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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:36:58 UTC

Update Date

2022-03-07 02:52:33 UTC

HMDB ID

HMDB0030466

Secondary Accession Numbers

HMDB30466

Metabolite Identification

Common Name

Goldinodox

Description

Goldinodox, also known as antibiotic X 5108 or aurodox, belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond. Based on a literature review very few articles have been published on Goldinodox.

Structure

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


  Mrv0541 02241220222D          

 58 60  0  0  0  0            999 V2000
   -3.9188   -4.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5403   -4.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3848   -3.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5307   -3.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9873   -3.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1339   -3.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0565   -2.7550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4351   -2.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2892   -1.9789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9012    0.0394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5992    0.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5992    1.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8231    1.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1251    1.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3490    1.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4263    2.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9793    4.6960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5913    3.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0565    3.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8326    3.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0653    2.2896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2804   -0.5041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240    0.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240    0.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6773    1.0475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1435    0.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9196    0.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4630    1.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1523    1.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5403    2.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2303    3.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4542    3.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3762    4.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6001   -0.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8326   -1.0475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1944   -1.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5036   -1.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2797   -1.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9785   -0.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7546   -0.9694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8924    1.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479    0.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2718    0.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0398    0.0394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8144   -0.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9697   -4.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5131   -4.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0565   -4.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9793    1.9789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5131    2.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7370    2.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2718    3.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7370    4.0745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3490    4.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0383   -2.5223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8144   -2.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8917   -3.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1156   -3.8412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 47  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 38  1  0  0  0  0
  8 56  1  0  0  0  0
 10 11  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 43  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 53  1  0  0  0  0
 19 20  1  0  0  0  0
 19 50  2  0  0  0  0
 20 21  2  0  0  0  0
 20 32  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 34  1  0  0  0  0
 24 25  1  0  0  0  0
 24 42  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 34  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 57  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END

HMDB0030466
     RDKit          3D
Goldinodox
120122  0  0  0  0  0  0  0  0999 V2000
    7.6663    3.0528    3.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3201    4.0238    2.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6883    3.7795    1.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4468    2.4563    0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8257    2.2373   -0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6219    0.9202   -1.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6376    0.2601   -0.6000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7338   -1.0107   -0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0591   -0.9523    1.1528 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9241   -1.9085   -0.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8039   -3.3437   -0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9593   -4.2435   -0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5268   -1.4184   -1.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5362   -2.0892   -0.8418 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2709   -0.2288   -1.9538 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8908    0.2042   -2.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3431   -0.8976   -3.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2780   -1.5898   -2.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4460   -1.3507   -1.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713   -2.0905   -1.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0314   -3.1774   -2.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5634   -1.8649   -0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4516   -3.0079    0.4990 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0937   -2.7963    1.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9503   -1.6276   -0.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140   -0.4094   -1.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0435   -1.5928    0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2801   -1.3785   -0.3515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8646   -0.2300    0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5606    0.5585   -0.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8109    0.9471   -0.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6337    0.5953    0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9313    0.9886    0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7039    0.6201    1.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0033    0.8935    1.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5137    0.3607    3.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7618    1.5198    0.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1106    1.6411   -0.3709 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0913    2.0714    0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5212    2.5458   -0.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8372    2.4803   -1.7490 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7853    3.1519   -0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5842    3.2855    0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1533    2.8292    1.5573 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9879    2.9575    2.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9347    2.2306    1.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6863    1.8655    2.8843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7306    0.5307    0.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2036    1.2847    1.9221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8386   -0.6164    1.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3818   -1.0785    2.5127 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1033   -1.4898    0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2700   -1.9672    1.4901 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2119   -0.4643    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3563    0.3940    1.0523 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9572    0.2488   -1.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0406   -0.6254   -2.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0180    1.3248   -1.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5713    3.0013    3.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8485    3.3385    4.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1127    2.0506    3.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5080    5.0233    2.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1523    4.5668    0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9731    1.6683    1.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2979    3.0478   -1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3290    1.1813   -2.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3747   -1.6810    1.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4638   -1.9191   -1.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3326   -3.4079    0.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9456   -3.8203   -1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5664   -4.2620    0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5470   -4.1621   -1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5113   -5.3183   -0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    0.3425   -2.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9716    1.1150   -2.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3422    0.4208   -1.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9439   -1.1109   -3.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0008   -2.3887   -3.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6882   -0.5805   -0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9108   -3.8443   -2.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2606   -2.7586   -3.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7288   -3.8645   -1.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -1.0291    0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1235   -2.3571    1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5862   -2.1661    2.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1322   -3.8021    2.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1520   -2.5218   -1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3964    0.3950   -1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8843   -0.1642   -2.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2559   -0.6693   -2.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0733   -2.6123    0.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5455   -0.5780    0.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0118    0.8731   -1.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2410    1.5284   -1.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2679    0.0332    1.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2415    1.5633   -0.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1978    0.0424    2.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4653   -0.1727    2.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4514    1.1541    3.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7710   -0.4429    3.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0333    2.1774   -2.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1138    3.5194   -1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5640    3.7527    0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2152    1.9343    3.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8644    3.5658    2.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241220222D          

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M  END
> <DATABASE_ID>
HMDB0030466

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C(=O)NC\C=C/C=C(\C)C(OC)C(C)C1OC(\C=C/C=C/C=C(/C)C(=O)C2=C(O)C=CN(C)C2=O)C(O)C1O)C1(O)OC(\C=C\C=C/C)C(C)(C)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C44H62N2O12/c1-10-12-14-22-32-43(6,7)39(51)40(52)44(55,58-32)29(11-2)41(53)45-24-18-17-20-27(4)37(56-9)28(5)38-36(50)35(49)31(57-38)21-16-13-15-19-26(3)34(48)33-30(47)23-25-46(8)42(33)54/h10,12-23,25,28-29,31-32,35-40,47,49-52,55H,11,24H2,1-9H3,(H,45,53)/b12-10-,15-13+,18-17-,21-16-,22-14+,26-19-,27-20+

> <INCHI_KEY>
NTAHMPNXQOYXSX-NJWHXGCDSA-N

> <FORMULA>
C44H62N2O12

> <MOLECULAR_WEIGHT>
810.9693

> <EXACT_MASS>
810.430275458

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
86.60119879526589

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2Z,4E)-7-{3,4-dihydroxy-5-[(1Z,3E,5Z)-7-(4-hydroxy-1-methyl-2-oxo-1,2-dihydropyridin-3-yl)-6-methyl-7-oxohepta-1,3,5-trien-1-yl]oxolan-2-yl}-6-methoxy-5-methylocta-2,4-dien-1-yl]-2-{2,3,4-trihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dien-1-yl]oxan-2-yl}butanamide

> <ALOGPS_LOGP>
4.23

> <JCHEM_LOGP>
3.4975645633333308

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.619987827064847

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.12481488470511

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9503108947181471

> <JCHEM_POLAR_SURFACE_AREA>
215.54999999999998

> <JCHEM_REFRACTIVITY>
227.77730000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2Z,4E)-7-{3,4-dihydroxy-5-[(1Z,3E,5Z)-7-(4-hydroxy-1-methyl-2-oxopyridin-3-yl)-6-methyl-7-oxohepta-1,3,5-trien-1-yl]oxolan-2-yl}-6-methoxy-5-methylocta-2,4-dien-1-yl]-2-{2,3,4-trihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dien-1-yl]oxan-2-yl}butanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030466
     RDKit          3D
Goldinodox
120122  0  0  0  0  0  0  0  0999 V2000
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  -13.9347    2.2306    1.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6863    1.8655    2.8843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7306    0.5307    0.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2036    1.2847    1.9221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8386   -0.6164    1.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3818   -1.0785    2.5127 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1033   -1.4898    0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2700   -1.9672    1.4901 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2119   -0.4643    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3563    0.3940    1.0523 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9572    0.2488   -1.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0406   -0.6254   -2.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0180    1.3248   -1.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0682    0.3425   -2.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9716    1.1150   -2.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3422    0.4208   -1.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9439   -1.1109   -3.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0008   -2.3887   -3.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6882   -0.5805   -0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9108   -3.8443   -2.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2606   -2.7586   -3.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7288   -3.8645   -1.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -1.0291    0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1235   -2.3571    1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5862   -2.1661    2.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1322   -3.8021    2.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1520   -2.5218   -1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3964    0.3950   -1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8843   -0.1642   -2.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2559   -0.6693   -2.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0733   -2.6123    0.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5455   -0.5780    0.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0118    0.8731   -1.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2410    1.5284   -1.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2679    0.0332    1.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2415    1.5633   -0.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1978    0.0424    2.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4653   -0.1727    2.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4514    1.1541    3.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7710   -0.4429    3.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0333    2.1774   -2.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1138    3.5194   -1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5640    3.7527    0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2152    1.9343    3.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8644    3.5658    2.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3744    3.4928    3.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2227    1.2078    0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6750    1.1108    2.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8116   -0.3145    1.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7478   -1.5182    3.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4027   -2.3146   -0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1210   -2.4684    1.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1802   -1.0306   -0.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1256    0.1256    1.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1892   -1.6900   -2.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1883   -0.4840   -3.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9469   -0.3537   -3.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9913    0.8748   -1.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7083    2.1184   -2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1619    1.7729   -0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
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M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -7.315  -9.054   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.475  -8.040   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.185  -6.446   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.591  -6.011   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.576  -7.026   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.983  -6.591   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.839  -5.143   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.679  -4.128   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.273  -3.694   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      -3.549   0.074   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -4.852   0.941   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.852   2.535   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.403   3.115   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.100   2.101   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.651   2.680   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.796   4.128   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.695   8.766   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.970   7.461   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.839   6.157   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.288   5.723   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.722   4.274   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.390  -0.941   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.405   0.074   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.405   1.521   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.998   1.955   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.868   0.652   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.317   0.797   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.331   1.955   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.751   3.404   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.475   4.708   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.897   6.157   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.448   6.591   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.302   8.186   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.854  -0.507   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.288  -1.955   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.363  -2.534   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.940  -2.100   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.389  -2.534   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.693  -1.521   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -5.142  -1.810   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.666   3.260   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.956   1.811   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.507   1.521   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       0.074   0.074   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -1.520  -0.071   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.810  -8.909   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.824  -7.606   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -3.839  -8.765   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       3.695   3.694   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       2.824   4.998   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.376   5.143   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.507   6.303   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0       1.376   7.606   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0       0.651   9.054   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -0.071  -4.708   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -1.520  -4.997   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -1.665  -6.591   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -0.216  -7.170   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   47                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   38   56                                             
CONECT    9    8                                                            
CONECT   10   11   39                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   43                                                  
CONECT   16   15                                                            
CONECT   17   18                                                            
CONECT   18   17   19   53                                                  
CONECT   19   18   20   50                                                  
CONECT   20   19   21   32                                                  
CONECT   21   20                                                            
CONECT   22   23                                                            
CONECT   23   22   24   34                                                  
CONECT   24   23   25   42                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   34                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   20   31   33                                                  
CONECT   33   32                                                            
CONECT   34   23   26   35                                                  
CONECT   35   34                                                            
CONECT   36   37                                                            
CONECT   37   36   38                                                       
CONECT   38    8   37   39                                                  
CONECT   39   10   38   40                                                  
CONECT   40   39                                                            
CONECT   41   42                                                            
CONECT   42   24   41   43                                                  
CONECT   43   15   42   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46   47                                                            
CONECT   47    6   46   48   57                                             
CONECT   48   47                                                            
CONECT   49   50                                                            
CONECT   50   19   49   51                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   18   52   54                                                  
CONECT   54   53                                                            
CONECT   55   56                                                            
CONECT   56    8   55   57                                                  
CONECT   57   47   56   58                                                  
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  120    0
END

COMPND    HMDB0030466
HETATM    1  C1  UNL     1       7.666   3.053   3.440  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.320   4.024   2.546  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.688   3.780   1.305  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.447   2.456   0.740  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.826   2.237  -0.510  1.00  0.00           C  
HETATM    6  C6  UNL     1       8.622   0.920  -1.167  1.00  0.00           C  
HETATM    7  O1  UNL     1       7.638   0.260  -0.600  1.00  0.00           O  
HETATM    8  C7  UNL     1       7.734  -1.011  -0.098  1.00  0.00           C  
HETATM    9  O2  UNL     1       7.059  -0.952   1.153  1.00  0.00           O  
HETATM   10  C8  UNL     1       6.924  -1.908  -0.960  1.00  0.00           C  
HETATM   11  C9  UNL     1       6.804  -3.344  -0.604  1.00  0.00           C  
HETATM   12  C10 UNL     1       7.959  -4.243  -0.568  1.00  0.00           C  
HETATM   13  C11 UNL     1       5.527  -1.418  -1.243  1.00  0.00           C  
HETATM   14  O3  UNL     1       4.536  -2.089  -0.842  1.00  0.00           O  
HETATM   15  N1  UNL     1       5.271  -0.229  -1.954  1.00  0.00           N  
HETATM   16  C12 UNL     1       3.891   0.204  -2.249  1.00  0.00           C  
HETATM   17  C13 UNL     1       3.343  -0.898  -3.077  1.00  0.00           C  
HETATM   18  C14 UNL     1       2.278  -1.590  -2.832  1.00  0.00           C  
HETATM   19  C15 UNL     1       1.446  -1.351  -1.661  1.00  0.00           C  
HETATM   20  C16 UNL     1       0.371  -2.090  -1.444  1.00  0.00           C  
HETATM   21  C17 UNL     1       0.031  -3.177  -2.411  1.00  0.00           C  
HETATM   22  C18 UNL     1      -0.563  -1.865  -0.274  1.00  0.00           C  
HETATM   23  O4  UNL     1      -0.452  -3.008   0.499  1.00  0.00           O  
HETATM   24  C19 UNL     1       0.094  -2.796   1.744  1.00  0.00           C  
HETATM   25  C20 UNL     1      -1.950  -1.628  -0.818  1.00  0.00           C  
HETATM   26  C21 UNL     1      -1.914  -0.409  -1.715  1.00  0.00           C  
HETATM   27  C22 UNL     1      -3.043  -1.593   0.185  1.00  0.00           C  
HETATM   28  O5  UNL     1      -4.280  -1.378  -0.352  1.00  0.00           O  
HETATM   29  C23 UNL     1      -4.865  -0.230   0.184  1.00  0.00           C  
HETATM   30  C24 UNL     1      -5.561   0.559  -0.834  1.00  0.00           C  
HETATM   31  C25 UNL     1      -6.811   0.947  -0.792  1.00  0.00           C  
HETATM   32  C26 UNL     1      -7.634   0.595   0.341  1.00  0.00           C  
HETATM   33  C27 UNL     1      -8.931   0.989   0.398  1.00  0.00           C  
HETATM   34  C28 UNL     1      -9.704   0.620   1.535  1.00  0.00           C  
HETATM   35  C29 UNL     1     -11.003   0.893   1.786  1.00  0.00           C  
HETATM   36  C30 UNL     1     -11.514   0.361   3.093  1.00  0.00           C  
HETATM   37  C31 UNL     1     -11.762   1.520   0.768  1.00  0.00           C  
HETATM   38  O6  UNL     1     -11.111   1.641  -0.371  1.00  0.00           O  
HETATM   39  C32 UNL     1     -13.091   2.071   0.648  1.00  0.00           C  
HETATM   40  C33 UNL     1     -13.521   2.546  -0.598  1.00  0.00           C  
HETATM   41  O7  UNL     1     -12.837   2.480  -1.749  1.00  0.00           O  
HETATM   42  C34 UNL     1     -14.785   3.152  -0.684  1.00  0.00           C  
HETATM   43  C35 UNL     1     -15.584   3.286   0.393  1.00  0.00           C  
HETATM   44  N2  UNL     1     -15.153   2.829   1.557  1.00  0.00           N  
HETATM   45  C36 UNL     1     -15.988   2.958   2.753  1.00  0.00           C  
HETATM   46  C37 UNL     1     -13.935   2.231   1.711  1.00  0.00           C  
HETATM   47  O8  UNL     1     -13.686   1.866   2.884  1.00  0.00           O  
HETATM   48  C38 UNL     1      -3.731   0.531   0.859  1.00  0.00           C  
HETATM   49  O9  UNL     1      -4.204   1.285   1.922  1.00  0.00           O  
HETATM   50  C39 UNL     1      -2.839  -0.616   1.317  1.00  0.00           C  
HETATM   51  O10 UNL     1      -3.382  -1.079   2.513  1.00  0.00           O  
HETATM   52  C40 UNL     1       9.103  -1.490   0.164  1.00  0.00           C  
HETATM   53  O11 UNL     1       9.270  -1.967   1.490  1.00  0.00           O  
HETATM   54  C41 UNL     1      10.212  -0.464   0.003  1.00  0.00           C  
HETATM   55  O12 UNL     1      10.356   0.394   1.052  1.00  0.00           O  
HETATM   56  C42 UNL     1       9.957   0.249  -1.296  1.00  0.00           C  
HETATM   57  C43 UNL     1      10.041  -0.625  -2.504  1.00  0.00           C  
HETATM   58  C44 UNL     1      11.018   1.325  -1.416  1.00  0.00           C  
HETATM   59  H1  UNL     1       6.571   3.001   3.217  1.00  0.00           H  
HETATM   60  H2  UNL     1       7.848   3.338   4.504  1.00  0.00           H  
HETATM   61  H3  UNL     1       8.113   2.051   3.300  1.00  0.00           H  
HETATM   62  H4  UNL     1       8.508   5.023   2.963  1.00  0.00           H  
HETATM   63  H5  UNL     1       9.152   4.567   0.745  1.00  0.00           H  
HETATM   64  H6  UNL     1       7.973   1.668   1.295  1.00  0.00           H  
HETATM   65  H7  UNL     1       9.298   3.048  -1.087  1.00  0.00           H  
HETATM   66  H8  UNL     1       8.329   1.181  -2.234  1.00  0.00           H  
HETATM   67  H9  UNL     1       7.375  -1.681   1.707  1.00  0.00           H  
HETATM   68  H10 UNL     1       7.464  -1.919  -1.993  1.00  0.00           H  
HETATM   69  H11 UNL     1       6.333  -3.408   0.447  1.00  0.00           H  
HETATM   70  H12 UNL     1       5.946  -3.820  -1.210  1.00  0.00           H  
HETATM   71  H13 UNL     1       8.566  -4.262   0.350  1.00  0.00           H  
HETATM   72  H14 UNL     1       8.547  -4.162  -1.512  1.00  0.00           H  
HETATM   73  H15 UNL     1       7.511  -5.318  -0.594  1.00  0.00           H  
HETATM   74  H16 UNL     1       6.068   0.342  -2.281  1.00  0.00           H  
HETATM   75  H17 UNL     1       3.972   1.115  -2.859  1.00  0.00           H  
HETATM   76  H18 UNL     1       3.342   0.421  -1.343  1.00  0.00           H  
HETATM   77  H19 UNL     1       3.944  -1.111  -3.986  1.00  0.00           H  
HETATM   78  H20 UNL     1       2.001  -2.389  -3.540  1.00  0.00           H  
HETATM   79  H21 UNL     1       1.688  -0.581  -0.968  1.00  0.00           H  
HETATM   80  H22 UNL     1       0.911  -3.844  -2.615  1.00  0.00           H  
HETATM   81  H23 UNL     1      -0.261  -2.759  -3.386  1.00  0.00           H  
HETATM   82  H24 UNL     1      -0.729  -3.865  -1.977  1.00  0.00           H  
HETATM   83  H25 UNL     1      -0.178  -1.029   0.347  1.00  0.00           H  
HETATM   84  H26 UNL     1       1.124  -2.357   1.686  1.00  0.00           H  
HETATM   85  H27 UNL     1      -0.586  -2.166   2.337  1.00  0.00           H  
HETATM   86  H28 UNL     1       0.132  -3.802   2.252  1.00  0.00           H  
HETATM   87  H29 UNL     1      -2.152  -2.522  -1.485  1.00  0.00           H  
HETATM   88  H30 UNL     1      -1.396   0.395  -1.193  1.00  0.00           H  
HETATM   89  H31 UNL     1      -2.884  -0.164  -2.142  1.00  0.00           H  
HETATM   90  H32 UNL     1      -1.256  -0.669  -2.598  1.00  0.00           H  
HETATM   91  H33 UNL     1      -3.073  -2.612   0.670  1.00  0.00           H  
HETATM   92  H34 UNL     1      -5.545  -0.578   0.969  1.00  0.00           H  
HETATM   93  H35 UNL     1      -5.012   0.873  -1.733  1.00  0.00           H  
HETATM   94  H36 UNL     1      -7.241   1.528  -1.594  1.00  0.00           H  
HETATM   95  H37 UNL     1      -7.268   0.033   1.154  1.00  0.00           H  
HETATM   96  H38 UNL     1      -9.242   1.563  -0.434  1.00  0.00           H  
HETATM   97  H39 UNL     1      -9.198   0.042   2.327  1.00  0.00           H  
HETATM   98  H40 UNL     1     -12.465  -0.173   2.961  1.00  0.00           H  
HETATM   99  H41 UNL     1     -11.451   1.154   3.844  1.00  0.00           H  
HETATM  100  H42 UNL     1     -10.771  -0.443   3.480  1.00  0.00           H  
HETATM  101  H43 UNL     1     -12.033   2.177  -2.100  1.00  0.00           H  
HETATM  102  H44 UNL     1     -15.114   3.519  -1.656  1.00  0.00           H  
HETATM  103  H45 UNL     1     -16.564   3.753   0.327  1.00  0.00           H  
HETATM  104  H46 UNL     1     -16.215   1.934   3.110  1.00  0.00           H  
HETATM  105  H47 UNL     1     -16.864   3.566   2.508  1.00  0.00           H  
HETATM  106  H48 UNL     1     -15.374   3.493   3.516  1.00  0.00           H  
HETATM  107  H49 UNL     1      -3.223   1.208   0.159  1.00  0.00           H  
HETATM  108  H50 UNL     1      -3.675   1.111   2.729  1.00  0.00           H  
HETATM  109  H51 UNL     1      -1.812  -0.314   1.492  1.00  0.00           H  
HETATM  110  H52 UNL     1      -2.748  -1.518   3.096  1.00  0.00           H  
HETATM  111  H53 UNL     1       9.403  -2.315  -0.501  1.00  0.00           H  
HETATM  112  H54 UNL     1      10.121  -2.468   1.565  1.00  0.00           H  
HETATM  113  H55 UNL     1      11.180  -1.031  -0.125  1.00  0.00           H  
HETATM  114  H56 UNL     1      11.126   0.126   1.634  1.00  0.00           H  
HETATM  115  H57 UNL     1      10.189  -1.690  -2.227  1.00  0.00           H  
HETATM  116  H58 UNL     1       9.188  -0.484  -3.204  1.00  0.00           H  
HETATM  117  H59 UNL     1      10.947  -0.354  -3.087  1.00  0.00           H  
HETATM  118  H60 UNL     1      11.991   0.875  -1.738  1.00  0.00           H  
HETATM  119  H61 UNL     1      10.708   2.118  -2.156  1.00  0.00           H  
HETATM  120  H62 UNL     1      11.162   1.773  -0.415  1.00  0.00           H  
CONECT    1    2   59   60   61
CONECT    2    3    3   62
CONECT    3    4   63
CONECT    4    5    5   64
CONECT    5    6   65
CONECT    6    7   56   66
CONECT    7    8
CONECT    8    9   10   52
CONECT    9   67
CONECT   10   11   13   68
CONECT   11   12   69   70
CONECT   12   71   72   73
CONECT   13   14   14   15
CONECT   15   16   74
CONECT   16   17   75   76
CONECT   17   18   18   77
CONECT   18   19   78
CONECT   19   20   20   79
CONECT   20   21   22
CONECT   21   80   81   82
CONECT   22   23   25   83
CONECT   23   24
CONECT   24   84   85   86
CONECT   25   26   27   87
CONECT   26   88   89   90
CONECT   27   28   50   91
CONECT   28   29
CONECT   29   30   48   92
CONECT   30   31   31   93
CONECT   31   32   94
CONECT   32   33   33   95
CONECT   33   34   96
CONECT   34   35   35   97
CONECT   35   36   37
CONECT   36   98   99  100
CONECT   37   38   38   39
CONECT   39   40   40   46
CONECT   40   41   42
CONECT   41  101
CONECT   42   43   43  102
CONECT   43   44  103
CONECT   44   45   46
CONECT   45  104  105  106
CONECT   46   47   47
CONECT   48   49   50  107
CONECT   49  108
CONECT   50   51  109
CONECT   51  110
CONECT   52   53   54  111
CONECT   53  112
CONECT   54   55   56  113
CONECT   55  114
CONECT   56   57   58
CONECT   57  115  116  117
CONECT   58  118  119  120
END

HMDB0030466
     RDKit          3D
Goldinodox
120122  0  0  0  0  0  0  0  0999 V2000
    7.6663    3.0528    3.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3201    4.0238    2.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6883    3.7795    1.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4468    2.4563    0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8257    2.2373   -0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6219    0.9202   -1.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6376    0.2601   -0.6000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7338   -1.0107   -0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0591   -0.9523    1.1528 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9241   -1.9085   -0.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8039   -3.3437   -0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9593   -4.2435   -0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5268   -1.4184   -1.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5362   -2.0892   -0.8418 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2709   -0.2288   -1.9538 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8908    0.2042   -2.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3431   -0.8976   -3.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2780   -1.5898   -2.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4460   -1.3507   -1.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713   -2.0905   -1.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0314   -3.1774   -2.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5634   -1.8649   -0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4516   -3.0079    0.4990 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0937   -2.7963    1.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9503   -1.6276   -0.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140   -0.4094   -1.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0435   -1.5928    0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2801   -1.3785   -0.3515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8646   -0.2300    0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5606    0.5585   -0.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8109    0.9471   -0.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6337    0.5953    0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9313    0.9886    0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7039    0.6201    1.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0033    0.8935    1.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5137    0.3607    3.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7618    1.5198    0.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1106    1.6411   -0.3709 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0913    2.0714    0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5212    2.5458   -0.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8372    2.4803   -1.7490 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7853    3.1519   -0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5842    3.2855    0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1533    2.8292    1.5573 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9879    2.9575    2.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9347    2.2306    1.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6863    1.8655    2.8843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7306    0.5307    0.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2036    1.2847    1.9221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8386   -0.6164    1.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3818   -1.0785    2.5127 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1033   -1.4898    0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2700   -1.9672    1.4901 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2119   -0.4643    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3563    0.3940    1.0523 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9572    0.2488   -1.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0406   -0.6254   -2.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0180    1.3248   -1.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5713    3.0013    3.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8485    3.3385    4.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1127    2.0506    3.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5080    5.0233    2.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1523    4.5668    0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9731    1.6683    1.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2979    3.0478   -1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3290    1.1813   -2.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3747   -1.6810    1.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4638   -1.9191   -1.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3326   -3.4079    0.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9456   -3.8203   -1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5664   -4.2620    0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5470   -4.1621   -1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5113   -5.3183   -0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    0.3425   -2.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9716    1.1150   -2.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3422    0.4208   -1.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9439   -1.1109   -3.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0008   -2.3887   -3.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6882   -0.5805   -0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9108   -3.8443   -2.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2606   -2.7586   -3.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7288   -3.8645   -1.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -1.0291    0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1235   -2.3571    1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5862   -2.1661    2.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1322   -3.8021    2.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1520   -2.5218   -1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3964    0.3950   -1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8843   -0.1642   -2.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2559   -0.6693   -2.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0733   -2.6123    0.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5455   -0.5780    0.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0118    0.8731   -1.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2410    1.5284   -1.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2679    0.0332    1.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2415    1.5633   -0.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1978    0.0424    2.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4653   -0.1727    2.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4514    1.1541    3.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7710   -0.4429    3.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0333    2.1774   -2.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1138    3.5194   -1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5640    3.7527    0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2152    1.9343    3.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8644    3.5658    2.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3744    3.4928    3.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2227    1.2078    0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6750    1.1108    2.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8116   -0.3145    1.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7478   -1.5182    3.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4027   -2.3146   -0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1210   -2.4684    1.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1802   -1.0306   -0.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1256    0.1256    1.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1892   -1.6900   -2.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1883   -0.4840   -3.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9469   -0.3537   -3.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9913    0.8748   -1.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7083    2.1184   -2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1619    1.7729   -0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  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
 35 36  1  0
 35 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  2  0
 29 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
  8 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 56 58  1  0
 56  6  1  0
 50 27  1  0
 46 39  1  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
  2 62  1  0
  3 63  1  0
  4 64  1  0
  5 65  1  0
  6 66  1  0
  9 67  1  0
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 11 69  1  0
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 15 74  1  0
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 36100  1  0
 41101  1  0
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 45106  1  0
 48107  1  0
 49108  1  0
 50109  1  0
 51110  1  0
 52111  1  0
 53112  1  0
 54113  1  0
 55114  1  0
 57115  1  0
 57116  1  0
 57117  1  0
 58118  1  0
 58119  1  0
 58120  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Methylmocimycin, 9ci	HMDB
Antibiotic X 5108	HMDB
ANTIBIOTIC X-5108	HMDB
Aurodox	HMDB
Goldinomycin	HMDB
MAU	HMDB
N-Methyl kirromycin	HMDB
X 5108	HMDB
N-[(2Z,4E)-7-{3,4-dihydroxy-5-[(1Z,3E,5Z)-7-(4-hydroxy-1-methyl-2-oxo-1,2-dihydropyridin-3-yl)-6-methyl-7-oxohepta-1,3,5-trien-1-yl]oxolan-2-yl}-6-methoxy-5-methylocta-2,4-dien-1-yl]-2-{2,3,4-trihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dien-1-yl]oxan-2-yl}butanimidate	HMDB
N Methylkirromycin	HMDB
N-Methylkirromycin	HMDB

Chemical Formula

C₄₄H₆₂N₂O₁₂

Average Molecular Weight

810.9693

Monoisotopic Molecular Weight

810.430275458

IUPAC Name

N-[(2Z,4E)-7-{3,4-dihydroxy-5-[(1Z,3E,5Z)-7-(4-hydroxy-1-methyl-2-oxo-1,2-dihydropyridin-3-yl)-6-methyl-7-oxohepta-1,3,5-trien-1-yl]oxolan-2-yl}-6-methoxy-5-methylocta-2,4-dien-1-yl]-2-{2,3,4-trihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dien-1-yl]oxan-2-yl}butanamide

Traditional Name

N-[(2Z,4E)-7-{3,4-dihydroxy-5-[(1Z,3E,5Z)-7-(4-hydroxy-1-methyl-2-oxopyridin-3-yl)-6-methyl-7-oxohepta-1,3,5-trien-1-yl]oxolan-2-yl}-6-methoxy-5-methylocta-2,4-dien-1-yl]-2-{2,3,4-trihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dien-1-yl]oxan-2-yl}butanamide

CAS Registry Number

12704-90-4

SMILES

CCC(C(=O)NC\C=C/C=C(\C)C(OC)C(C)C1OC(\C=C/C=C/C=C(/C)C(=O)C2=C(O)C=CN(C)C2=O)C(O)C1O)C1(O)OC(\C=C\C=C/C)C(C)(C)C(O)C1O

InChI Identifier

InChI=1S/C44H62N2O12/c1-10-12-14-22-32-43(6,7)39(51)40(52)44(55,58-32)29(11-2)41(53)45-24-18-17-20-27(4)37(56-9)28(5)38-36(50)35(49)31(57-38)21-16-13-15-19-26(3)34(48)33-30(47)23-25-46(8)42(33)54/h10,12-23,25,28-29,31-32,35-40,47,49-52,55H,11,24H2,1-9H3,(H,45,53)/b12-10-,15-13+,18-17-,21-16-,22-14+,26-19-,27-20+

InChI Key

NTAHMPNXQOYXSX-NJWHXGCDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

C-glycosyl compounds

Alternative Parents

Substituents

C-glycosyl compound
Aryl ketone
Pyridinone
Hydroxypyridine
Dihydropyridine
Monosaccharide
N-acyl-amine
Oxane
Hydropyridine
Pyridine
Alpha-branched alpha,beta-unsaturated-ketone
Fatty acyl
Fatty amide
Alpha,beta-unsaturated ketone
Tetrahydrofuran
Vinylogous acid
Vinylogous amide
Acryloyl-group
Enone
Heteroaromatic compound
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Ketone
Hemiacetal
Lactam
Carboxylic acid derivative
Dialkyl ether
Oxacycle
Ether
Azacycle
Organoheterocyclic compound
Polyol
Alcohol
Hydrocarbon derivative
Organopnictogen compound
Carbonyl group
Organic oxide
Organic nitrogen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.007 g/L	ALOGPS
logP	4.23	ALOGPS
logP	3.5	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	8.12	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	215.55 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	227.78 m³·mol⁻¹	ChemAxon
Polarizability	86.6 Å³	ChemAxon
Number of Rings	3	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]+	276.25	30932474
DeepCCS	[M-H]-	274.425	30932474
DeepCCS	[M-2H]-	308.179	30932474
DeepCCS	[M+Na]+	281.977	30932474
AllCCS	[M+H]+	288.3	32859911
AllCCS	[M+H-H2O]+	287.7	32859911
AllCCS	[M+NH4]+	288.8	32859911
AllCCS	[M+Na]+	288.9	32859911
AllCCS	[M-H]-	280.1	32859911
AllCCS	[M+Na-2H]-	287.0	32859911
AllCCS	[M+HCOO]-	294.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.57 minutes	32390414
Predicted by Siyang on May 30, 2022	20.2445 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.68 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4766.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	143.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	239.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	151.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	159.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	868.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	643.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	110.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1805.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	908.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2142.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	609.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	620.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	119.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	130.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	10.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Goldinodox	CCC(C(=O)NC\C=C/C=C(\C)C(OC)C(C)C1OC(\C=C/C=C/C=C(/C)C(=O)C2=C(O)C=CN(C)C2=O)C(O)C1O)C1(O)OC(\C=C\C=C/C)C(C)(C)C(O)C1O	7453.2	Standard polar	33892256
Goldinodox	CCC(C(=O)NC\C=C/C=C(\C)C(OC)C(C)C1OC(\C=C/C=C/C=C(/C)C(=O)C2=C(O)C=CN(C)C2=O)C(O)C1O)C1(O)OC(\C=C\C=C/C)C(C)(C)C(O)C1O	4594.4	Standard non polar	33892256
Goldinodox	CCC(C(=O)NC\C=C/C=C(\C)C(OC)C(C)C1OC(\C=C/C=C/C=C(/C)C(=O)C2=C(O)C=CN(C)C2=O)C(O)C1O)C1(O)OC(\C=C\C=C/C)C(C)(C)C(O)C1O	5944.4	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 - Goldinodox GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Goldinodox GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Goldinodox GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Goldinodox GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Goldinodox GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Goldinodox GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Goldinodox GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-19	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 - Goldinodox 10V, Positive-QTOF	splash10-004i-6900000410-d950513c6d5b68f8db6c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Goldinodox 20V, Positive-QTOF	splash10-0fbc-9712413400-34372573d7adefd4ea84	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Goldinodox 40V, Positive-QTOF	splash10-0fb9-9200100000-45f46dc5ee522a88f022	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Goldinodox 10V, Negative-QTOF	splash10-00e9-0900000000-bc4b116be6d161c6ae9e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Goldinodox 20V, Negative-QTOF	splash10-00di-1900010100-5a17009a605cedd82091	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Goldinodox 40V, Negative-QTOF	splash10-00di-4900000000-663d4416b250081e692c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Goldinodox 10V, Positive-QTOF	splash10-01pn-0343900110-84be14ca1af91702bacc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Goldinodox 20V, Positive-QTOF	splash10-0f83-2480823910-cb44dfd315d5162a901c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Goldinodox 40V, Positive-QTOF	splash10-0uk9-2940200000-a6cb37e4161a99a8be6e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Goldinodox 10V, Negative-QTOF	splash10-0006-0059020130-9d118a546ac5b39be4f9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Goldinodox 20V, Negative-QTOF	splash10-0zfr-0192100100-27910dfa77b80e9620e3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Goldinodox 40V, Negative-QTOF	splash10-0frf-5393171010-9b6bfe11d536f1605956	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

FDB002335

KNApSAcK ID

C00018857

Chemspider ID

35013205

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

137185903

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 Goldinodox (HMDB0030466)

MOL for HMDB0030466 (Goldinodox)

3D MOL for HMDB0030466 (Goldinodox)

3D SDF for HMDB0030466 (Goldinodox)

3D-SDF for HMDB0030466 (Goldinodox)

PDB for HMDB0030466 (Goldinodox)

3D PDB for HMDB0030466 (Goldinodox)

SMILES for HMDB0030466 (Goldinodox)

INCHI for HMDB0030466 (Goldinodox)

Structure for HMDB0030466 (Goldinodox)

3D Structure for HMDB0030466 (Goldinodox)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra