00  0.00           H  
HETATM   88  H27 UNL     1      -5.064  -3.048   2.520  1.00  0.00           H  
HETATM   89  H28 UNL     1      -8.090  -3.153   3.140  1.00  0.00           H  
HETATM   90  H29 UNL     1      -4.557  -0.383   3.983  1.00  0.00           H  
HETATM   91  H30 UNL     1      -3.656  -1.971   3.883  1.00  0.00           H  
HETATM   92  H31 UNL     1       0.440   0.753  -3.716  1.00  0.00           H  
HETATM   93  H32 UNL     1       1.853   2.544  -2.433  1.00  0.00           H  
HETATM   94  H33 UNL     1       3.037   1.241  -2.204  1.00  0.00           H  
HETATM   95  H34 UNL     1       2.275   1.446  -4.842  1.00  0.00           H  
HETATM   96  H35 UNL     1       2.955  -0.654  -3.054  1.00  0.00           H  
HETATM   97  H36 UNL     1       1.629  -1.832  -4.999  1.00  0.00           H  
HETATM   98  H37 UNL     1       0.329  -2.208  -3.286  1.00  0.00           H  
HETATM   99  H38 UNL     1       1.680  -3.919  -3.274  1.00  0.00           H  
HETATM  100  H39 UNL     1       3.815   0.047   1.057  1.00  0.00           H  
HETATM  101  H40 UNL     1       5.328  -1.038  -0.996  1.00  0.00           H  
HETATM  102  H41 UNL     1      10.621   0.757  -0.790  1.00  0.00           H  
HETATM  103  H42 UNL     1      12.847   1.978  -0.998  1.00  0.00           H  
CONECT    1    2   62   63   64
CONECT    2    3
CONECT    3    4    4   60
CONECT    4    5   65
CONECT    5    6   58   58
CONECT    6    7    7   66
CONECT    7    8   67
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   14   56
CONECT   12   13   68   69
CONECT   13   70
CONECT   14   15   71   72
CONECT   15   16
CONECT   16   17   56   73
CONECT   17   18
CONECT   18   19   54   74
CONECT   19   20   48   75
CONECT   20   21
CONECT   21   22   22   26
CONECT   22   23   76
CONECT   23   24   24   47
CONECT   24   25   28
CONECT   25   26   26   77
CONECT   26   27
CONECT   27   78
CONECT   28   29   29   43
CONECT   29   30   79
CONECT   30   31   31   80
CONECT   31   32   42
CONECT   32   33   33   81
CONECT   33   34   37
CONECT   34   35   35   36
CONECT   36   82
CONECT   37   38   83
CONECT   38   39   42   84
CONECT   39   40   40   41
CONECT   41   85
CONECT   42   86   87
CONECT   43   44   47   88
CONECT   44   45   45   46
CONECT   46   89
CONECT   47   90   91
CONECT   48   49
CONECT   49   50   52   92
CONECT   50   51   93   94
CONECT   51   95
CONECT   52   53   54   96
CONECT   53   97
CONECT   54   55   98
CONECT   55   99
CONECT   56   57  100
CONECT   57  101
CONECT   58   59  102
CONECT   59   60   60  103
CONECT   60   61
END

HMDB0039899
     RDKit          3D
15-Epibetanidin 5-[E-feruloyl-(->3)-apiosyl-(1->2)-glucoside]
103108  0  0  0  0  0  0  0  0999 V2000
   10.0532    6.0732    1.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2436    5.5126    1.3031 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1086    4.1792    0.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8466    3.6353    0.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6851    2.3224    0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4400    1.6348    0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1644    0.3799    0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8625   -0.1668    0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0332    0.7893    1.1267 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3977   -1.4340    0.7006 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0772   -1.6291    1.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0365   -1.1384    2.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0534   -1.8080    3.3559 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5152   -2.9923    1.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6810   -3.0144    0.0695 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8443   -1.8060    0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9604   -1.7759   -0.4564 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990   -1.8168   -1.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0107   -0.5877   -1.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7050   -0.5739   -0.0612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0330   -0.6778    0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3414   -0.8284    1.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6323   -0.9724    2.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6410   -0.9623    1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4002   -0.8276   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0592   -0.6767   -0.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8786   -0.5357   -2.0388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9130   -1.2677    1.7515 N   0  0  0  0  0  4  0  0  0  0  0  0
   -7.0210   -0.8107    1.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2535    0.0394    0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5168    0.3370   -0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7210    1.2438   -1.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7582    0.9666   -2.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0083    1.8003   -3.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0021    1.4168   -4.0106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2778    2.9066   -3.5427 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6202   -0.0450   -1.6710 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9456   -0.2498   -0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6534   -1.5207   -0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3676   -2.6269   -0.5419 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7938   -1.4757    0.7852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6754   -0.2624    0.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4928   -2.0548    2.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4369   -2.2521    3.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0005   -2.3512    5.1525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8202   -2.3546    3.7474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2973   -1.1997    3.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6524    0.5342   -1.6321 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1756    0.4994   -2.8961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2283    1.6188   -2.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8516    1.7823   -4.1260 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8673   -0.7486   -3.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865   -0.8692   -4.7083 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2671   -2.0330   -2.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0980   -3.1016   -2.8905 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0320   -0.8475    0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4913   -0.5317   -0.8399 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7536    1.8057   -0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9983    2.3368   -0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1425    3.6739    0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4275    4.2313   -0.0674 O   0  0  0  0  0  1  0  0  0  0  0  0
   10.1788    7.1724    2.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7992    5.6141    2.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2180    6.0010    1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0408    4.0776    1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6086    2.3127    0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9803   -0.2641    0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0665   -1.4166    3.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2449   -0.0730    2.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8572   -1.2061    3.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -3.8163    1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7740   -3.0829    2.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6344   -2.1283    1.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2153   -2.5849   -0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6925   -0.8478   -2.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5086   -0.8101    2.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1208   -0.8197   -0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5785   -0.5139   -2.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9515   -1.1640    1.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5018    0.5409   -0.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1036    2.0695   -1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8022    3.7732   -3.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0683   -0.6662   -2.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5787    0.6237    0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6484   -1.0451    0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7615    0.1817    1.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4586   -1.3796    0.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0637   -3.0481    2.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0905   -3.1535    3.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5569   -0.3829    3.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6562   -1.9713    3.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4402    0.7527   -3.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8525    2.5440   -2.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0371    1.2414   -2.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2754    1.4459   -4.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9553   -0.6538   -3.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6286   -1.8323   -4.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3295   -2.2077   -3.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6795   -3.9193   -3.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8153    0.0470    1.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3282   -1.0375   -0.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6206    0.7574   -0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8474    1.9776   -0.9978 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 24 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 33 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 38 42  1  0
 28 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 43 47  1  0
 19 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 49 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 16 56  1  0
 56 57  1  0
  5 58  2  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 60  3  1  0
 56 11  1  0
 54 18  1  0
 26 21  1  0
 42 31  1  0
 47 23  1  0
  1 62  1  0
  1 63  1  0
  1 64  1  0
  4 65  1  0
  6 66  1  0
  7 67  1  0
 12 68  1  0
 12 69  1  0
 13 70  1  0
 14 71  1  0
 14 72  1  0
 16 73  1  0
 18 74  1  0
 19 75  1  0
 22 76  1  0
 25 77  1  0
 27 78  1  0
 29 79  1  0
 30 80  1  0
 32 81  1  0
 36 82  1  0
 37 83  1  0
 38 84  1  0
 41 85  1  0
 42 86  1  0
 42 87  1  0
 43 88  1  0
 46 89  1  0
 47 90  1  0
 47 91  1  0
 49 92  1  0
 50 93  1  0
 50 94  1  0
 51 95  1  0
 52 96  1  0
 53 97  1  0
 54 98  1  0
 55 99  1  0
 56100  1  0
 57101  1  0
 58102  1  0
 59103  1  0
M  CHG  2  28   1  61  -1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₉H₄₂N₂O₂₀

Average Molecular Weight

858.7522

Monoisotopic Molecular Weight

858.233091794

IUPAC Name

(1Z)-2-carboxy-1-{2-[(4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-5-[(4,5-dihydroxy-3-{[3-hydroxy-4-(hydroxymethyl)-4-{[(2E)-3-(3-methoxy-4-oxidophenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-6-hydroxy-2,3-dihydro-1H-1λ⁵-indol-1-ylium

Traditional Name

(1Z)-2-carboxy-1-{2-[(4E)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene}-5-[(4,5-dihydroxy-3-{[3-hydroxy-4-(hydroxymethyl)-4-{[(2E)-3-(3-methoxy-4-oxidophenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-6-hydroxy-2,3-dihydro-1H-1λ⁵-indol-1-ylium

CAS Registry Number

Not Available

SMILES

COC1=C([O-])C=CC(\C=C\C(=O)OC2(CO)COC(OC3C(O)C(O)C(CO)OC3OC3=C(O)C=C4C(CC(C(O)=O)\[N+]4=C\C=C4/CC(NC(=C4)C(O)=O)C(O)=O)=C3)C2O)=C1

InChI Identifier

InChI=1S/C39H42N2O20/c1-56-26-10-17(2-4-24(26)44)3-5-29(46)61-39(15-43)16-57-38(33(39)49)60-32-31(48)30(47)28(14-42)59-37(32)58-27-12-19-11-23(36(54)55)41(22(19)13-25(27)45)7-6-18-8-20(34(50)51)40-21(9-18)35(52)53/h2-8,10,12-13,21,23,28,30-33,37-38,42-43,47-49H,9,11,14-16H2,1H3,(H5,44,45,46,50,51,52,53,54,55)

InChI Key

TWFHWAJPRJAJTL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 4,5-disubstituted thiazoles. 4,5-Disubstituted thiazoles are compounds containing a thiazole ring substituted at positions 4 and 5 only.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Thiazoles

Direct Parent

4,5-disubstituted thiazoles

Alternative Parents

Substituents

4,5-disubstituted 1,3-thiazole
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039899)
Cytoplasm (HMDB: HMDB0039899)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039899)

Source

Exogenous

Food

Food (HMDB: HMDB0039899)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0039899)

Not Available

Nutrient (HMDB: HMDB0039899)

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	0.11 g/L	ALOGPS
logP	0.68	ALOGPS
logP	-4.1	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	1.46	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	343.83 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	224.1 m³·mol⁻¹	ChemAxon
Polarizability	84.31 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]+	295.248	30932474
DeepCCS	[M-H]-	293.132	30932474
DeepCCS	[M-2H]-	326.465	30932474
DeepCCS	[M+Na]+	301.161	30932474
AllCCS	[M+H]+	265.9	32859911
AllCCS	[M+H-H2O]+	266.3	32859911
AllCCS	[M+NH4]+	265.5	32859911
AllCCS	[M+Na]+	265.4	32859911
AllCCS	[M-H]-	256.6	32859911
AllCCS	[M+Na-2H]-	260.8	32859911
AllCCS	[M+HCOO]-	265.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
15-Epibetanidin 5-[E-feruloyl-(->3)-apiosyl-(1->2)-glucoside]	COC1=C([O-])C=CC(\C=C\C(=O)OC2(CO)COC(OC3C(O)C(O)C(CO)OC3OC3=C(O)C=C4C(CC(C(O)=O)\[N+]4=C\C=C4/CC(NC(=C4)C(O)=O)C(O)=O)=C3)C2O)=C1	9063.2	Standard polar	33892256
15-Epibetanidin 5-[E-feruloyl-(->3)-apiosyl-(1->2)-glucoside]	COC1=C([O-])C=CC(\C=C\C(=O)OC2(CO)COC(OC3C(O)C(O)C(CO)OC3OC3=C(O)C=C4C(CC(C(O)=O)\[N+]4=C\C=C4/CC(NC(=C4)C(O)=O)C(O)=O)=C3)C2O)=C1	4399.1	Standard non polar	33892256
15-Epibetanidin 5-[E-feruloyl-(->3)-apiosyl-(1->2)-glucoside]	COC1=C([O-])C=CC(\C=C\C(=O)OC2(CO)COC(OC3C(O)C(O)C(CO)OC3OC3=C(O)C=C4C(CC(C(O)=O)\[N+]4=C\C=C4/CC(NC(=C4)C(O)=O)C(O)=O)=C3)C2O)=C1	7307.2	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Epibetanidin 5-[E-feruloyl-(->3)-apiosyl-(1->2)-glucoside] 10V, Positive-QTOF	splash10-0a4i-0000001090-5e6181e39cf40ac5f866	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Epibetanidin 5-[E-feruloyl-(->3)-apiosyl-(1->2)-glucoside] 20V, Positive-QTOF	splash10-0gb9-0000000090-c69ee64b0fbd336bdd3f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Epibetanidin 5-[E-feruloyl-(->3)-apiosyl-(1->2)-glucoside] 40V, Positive-QTOF	splash10-0mi6-9312122160-e38549f90c100e0db9e6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Epibetanidin 5-[E-feruloyl-(->3)-apiosyl-(1->2)-glucoside] 10V, Negative-QTOF	splash10-0a4i-0000000090-28f099f97eeed4df00a2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Epibetanidin 5-[E-feruloyl-(->3)-apiosyl-(1->2)-glucoside] 20V, Negative-QTOF	splash10-0aor-3000000090-abf780b36cc19adaa57d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Epibetanidin 5-[E-feruloyl-(->3)-apiosyl-(1->2)-glucoside] 40V, Negative-QTOF	splash10-052f-9110000010-3fe7275c0c5863320daf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Epibetanidin 5-[E-feruloyl-(->3)-apiosyl-(1->2)-glucoside] 10V, Positive-QTOF	splash10-0f6x-0406160190-5f7702c4828fa8c29f6c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Epibetanidin 5-[E-feruloyl-(->3)-apiosyl-(1->2)-glucoside] 20V, Positive-QTOF	splash10-0006-0508039010-da67ab49fae434ee2fae	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Epibetanidin 5-[E-feruloyl-(->3)-apiosyl-(1->2)-glucoside] 40V, Positive-QTOF	splash10-052b-4902010010-e718a5b5bd3beb9e9907	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Epibetanidin 5-[E-feruloyl-(->3)-apiosyl-(1->2)-glucoside] 10V, Negative-QTOF	splash10-052r-0309001060-0645a762e569976ea004	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Epibetanidin 5-[E-feruloyl-(->3)-apiosyl-(1->2)-glucoside] 20V, Negative-QTOF	splash10-0002-0903020130-4cf7bad6246319d7ae0c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Epibetanidin 5-[E-feruloyl-(->3)-apiosyl-(1->2)-glucoside] 40V, Negative-QTOF	splash10-0532-0902000120-acf37bcfa461a3e1a8e6	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019753

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

55296251

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 15-Epibetanidin 5-[E-feruloyl-(->3)-apiosyl-(1->2)-glucoside] (HMDB0039899)

MOL for HMDB0039899 (15-Epibetanidin 5-[E-feruloyl-(->3)-apiosyl-(1->2)-glucoside])

3D MOL for HMDB0039899 (15-Epibetanidin 5-[E-feruloyl-(->3)-apiosyl-(1->2)-glucoside])

3D SDF for HMDB0039899 (15-Epibetanidin 5-[E-feruloyl-(->3)-apiosyl-(1->2)-glucoside])

3D-SDF for HMDB0039899 (15-Epibetanidin 5-[E-feruloyl-(->3)-apiosyl-(1->2)-glucoside])

PDB for HMDB0039899 (15-Epibetanidin 5-[E-feruloyl-(->3)-apiosyl-(1->2)-glucoside])

3D PDB for HMDB0039899 (15-Epibetanidin 5-[E-feruloyl-(->3)-apiosyl-(1->2)-glucoside])

SMILES for HMDB0039899 (15-Epibetanidin 5-[E-feruloyl-(->3)-apiosyl-(1->2)-glucoside])

INCHI for HMDB0039899 (15-Epibetanidin 5-[E-feruloyl-(->3)-apiosyl-(1->2)-glucoside])

Structure for HMDB0039899 (15-Epibetanidin 5-[E-feruloyl-(->3)-apiosyl-(1->2)-glucoside])

3D Structure for HMDB0039899 (15-Epibetanidin 5-[E-feruloyl-(->3)-apiosyl-(1->2)-glucoside])

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

NMR Spectra