Hmdb loader

Showing metabocard for alpha-Chaconine (HMDB0039353)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:46:49 UTC
Update Date2022-03-07 02:56:10 UTC
HMDB IDHMDB0039353
Secondary Accession Numbers
  • HMDB39353
Metabolite Identification
Common Namealpha-Chaconine
Descriptionalpha-Chaconine, also known as α-chaconine, belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. alpha-Chaconine is a very strong basic compound (based on its pKa). alpha-Chaconine is a potentially toxic compound.
Structure
Data?1563863359
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039353 (alpha-Chaconine)


  Mrv0541 05061311032D          

 60 68  0  0  0  0            999 V2000
    3.1087   -1.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3933    1.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5211   -2.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2267    0.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0642    0.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5570    1.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3886   -0.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0489   -1.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2399   -1.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9330    0.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6823    0.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2552    0.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8733    0.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4462    1.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4024   -1.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5049   -0.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4621   -1.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1961   -3.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531   -0.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4035    0.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9766   -3.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0358    0.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5934   -0.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9468   -0.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9753   -0.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5198    0.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1663   -0.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7420    0.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8315   -0.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7405   -2.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0768    0.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2412   -4.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5802    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6967   -4.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3892    1.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8877   -4.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6538    0.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0940   -2.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5496   -2.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8294   -1.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6231   -3.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1093   -0.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0204   -1.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3288   -0.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9017    0.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0066   -0.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3871   -3.2191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0502   -4.3502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3156    2.2244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9613   -5.5899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9337    1.9012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3432   -5.2667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4628    0.3383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9030   -2.4642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1676   -3.2456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3003    0.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7559   -0.5781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4760   -1.9794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8141   -3.7038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3739   -0.9013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 19  1  1  0  0  0  0
 19  7  1  0  0  0  0
 19 17  1  0  0  0  0
 20  2  1  0  0  0  0
 21  3  1  0  0  0  0
 22  4  1  0  0  0  0
 23  8  2  0  0  0  0
 23 15  1  0  0  0  0
 24 11  1  0  0  0  0
 24 15  1  0  0  0  0
 25  9  1  0  0  0  0
 26 12  1  0  0  0  0
 26 25  1  0  0  0  0
 27 16  1  0  0  0  0
 27 25  1  0  0  0  0
 28 10  1  0  0  0  0
 28 20  1  0  0  0  0
 29 16  1  0  0  0  0
 30 18  1  0  0  0  0
 31 20  1  0  0  0  0
 31 29  1  0  0  0  0
 32 21  1  0  0  0  0
 33 22  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 37 35  1  0  0  0  0
 39 30  1  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 36  1  0  0  0  0
 42 37  1  0  0  0  0
 43 40  1  0  0  0  0
 44  5  1  0  0  0  0
 44 13  1  0  0  0  0
 44 23  1  0  0  0  0
 44 26  1  0  0  0  0
 45  6  1  0  0  0  0
 45 14  1  0  0  0  0
 45 27  1  0  0  0  0
 45 31  1  0  0  0  0
 46 17  1  0  0  0  0
 46 28  1  0  0  0  0
 46 29  1  0  0  0  0
 47 18  1  0  0  0  0
 48 32  1  0  0  0  0
 49 33  1  0  0  0  0
 50 34  1  0  0  0  0
 51 35  1  0  0  0  0
 52 36  1  0  0  0  0
 53 37  1  0  0  0  0
 54 38  1  0  0  0  0
 55 21  1  0  0  0  0
 55 41  1  0  0  0  0
 56 22  1  0  0  0  0
 56 42  1  0  0  0  0
 57 24  1  0  0  0  0
 57 43  1  0  0  0  0
 58 30  1  0  0  0  0
 58 43  1  0  0  0  0
 59 39  1  0  0  0  0
 59 41  1  0  0  0  0
 60 40  1  0  0  0  0
 60 42  1  0  0  0  0
M  END
Download

3D MOL for HMDB0039353 (alpha-Chaconine)

HMDB0039353
     RDKit          3D
alpha-Chaconine
133141  0  0  0  0  0  0  0  0999 V2000
   11.1396    2.4835   -1.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1790    1.2959   -1.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7784    0.0301   -1.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7823   -1.1079   -0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6409   -1.2098    0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4416   -2.0412   -0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3082   -2.1356   -1.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4029   -1.3469    0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8105    0.1133    0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7091    0.7766    1.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5742    0.0010    0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2346    0.3803    0.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7921    0.8862    1.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    1.4645    1.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6974    1.0234    0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3537    1.6712    0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6945    0.5919    0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8054    0.9589    1.1363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9723    1.0873    0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4522    2.3776    0.4000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6158    2.6242   -0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4132    2.4542   -1.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4482    3.3025   -2.2689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6744    1.6453    0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8452    2.3402    0.4276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8977    1.9439   -0.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8669    1.3941    0.4710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9805    2.2704    1.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8468    1.7291    2.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5639    3.5994    1.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8091    3.8143    1.7221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7648    3.6180   -0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0024    4.9303   -0.8141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5545    3.0789   -1.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0195    2.5810   -2.3284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1331    0.9953    1.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5908    2.0350    2.2219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9918    0.1145    0.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5468   -0.6006   -0.1281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4853   -1.9987    0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6944   -2.5442   -0.8603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0867   -3.6328   -1.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8646   -3.3327   -2.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7645   -4.6083   -0.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1047   -5.7404   -1.4170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0046   -4.0033   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0585   -4.2430   -0.9290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8497   -2.5631    0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7504   -1.8138   -0.4549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1163   -0.7212    0.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9225   -1.1162   -0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0500   -0.0969   -0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2153    0.4171   -1.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2931   -0.7548    0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7982   -1.7976   -0.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2635   -2.1231   -0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0024   -1.4670    0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4890   -2.1015    1.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1061    0.0797    0.7586 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9029    1.1937    0.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1419    2.2490   -0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1161    2.8396   -2.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6964    3.3271   -0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2893    1.5828   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2875   -0.2378   -2.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8465    0.2586   -1.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7011   -0.9249    0.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9888   -2.0703   -1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9710   -1.7003    1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5400   -3.0828    0.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6859   -3.0559   -1.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9127   -1.2488   -2.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2786   -2.3826   -2.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7548   -1.3974    1.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7034    0.2942   -0.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8270    0.5088    2.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5907    1.8385    0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7947    0.2107   -0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0099    1.2796   -0.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540    1.6340    2.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5357    0.0593    2.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0950    2.2685    2.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3753    2.2654   -0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351    2.3429    1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0482    0.4983   -0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7599    0.8382   -0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9526    3.6716   -0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1602    1.4084   -1.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3845    2.6383   -2.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3757    3.1311   -3.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7854    0.8924   -0.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5494    1.1344   -1.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9735    2.4828    2.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6092    2.3066    3.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7606    0.6465    2.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9096    1.9963    2.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9078    4.4613    1.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5099    3.5499    1.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6285    2.9965   -0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4932    4.8908   -1.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8974    3.9334   -1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6796    1.8569   -2.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8759    0.4327    2.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8830    1.9166    3.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5891   -0.5274    1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9587   -2.1042    1.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1363   -4.1468   -1.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1620   -2.2729   -2.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8086   -3.9462   -2.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3077   -3.5842   -3.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0643   -4.8817    0.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2099   -6.4983   -0.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2276   -4.6317    0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2582   -5.2050   -0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1669   -2.4327    1.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0729   -2.3453   -1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8443   -1.5490    0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4754   -0.6774    1.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2409   -2.1244   -0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3891   -1.1314   -1.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6573    1.3588   -1.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8505   -0.3310   -2.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2658    0.6153   -1.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8633   -1.2044    1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2726   -2.7532   -0.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4146   -1.5956   -1.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6434   -1.8184   -1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4674   -3.2199   -0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4292   -1.4091    2.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3054   -2.8353    2.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6217   -2.7575    1.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8872    1.1612    0.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3958    2.1039    0.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 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  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 24 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 17 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
  9 59  1  0
 59 60  1  0
 60  2  1  0
 59  5  1  0
 57  8  1  0
 57 11  1  0
 54 12  1  0
 52 15  1  0
 38 19  1  0
 48 40  1  0
 34 26  1  0
  1 61  1  0
  1 62  1  0
  1 63  1  0
  2 64  1  0
  3 65  1  0
  3 66  1  0
  4 67  1  0
  4 68  1  0
  5 69  1  0
  6 70  1  0
  7 71  1  0
  7 72  1  0
  7 73  1  0
  8 74  1  0
  9 75  1  0
 10 76  1  0
 10 77  1  0
 11 78  1  0
 12 79  1  0
 13 80  1  0
 13 81  1  0
 14 82  1  0
 16 83  1  0
 16 84  1  0
 17 85  1  0
 19 86  1  0
 21 87  1  0
 22 88  1  0
 22 89  1  0
 23 90  1  0
 24 91  1  0
 26 92  1  0
 28 93  1  0
 29 94  1  0
 29 95  1  0
 29 96  1  0
 30 97  1  0
 31 98  1  0
 32 99  1  0
 33100  1  0
 34101  1  0
 35102  1  0
 36103  1  0
 37104  1  0
 38105  1  0
 40106  1  0
 42107  1  0
 43108  1  0
 43109  1  0
 43110  1  0
 44111  1  0
 45112  1  0
 46113  1  0
 47114  1  0
 48115  1  0
 49116  1  0
 50117  1  0
 50118  1  0
 51119  1  0
 51120  1  0
 53121  1  0
 53122  1  0
 53123  1  0
 54124  1  0
 55125  1  0
 55126  1  0
 56127  1  0
 56128  1  0
 58129  1  0
 58130  1  0
 58131  1  0
 60132  1  0
 60133  1  0
M  END
Download

3D SDF for HMDB0039353 (alpha-Chaconine)


  Mrv0541 05061311032D          

 60 68  0  0  0  0            999 V2000
    3.1087   -1.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3933    1.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5211   -2.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2267    0.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0642    0.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5570    1.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3886   -0.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0489   -1.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2399   -1.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9330    0.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6823    0.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2552    0.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8733    0.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4462    1.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4024   -1.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5049   -0.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4621   -1.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1961   -3.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531   -0.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4035    0.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9766   -3.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0358    0.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5934   -0.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9468   -0.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9753   -0.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5198    0.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1663   -0.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7420    0.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8315   -0.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7405   -2.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0768    0.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2412   -4.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5802    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6967   -4.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3892    1.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8877   -4.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6538    0.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0940   -2.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5496   -2.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8294   -1.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6231   -3.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1093   -0.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0204   -1.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3288   -0.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9017    0.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0066   -0.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3871   -3.2191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0502   -4.3502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3156    2.2244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9613   -5.5899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9337    1.9012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3432   -5.2667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4628    0.3383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9030   -2.4642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1676   -3.2456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3003    0.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7559   -0.5781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4760   -1.9794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8141   -3.7038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3739   -0.9013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 19  1  1  0  0  0  0
 19  7  1  0  0  0  0
 19 17  1  0  0  0  0
 20  2  1  0  0  0  0
 21  3  1  0  0  0  0
 22  4  1  0  0  0  0
 23  8  2  0  0  0  0
 23 15  1  0  0  0  0
 24 11  1  0  0  0  0
 24 15  1  0  0  0  0
 25  9  1  0  0  0  0
 26 12  1  0  0  0  0
 26 25  1  0  0  0  0
 27 16  1  0  0  0  0
 27 25  1  0  0  0  0
 28 10  1  0  0  0  0
 28 20  1  0  0  0  0
 29 16  1  0  0  0  0
 30 18  1  0  0  0  0
 31 20  1  0  0  0  0
 31 29  1  0  0  0  0
 32 21  1  0  0  0  0
 33 22  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 37 35  1  0  0  0  0
 39 30  1  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 36  1  0  0  0  0
 42 37  1  0  0  0  0
 43 40  1  0  0  0  0
 44  5  1  0  0  0  0
 44 13  1  0  0  0  0
 44 23  1  0  0  0  0
 44 26  1  0  0  0  0
 45  6  1  0  0  0  0
 45 14  1  0  0  0  0
 45 27  1  0  0  0  0
 45 31  1  0  0  0  0
 46 17  1  0  0  0  0
 46 28  1  0  0  0  0
 46 29  1  0  0  0  0
 47 18  1  0  0  0  0
 48 32  1  0  0  0  0
 49 33  1  0  0  0  0
 50 34  1  0  0  0  0
 51 35  1  0  0  0  0
 52 36  1  0  0  0  0
 53 37  1  0  0  0  0
 54 38  1  0  0  0  0
 55 21  1  0  0  0  0
 55 41  1  0  0  0  0
 56 22  1  0  0  0  0
 56 42  1  0  0  0  0
 57 24  1  0  0  0  0
 57 43  1  0  0  0  0
 58 30  1  0  0  0  0
 58 43  1  0  0  0  0
 59 39  1  0  0  0  0
 59 41  1  0  0  0  0
 60 40  1  0  0  0  0
 60 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039353

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2CCC(C)CN2C2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C12)OC1OC(CO)C(OC2OC(C)C(O)C(O)C2O)C(O)C1OC1OC(C)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C45H73NO14/c1-19-7-10-28-20(2)31-29(46(28)17-19)16-27-25-9-8-23-15-24(11-13-44(23,5)26(25)12-14-45(27,31)6)57-43-40(60-42-37(53)35(51)33(49)22(4)56-42)38(54)39(30(18-47)58-43)59-41-36(52)34(50)32(48)21(3)55-41/h8,19-22,24-43,47-54H,7,9-18H2,1-6H3

> <INCHI_KEY>
TYNQWWGVEGFKRU-UHFFFAOYSA-N

> <FORMULA>
C45H73NO14

> <MOLECULAR_WEIGHT>
852.0594

> <EXACT_MASS>
851.503106049

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
96.30670834802265

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[4-hydroxy-2-(hydroxymethyl)-6-({10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-yl}oxy)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
0.6103215601378127

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.563149400649408

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.218002600948315

> <JCHEM_PKA_STRONGEST_BASIC>
11.784001120236216

> <JCHEM_POLAR_SURFACE_AREA>
220.45999999999995

> <JCHEM_REFRACTIVITY>
215.00990000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[4-hydroxy-2-(hydroxymethyl)-6-({10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-yl}oxy)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0039353 (alpha-Chaconine)

HMDB0039353
     RDKit          3D
alpha-Chaconine
133141  0  0  0  0  0  0  0  0999 V2000
   11.1396    2.4835   -1.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1790    1.2959   -1.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7784    0.0301   -1.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7823   -1.1079   -0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6409   -1.2098    0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4416   -2.0412   -0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3082   -2.1356   -1.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4029   -1.3469    0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8105    0.1133    0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7091    0.7766    1.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5742    0.0010    0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2346    0.3803    0.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7921    0.8862    1.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    1.4645    1.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6974    1.0234    0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3537    1.6712    0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6945    0.5919    0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8054    0.9589    1.1363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9723    1.0873    0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4522    2.3776    0.4000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6158    2.6242   -0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4132    2.4542   -1.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4482    3.3025   -2.2689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6744    1.6453    0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8452    2.3402    0.4276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8977    1.9439   -0.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8669    1.3941    0.4710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9805    2.2704    1.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8468    1.7291    2.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5639    3.5994    1.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8091    3.8143    1.7221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7648    3.6180   -0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0024    4.9303   -0.8141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5545    3.0789   -1.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0195    2.5810   -2.3284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1331    0.9953    1.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5908    2.0350    2.2219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9918    0.1145    0.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5468   -0.6006   -0.1281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4853   -1.9987    0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6944   -2.5442   -0.8603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0867   -3.6328   -1.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8646   -3.3327   -2.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7645   -4.6083   -0.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1047   -5.7404   -1.4170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0046   -4.0033   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0585   -4.2430   -0.9290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8497   -2.5631    0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7504   -1.8138   -0.4549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1163   -0.7212    0.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9225   -1.1162   -0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0500   -0.0969   -0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2153    0.4171   -1.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2931   -0.7548    0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7982   -1.7976   -0.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2635   -2.1231   -0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0024   -1.4670    0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4890   -2.1015    1.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1061    0.0797    0.7586 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9029    1.1937    0.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1419    2.2490   -0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1161    2.8396   -2.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6964    3.3271   -0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2893    1.5828   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2875   -0.2378   -2.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8465    0.2586   -1.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7011   -0.9249    0.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9888   -2.0703   -1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9710   -1.7003    1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5400   -3.0828    0.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6859   -3.0559   -1.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9127   -1.2488   -2.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2786   -2.3826   -2.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7548   -1.3974    1.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7034    0.2942   -0.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8270    0.5088    2.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5907    1.8385    0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7947    0.2107   -0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0099    1.2796   -0.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540    1.6340    2.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5357    0.0593    2.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0950    2.2685    2.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3753    2.2654   -0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351    2.3429    1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0482    0.4983   -0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7599    0.8382   -0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9526    3.6716   -0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1602    1.4084   -1.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3845    2.6383   -2.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3757    3.1311   -3.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7854    0.8924   -0.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5494    1.1344   -1.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9735    2.4828    2.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6092    2.3066    3.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7606    0.6465    2.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9096    1.9963    2.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9078    4.4613    1.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5099    3.5499    1.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6285    2.9965   -0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4932    4.8908   -1.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8974    3.9334   -1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6796    1.8569   -2.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8759    0.4327    2.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8830    1.9166    3.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5891   -0.5274    1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9587   -2.1042    1.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1363   -4.1468   -1.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1620   -2.2729   -2.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8086   -3.9462   -2.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3077   -3.5842   -3.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0643   -4.8817    0.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2099   -6.4983   -0.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2276   -4.6317    0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2582   -5.2050   -0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1669   -2.4327    1.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0729   -2.3453   -1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8443   -1.5490    0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4754   -0.6774    1.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2409   -2.1244   -0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3891   -1.1314   -1.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6573    1.3588   -1.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8505   -0.3310   -2.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2658    0.6153   -1.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8633   -1.2044    1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2726   -2.7532   -0.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4146   -1.5956   -1.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6434   -1.8184   -1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4674   -3.2199   -0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4292   -1.4091    2.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3054   -2.8353    2.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6217   -2.7575    1.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8872    1.1612    0.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3958    2.1039    0.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 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  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 24 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 17 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
  9 59  1  0
 59 60  1  0
 60  2  1  0
 59  5  1  0
 57  8  1  0
 57 11  1  0
 54 12  1  0
 52 15  1  0
 38 19  1  0
 48 40  1  0
 34 26  1  0
  1 61  1  0
  1 62  1  0
  1 63  1  0
  2 64  1  0
  3 65  1  0
  3 66  1  0
  4 67  1  0
  4 68  1  0
  5 69  1  0
  6 70  1  0
  7 71  1  0
  7 72  1  0
  7 73  1  0
  8 74  1  0
  9 75  1  0
 10 76  1  0
 10 77  1  0
 11 78  1  0
 12 79  1  0
 13 80  1  0
 13 81  1  0
 14 82  1  0
 16 83  1  0
 16 84  1  0
 17 85  1  0
 19 86  1  0
 21 87  1  0
 22 88  1  0
 22 89  1  0
 23 90  1  0
 24 91  1  0
 26 92  1  0
 28 93  1  0
 29 94  1  0
 29 95  1  0
 29 96  1  0
 30 97  1  0
 31 98  1  0
 32 99  1  0
 33100  1  0
 34101  1  0
 35102  1  0
 36103  1  0
 37104  1  0
 38105  1  0
 40106  1  0
 42107  1  0
 43108  1  0
 43109  1  0
 43110  1  0
 44111  1  0
 45112  1  0
 46113  1  0
 47114  1  0
 48115  1  0
 49116  1  0
 50117  1  0
 50118  1  0
 51119  1  0
 51120  1  0
 53121  1  0
 53122  1  0
 53123  1  0
 54124  1  0
 55125  1  0
 55126  1  0
 56127  1  0
 56128  1  0
 58129  1  0
 58130  1  0
 58131  1  0
 60132  1  0
 60133  1  0
M  END
Download

PDB for HMDB0039353 (alpha-Chaconine)

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       5.803  -2.790   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.067   3.141   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      28.973  -5.203   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.957   1.838   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.920   1.284   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.240   2.130   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.325  -0.174   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.891  -2.790   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.381  -2.488   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.342   0.983   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.940   0.681   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.410   1.586   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.430   0.983   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.900   1.888   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      19.418  -1.935   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.142  -1.648   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.329  -1.935   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.899  -6.311   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.819  -1.633   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.087   1.602   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      27.956  -6.360   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      22.467   1.536   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.908  -1.633   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.434  -0.777   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.887  -1.030   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.904   0.127   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.377  -0.728   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.852   0.681   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.885  -0.759   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      21.916  -5.153   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.343   0.712   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      28.450  -7.819   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      23.483   2.694   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      27.434  -8.976   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      24.993   2.392   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      25.924  -8.674   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      25.487   0.933   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      24.442  -4.298   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      23.426  -5.455   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      23.948  -2.840   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      25.430  -7.215   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      24.471  -0.224   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      22.438  -2.538   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      17.414  -0.174   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.883   0.731   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0       9.346  -0.777   0.000  0.00  0.00           N+0
HETATM   47  O   UNK     0      19.389  -6.009   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      29.960  -8.120   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      22.989   4.152   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      27.928 -10.434   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      26.010   3.549   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      24.907  -9.831   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      26.997   0.631   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      25.952  -4.600   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      26.446  -6.058   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      22.961   0.078   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      21.944  -1.079   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      21.422  -3.695   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      23.920  -6.914   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      24.965  -1.682   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4   22                                                            
CONECT    5   44                                                            
CONECT    6   45                                                            
CONECT    7   10   19                                                       
CONECT    8    9   23                                                       
CONECT    9    8   25                                                       
CONECT   10    7   28                                                       
CONECT   11   13   24                                                       
CONECT   12   14   26                                                       
CONECT   13   11   44                                                       
CONECT   14   12   45                                                       
CONECT   15   23   24                                                       
CONECT   16   27   29                                                       
CONECT   17   19   46                                                       
CONECT   18   30   47                                                       
CONECT   19    1    7   17                                                  
CONECT   20    2   28   31                                                  
CONECT   21    3   32   55                                                  
CONECT   22    4   33   56                                                  
CONECT   23    8   15   44                                                  
CONECT   24   11   15   57                                                  
CONECT   25    9   26   27                                                  
CONECT   26   12   25   44                                                  
CONECT   27   16   25   45                                                  
CONECT   28   10   20   46                                                  
CONECT   29   16   31   46                                                  
CONECT   30   18   39   58                                                  
CONECT   31   20   29   45                                                  
CONECT   32   21   34   48                                                  
CONECT   33   22   35   49                                                  
CONECT   34   32   36   50                                                  
CONECT   35   33   37   51                                                  
CONECT   36   34   41   52                                                  
CONECT   37   35   42   53                                                  
CONECT   38   39   40   54                                                  
CONECT   39   30   38   59                                                  
CONECT   40   38   43   60                                                  
CONECT   41   36   55   59                                                  
CONECT   42   37   56   60                                                  
CONECT   43   40   57   58                                                  
CONECT   44    5   13   23   26                                             
CONECT   45    6   14   27   31                                             
CONECT   46   17   28   29                                                  
CONECT   47   18                                                            
CONECT   48   32                                                            
CONECT   49   33                                                            
CONECT   50   34                                                            
CONECT   51   35                                                            
CONECT   52   36                                                            
CONECT   53   37                                                            
CONECT   54   38                                                            
CONECT   55   21   41                                                       
CONECT   56   22   42                                                       
CONECT   57   24   43                                                       
CONECT   58   30   43                                                       
CONECT   59   39   41                                                       
CONECT   60   40   42                                                       
MASTER        0    0    0    0    0    0    0    0   60    0  136    0
END
Download

3D PDB for HMDB0039353 (alpha-Chaconine)

COMPND    HMDB0242535
HETATM    1  C1  UNL     1      11.648  -2.175   0.777  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.553  -1.429   0.053  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.022  -0.006  -0.159  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.756   0.857  -0.030  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.667   0.070  -0.664  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.360   0.879  -0.844  1.00  0.00           C  
HETATM    7  C7  UNL     1       6.583   0.060  -1.794  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.954   1.001   0.550  1.00  0.00           C  
HETATM    9  C9  UNL     1       7.268  -0.355   1.145  1.00  0.00           C  
HETATM   10  C10 UNL     1       5.934  -0.993   1.270  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.907   0.131   1.335  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.719  -0.318   0.553  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.990  -1.376   1.346  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.534  -1.309   1.198  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.849  -0.180   0.978  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.595  -0.277   0.851  1.00  0.00           C  
HETATM   17  C17 UNL     1      -1.322   0.997   0.845  1.00  0.00           C  
HETATM   18  O1  UNL     1      -2.173   0.985  -0.288  1.00  0.00           O  
HETATM   19  C18 UNL     1      -3.518   0.944   0.061  1.00  0.00           C  
HETATM   20  O2  UNL     1      -4.156   1.973  -0.600  1.00  0.00           O  
HETATM   21  C19 UNL     1      -3.751   1.881  -1.957  1.00  0.00           C  
HETATM   22  C20 UNL     1      -4.036   3.240  -2.545  1.00  0.00           C  
HETATM   23  O3  UNL     1      -3.697   3.290  -3.885  1.00  0.00           O  
HETATM   24  C21 UNL     1      -4.510   0.765  -2.568  1.00  0.00           C  
HETATM   25  O4  UNL     1      -5.859   0.954  -2.510  1.00  0.00           O  
HETATM   26  C22 UNL     1      -6.517   0.852  -3.706  1.00  0.00           C  
HETATM   27  O5  UNL     1      -7.410  -0.251  -3.532  1.00  0.00           O  
HETATM   28  C23 UNL     1      -7.884  -0.143  -2.227  1.00  0.00           C  
HETATM   29  C24 UNL     1      -8.732  -1.364  -1.861  1.00  0.00           C  
HETATM   30  C25 UNL     1      -8.799   1.056  -2.117  1.00  0.00           C  
HETATM   31  O6  UNL     1      -9.920   0.785  -2.864  1.00  0.00           O  
HETATM   32  C26 UNL     1      -8.121   2.315  -2.633  1.00  0.00           C  
HETATM   33  O7  UNL     1      -9.101   3.270  -2.827  1.00  0.00           O  
HETATM   34  C27 UNL     1      -7.411   2.030  -3.944  1.00  0.00           C  
HETATM   35  O8  UNL     1      -6.725   3.145  -4.360  1.00  0.00           O  
HETATM   36  C28 UNL     1      -4.088  -0.536  -1.880  1.00  0.00           C  
HETATM   37  O9  UNL     1      -4.938  -1.593  -2.197  1.00  0.00           O  
HETATM   38  C29 UNL     1      -4.018  -0.419  -0.395  1.00  0.00           C  
HETATM   39  O10 UNL     1      -5.141  -0.843   0.266  1.00  0.00           O  
HETATM   40  C30 UNL     1      -4.939  -1.914   1.115  1.00  0.00           C  
HETATM   41  O11 UNL     1      -5.719  -3.020   0.844  1.00  0.00           O  
HETATM   42  C31 UNL     1      -5.100  -4.120   1.439  1.00  0.00           C  
HETATM   43  C32 UNL     1      -5.955  -5.346   1.464  1.00  0.00           C  
HETATM   44  C33 UNL     1      -4.643  -3.804   2.848  1.00  0.00           C  
HETATM   45  O12 UNL     1      -4.874  -4.893   3.684  1.00  0.00           O  
HETATM   46  C34 UNL     1      -5.404  -2.624   3.421  1.00  0.00           C  
HETATM   47  O13 UNL     1      -6.719  -2.932   3.689  1.00  0.00           O  
HETATM   48  C35 UNL     1      -5.281  -1.431   2.508  1.00  0.00           C  
HETATM   49  O14 UNL     1      -6.545  -0.827   2.426  1.00  0.00           O  
HETATM   50  C36 UNL     1      -0.567   2.266   0.779  1.00  0.00           C  
HETATM   51  C37 UNL     1       0.833   2.174   0.225  1.00  0.00           C  
HETATM   52  C38 UNL     1       1.618   1.060   0.875  1.00  0.00           C  
HETATM   53  C39 UNL     1       1.942   1.519   2.265  1.00  0.00           C  
HETATM   54  C40 UNL     1       2.824   0.732   0.015  1.00  0.00           C  
HETATM   55  C41 UNL     1       3.545   1.875  -0.570  1.00  0.00           C  
HETATM   56  C42 UNL     1       4.868   2.259  -0.038  1.00  0.00           C  
HETATM   57  C43 UNL     1       5.570   1.384   0.921  1.00  0.00           C  
HETATM   58  C44 UNL     1       5.743   2.208   2.225  1.00  0.00           C  
HETATM   59  N1  UNL     1       8.145  -1.003   0.202  1.00  0.00           N  
HETATM   60  C45 UNL     1       9.318  -1.468   0.943  1.00  0.00           C  
HETATM   61  H1  UNL     1      11.540  -3.273   0.665  1.00  0.00           H  
HETATM   62  H2  UNL     1      12.638  -1.853   0.354  1.00  0.00           H  
HETATM   63  H3  UNL     1      11.627  -1.890   1.847  1.00  0.00           H  
HETATM   64  H4  UNL     1      10.262  -1.915  -0.897  1.00  0.00           H  
HETATM   65  H5  UNL     1      11.761   0.314   0.584  1.00  0.00           H  
HETATM   66  H6  UNL     1      11.355   0.119  -1.204  1.00  0.00           H  
HETATM   67  H7  UNL     1       9.860   1.822  -0.521  1.00  0.00           H  
HETATM   68  H8  UNL     1       9.648   1.023   1.058  1.00  0.00           H  
HETATM   69  H9  UNL     1       8.994  -0.371  -1.608  1.00  0.00           H  
HETATM   70  H10 UNL     1       7.626   1.866  -1.275  1.00  0.00           H  
HETATM   71  H11 UNL     1       6.693  -1.051  -1.618  1.00  0.00           H  
HETATM   72  H12 UNL     1       5.537   0.253  -1.936  1.00  0.00           H  
HETATM   73  H13 UNL     1       7.074   0.193  -2.806  1.00  0.00           H  
HETATM   74  H14 UNL     1       7.729   1.690   1.020  1.00  0.00           H  
HETATM   75  H15 UNL     1       7.738  -0.254   2.144  1.00  0.00           H  
HETATM   76  H16 UNL     1       5.945  -1.618   2.197  1.00  0.00           H  
HETATM   77  H17 UNL     1       5.695  -1.706   0.453  1.00  0.00           H  
HETATM   78  H18 UNL     1       4.566   0.128   2.416  1.00  0.00           H  
HETATM   79  H19 UNL     1       4.151  -0.867  -0.342  1.00  0.00           H  
HETATM   80  H20 UNL     1       3.314  -2.414   1.022  1.00  0.00           H  
HETATM   81  H21 UNL     1       3.322  -1.350   2.417  1.00  0.00           H  
HETATM   82  H22 UNL     1       0.959  -2.222   1.268  1.00  0.00           H  
HETATM   83  H23 UNL     1      -1.040  -0.945   1.656  1.00  0.00           H  
HETATM   84  H24 UNL     1      -0.806  -0.806  -0.151  1.00  0.00           H  
HETATM   85  H25 UNL     1      -2.038   0.981   1.717  1.00  0.00           H  
HETATM   86  H26 UNL     1      -3.598   0.951   1.150  1.00  0.00           H  
HETATM   87  H27 UNL     1      -2.638   1.716  -1.993  1.00  0.00           H  
HETATM   88  H28 UNL     1      -3.372   3.969  -1.973  1.00  0.00           H  
HETATM   89  H29 UNL     1      -5.059   3.583  -2.313  1.00  0.00           H  
HETATM   90  H30 UNL     1      -3.682   4.251  -4.159  1.00  0.00           H  
HETATM   91  H31 UNL     1      -4.193   0.643  -3.644  1.00  0.00           H  
HETATM   92  H32 UNL     1      -5.890   0.681  -4.588  1.00  0.00           H  
HETATM   93  H33 UNL     1      -7.105  -0.072  -1.469  1.00  0.00           H  
HETATM   94  H34 UNL     1      -9.676  -1.401  -2.404  1.00  0.00           H  
HETATM   95  H35 UNL     1      -8.091  -2.267  -2.042  1.00  0.00           H  
HETATM   96  H36 UNL     1      -8.930  -1.366  -0.771  1.00  0.00           H  
HETATM   97  H37 UNL     1      -8.999   1.219  -1.040  1.00  0.00           H  
HETATM   98  H38 UNL     1     -10.511   1.580  -2.843  1.00  0.00           H  
HETATM   99  H39 UNL     1      -7.365   2.708  -1.933  1.00  0.00           H  
HETATM  100  H40 UNL     1      -8.750   4.154  -2.572  1.00  0.00           H  
HETATM  101  H41 UNL     1      -8.157   1.798  -4.751  1.00  0.00           H  
HETATM  102  H42 UNL     1      -6.923   3.953  -3.852  1.00  0.00           H  
HETATM  103  H43 UNL     1      -3.095  -0.795  -2.333  1.00  0.00           H  
HETATM  104  H44 UNL     1      -4.424  -2.431  -2.140  1.00  0.00           H  
HETATM  105  H45 UNL     1      -3.192  -1.120  -0.059  1.00  0.00           H  
HETATM  106  H46 UNL     1      -3.887  -2.258   1.140  1.00  0.00           H  
HETATM  107  H47 UNL     1      -4.190  -4.340   0.843  1.00  0.00           H  
HETATM  108  H48 UNL     1      -6.332  -5.503   2.514  1.00  0.00           H  
HETATM  109  H49 UNL     1      -5.376  -6.277   1.238  1.00  0.00           H  
HETATM  110  H50 UNL     1      -6.855  -5.243   0.835  1.00  0.00           H  
HETATM  111  H51 UNL     1      -3.557  -3.574   2.909  1.00  0.00           H  
HETATM  112  H52 UNL     1      -4.320  -4.737   4.514  1.00  0.00           H  
HETATM  113  H53 UNL     1      -4.919  -2.359   4.383  1.00  0.00           H  
HETATM  114  H54 UNL     1      -7.126  -2.427   4.418  1.00  0.00           H  
HETATM  115  H55 UNL     1      -4.550  -0.677   2.873  1.00  0.00           H  
HETATM  116  H56 UNL     1      -6.682  -0.265   3.228  1.00  0.00           H  
HETATM  117  H57 UNL     1      -0.588   2.739   1.785  1.00  0.00           H  
HETATM  118  H58 UNL     1      -1.083   3.035   0.123  1.00  0.00           H  
HETATM  119  H59 UNL     1       1.322   3.137   0.586  1.00  0.00           H  
HETATM  120  H60 UNL     1       0.783   2.098  -0.861  1.00  0.00           H  
HETATM  121  H61 UNL     1       2.322   0.734   2.941  1.00  0.00           H  
HETATM  122  H62 UNL     1       0.942   1.794   2.720  1.00  0.00           H  
HETATM  123  H63 UNL     1       2.503   2.471   2.293  1.00  0.00           H  
HETATM  124  H64 UNL     1       2.293   0.222  -0.867  1.00  0.00           H  
HETATM  125  H65 UNL     1       2.828   2.750  -0.597  1.00  0.00           H  
HETATM  126  H66 UNL     1       3.685   1.703  -1.689  1.00  0.00           H  
HETATM  127  H67 UNL     1       5.616   2.437  -0.877  1.00  0.00           H  
HETATM  128  H68 UNL     1       4.757   3.315   0.365  1.00  0.00           H  
HETATM  129  H69 UNL     1       6.014   3.244   1.998  1.00  0.00           H  
HETATM  130  H70 UNL     1       4.806   2.137   2.793  1.00  0.00           H  
HETATM  131  H71 UNL     1       6.505   1.656   2.813  1.00  0.00           H  
HETATM  132  H72 UNL     1       9.457  -0.906   1.874  1.00  0.00           H  
HETATM  133  H73 UNL     1       9.152  -2.524   1.201  1.00  0.00           H  
CONECT    1    2   61   62   63
CONECT    2    3   60   64
CONECT    3    4   65   66
CONECT    4    5   67   68
CONECT    5    6   59   69
CONECT    6    7    8   70
CONECT    7   71   72   73
CONECT    8    9   57   74
CONECT    9   10   59   75
CONECT   10   11   76   77
CONECT   11   12   57   78
CONECT   12   13   54   79
CONECT   13   14   80   81
CONECT   14   15   15   82
CONECT   15   16   52
CONECT   16   17   83   84
CONECT   17   18   50   85
CONECT   18   19
CONECT   19   20   38   86
CONECT   20   21
CONECT   21   22   24   87
CONECT   22   23   88   89
CONECT   23   90
CONECT   24   25   36   91
CONECT   25   26
CONECT   26   27   34   92
CONECT   27   28
CONECT   28   29   30   93
CONECT   29   94   95   96
CONECT   30   31   32   97
CONECT   31   98
CONECT   32   33   34   99
CONECT   33  100
CONECT   34   35  101
CONECT   35  102
CONECT   36   37   38  103
CONECT   37  104
CONECT   38   39  105
CONECT   39   40
CONECT   40   41   48  106
CONECT   41   42
CONECT   42   43   44  107
CONECT   43  108  109  110
CONECT   44   45   46  111
CONECT   45  112
CONECT   46   47   48  113
CONECT   47  114
CONECT   48   49  115
CONECT   49  116
CONECT   50   51  117  118
CONECT   51   52  119  120
CONECT   52   53   54
CONECT   53  121  122  123
CONECT   54   55  124
CONECT   55   56  125  126
CONECT   56   57  127  128
CONECT   57   58
CONECT   58  129  130  131
CONECT   59   60
CONECT   60  132  133
END
Download

SMILES for HMDB0039353 (alpha-Chaconine)

CC1C2CCC(C)CN2C2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C12)OC1OC(CO)C(OC2OC(C)C(O)C(O)C2O)C(O)C1OC1OC(C)C(O)C(O)C1O
Download

INCHI for HMDB0039353 (alpha-Chaconine)

InChI=1S/C45H73NO14/c1-19-7-10-28-20(2)31-29(46(28)17-19)16-27-25-9-8-23-15-24(11-13-44(23,5)26(25)12-14-45(27,31)6)57-43-40(60-42-37(53)35(51)33(49)22(4)56-42)38(54)39(30(18-47)58-43)59-41-36(52)34(50)32(48)21(3)55-41/h8,19-22,24-43,47-54H,7,9-18H2,1-6H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
a-ChaconineGenerator
Α-chaconineGenerator
ChaconineHMDB
ConineMeSH
alpha-ChaconineMeSH
Chemical FormulaC45H73NO14
Average Molecular Weight852.0594
Monoisotopic Molecular Weight851.503106049
IUPAC Name2-{[4-hydroxy-2-(hydroxymethyl)-6-({10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-yl}oxy)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
Traditional Name2-{[4-hydroxy-2-(hydroxymethyl)-6-({10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-yl}oxy)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
CAS Registry Number20562-03-2
SMILES
CC1C2CCC(C)CN2C2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C12)OC1OC(CO)C(OC2OC(C)C(O)C(O)C2O)C(O)C1OC1OC(C)C(O)C(O)C1O
InChI Identifier
InChI=1S/C45H73NO14/c1-19-7-10-28-20(2)31-29(46(28)17-19)16-27-25-9-8-23-15-24(11-13-44(23,5)26(25)12-14-45(27,31)6)57-43-40(60-42-37(53)35(51)33(49)22(4)56-42)38(54)39(30(18-47)58-43)59-41-36(52)34(50)32(48)21(3)55-41/h8,19-22,24-43,47-54H,7,9-18H2,1-6H3
InChI KeyTYNQWWGVEGFKRU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroidal glycosides
Direct ParentSteroidal saponins
Alternative Parents
Substituents
  • Steroidal saponin
  • Diterpene glycoside
  • Solanidane skeleton
  • Oligosaccharide
  • Diterpenoid
  • Steroidal alkaloid
  • Azasteroid
  • Delta-5-steroid
  • Terpene glycoside
  • Glycosyl compound
  • O-glycosyl compound
  • Alkaloid or derivatives
  • Indolizidine
  • Piperidine
  • Oxane
  • N-alkylpyrrolidine
  • Pyrrolidine
  • Tertiary aliphatic amine
  • Tertiary amine
  • Secondary alcohol
  • Acetal
  • Organoheterocyclic compound
  • Azacycle
  • Oxacycle
  • Polyol
  • Alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Amine
  • Primary alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point243 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.29 g/LALOGPS
logP1.87ALOGPS
logP0.61ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)12.22ChemAxon
pKa (Strongest Basic)11.78ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area220.46 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity215.01 m³·mol⁻¹ChemAxon
Polarizability96.31 ųChemAxon
Number of Rings9ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-314.85130932474
DeepCCS[M+Na]+289.38430932474
AllCCS[M+H]+279.132859911
AllCCS[M+H-H2O]+279.332859911
AllCCS[M+NH4]+278.932859911
AllCCS[M+Na]+278.832859911
AllCCS[M-H]-240.832859911
AllCCS[M+Na-2H]-246.832859911
AllCCS[M+HCOO]-253.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
alpha-ChaconineCC1C2CCC(C)CN2C2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C12)OC1OC(CO)C(OC2OC(C)C(O)C(O)C2O)C(O)C1OC1OC(C)C(O)C(O)C1O4058.7Standard polar33892256
alpha-ChaconineCC1C2CCC(C)CN2C2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C12)OC1OC(CO)C(OC2OC(C)C(O)C(O)C2O)C(O)C1OC1OC(C)C(O)C(O)C1O4332.4Standard non polar33892256
alpha-ChaconineCC1C2CCC(C)CN2C2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C12)OC1OC(CO)C(OC2OC(C)C(O)C(O)C2O)C(O)C1OC1OC(C)C(O)C(O)C1O6212.7Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - alpha-Chaconine 6V, Positive-QTOFsplash10-0udi-0200000190-6d9e495c017061695d922021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - alpha-Chaconine 6V, Positive-QTOFsplash10-0udi-0110000190-2e86417f4bebda88f5a72021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - alpha-Chaconine 6V, Positive-QTOFsplash10-0udi-1410000900-996b0c2e27f52bd986b52021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - alpha-Chaconine 6V, Positive-QTOFsplash10-0udi-0000000090-83c168c4c7192f0110de2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - alpha-Chaconine 6V, Positive-QTOFsplash10-0udi-0000000090-0e5b23e9074a490ffa0b2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - alpha-Chaconine 6V, Negative-QTOFsplash10-0udi-0200000190-96329cee52f009f74c872021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - alpha-Chaconine 6V, Positive-QTOFsplash10-0udi-0400000940-671c2cf8cc90dc83fa992021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - alpha-Chaconine 6V, Positive-QTOFsplash10-0udr-6900000000-b0ce1f718289203e6c7b2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - alpha-Chaconine 6V, Positive-QTOFsplash10-0udi-0000000090-26d34982fdb6e82fe6802021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - alpha-Chaconine 6V, Positive-QTOFsplash10-0udi-0000000090-6caad5aeed2685c071cd2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - alpha-Chaconine 6V, Positive-QTOFsplash10-0w2i-5910000000-a1faf2c210f6b87206af2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - alpha-Chaconine 6V, Positive-QTOFsplash10-0udi-1720000920-3698201cba519e3f00cd2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Chaconine 10V, Positive-QTOFsplash10-0541-0009034340-178e833e323a65cd255d2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Chaconine 20V, Positive-QTOFsplash10-052b-0009042100-05ed65999a0f388b6ff62015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Chaconine 40V, Positive-QTOFsplash10-0a4j-0209061000-1ac57f5488b5a57afce92015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Chaconine 10V, Negative-QTOFsplash10-0udj-1219126670-bb552b307c9d7a8ded4c2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Chaconine 20V, Negative-QTOFsplash10-0002-1309022210-ade6a55d69e48c5c5e112015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Chaconine 40V, Negative-QTOFsplash10-01ot-2509020000-6d03be521c264ab07afb2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Chaconine 10V, Positive-QTOFsplash10-0ufr-0700001290-87a24f415f3c7015b02a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Chaconine 20V, Positive-QTOFsplash10-0npj-2904051330-7e14c020906c0c7534302021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Chaconine 40V, Positive-QTOFsplash10-056v-9611001100-3589c97eb528ae916b492021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Chaconine 10V, Negative-QTOFsplash10-0udi-0000000190-b28d66a21f14994129142021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Chaconine 20V, Negative-QTOFsplash10-0udm-5711001690-664c5f1412d02fdab0e02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Chaconine 40V, Negative-QTOFsplash10-0006-6400094100-d862c762a4da4f346c722021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB018909
KNApSAcK IDC00002242
Chemspider ID3328941
KEGG Compound IDC10796
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound4115417
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Lu MK, Chen PH, Shih YW, Chang YT, Huang ET, Liu CR, Chen PS: alpha-Chaconine inhibits angiogenesis in vitro by reducing matrix metalloproteinase-2. Biol Pharm Bull. 2010;33(4):622-30. [PubMed:20410596 ]
  2. Oda Y, Saito K, Ohara-Takada A, Mori M: Hydrolysis of the potato glycoalkaloid alpha-chaconine by filamentous fungi. J Biosci Bioeng. 2002;94(4):321-5. [PubMed:16233310 ]
  3. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  4. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  5. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  6. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  7. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  8. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.