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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:36:06 UTC

Update Date

2022-03-07 02:52:30 UTC

HMDB ID

HMDB0030321

Secondary Accession Numbers

HMDB30321

Metabolite Identification

Common Name

beta1-Chaconine

Description

beta1-Chaconine, also known as β1-chaconine, belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. beta1-Chaconine is a very strong basic compound (based on its pKa). Outside of the human body, beta1-chaconine has been detected, but not quantified in, alcoholic beverages and potato. This could make beta1-chaconine a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 05061305092D          

 50 57  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
    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
   15.2565   -2.0059    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
   15.8010   -1.3861    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
   15.5364   -0.6047    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
   14.7274   -0.4431    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
   14.1829   -1.0629    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
   16.6100   -1.5477    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
   16.0809    0.0152    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
   14.4628    0.3383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4475   -1.8443    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
   13.3739   -0.9013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 18  1  1  0  0  0  0
 18  6  1  0  0  0  0
 18 16  1  0  0  0  0
 19  2  1  0  0  0  0
 20  3  1  0  0  0  0
 21  7  2  0  0  0  0
 21 14  1  0  0  0  0
 22 10  1  0  0  0  0
 22 14  1  0  0  0  0
 23  8  1  0  0  0  0
 24 11  1  0  0  0  0
 24 23  1  0  0  0  0
 25 15  1  0  0  0  0
 25 23  1  0  0  0  0
 26  9  1  0  0  0  0
 26 19  1  0  0  0  0
 27 15  1  0  0  0  0
 28 17  1  0  0  0  0
 29 19  1  0  0  0  0
 29 27  1  0  0  0  0
 30 20  1  0  0  0  0
 31 28  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  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
 38  4  1  0  0  0  0
 38 12  1  0  0  0  0
 38 21  1  0  0  0  0
 38 24  1  0  0  0  0
 39  5  1  0  0  0  0
 39 13  1  0  0  0  0
 39 25  1  0  0  0  0
 39 29  1  0  0  0  0
 40 16  1  0  0  0  0
 40 26  1  0  0  0  0
 40 27  1  0  0  0  0
 41 17  1  0  0  0  0
 42 30  1  0  0  0  0
 43 31  1  0  0  0  0
 44 32  1  0  0  0  0
 45 33  1  0  0  0  0
 46 34  1  0  0  0  0
 47 20  1  0  0  0  0
 47 36  1  0  0  0  0
 48 22  1  0  0  0  0
 48 37  1  0  0  0  0
 49 28  1  0  0  0  0
 49 37  1  0  0  0  0
 50 35  1  0  0  0  0
 50 36  1  0  0  0  0
M  END

HMDB0030321
     RDKit          3D
beta1-Chaconine
113120  0  0  0  0  0  0  0  0999 V2000
   10.3248   -0.6476    1.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2898   -0.0321    0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5560    1.4764    0.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4470    2.1965    0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5076    1.1473   -0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1695    1.7342   -0.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7176    2.5976    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5632    0.4220   -1.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8207   -0.2993    0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4724   -0.1698    0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4530   -0.2504   -0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2625    0.5710    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5734   -0.0027    1.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1030    0.0803    1.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6191    0.0416    0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0810    0.1240    0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6528   -0.6410   -1.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0330   -0.4576   -1.1532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7793   -1.5840   -0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5650   -1.9321   -2.0507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3887   -2.9741   -1.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4166   -3.9893   -2.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2300   -5.0745   -2.4709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9529   -3.6871   -0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9157   -4.6951   -0.1845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9899   -2.7583    0.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8996   -3.0629    1.5944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7305   -1.3625    0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2106   -0.4852    1.1132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9870    0.6213    1.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3662    0.5853    2.7102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5039    1.3589    2.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6781    1.5415    4.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3569    2.6888    2.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1301    2.7390    1.0907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9234    3.0497    1.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2358    3.2697    3.1250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2420    1.9275    1.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2655    2.2971   -0.1766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0509   -0.3452   -2.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6775    0.2717   -2.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1444   -0.0903   -1.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5361   -1.5295   -1.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2948    0.8781   -0.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9824    1.2605   -2.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4736    1.3350   -2.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1695    0.2335   -1.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1708   -0.9670   -2.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8847    0.4330    0.7744 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9133   -0.3583    1.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5797   -1.6930    1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0176   -0.6477    2.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2649   -0.0750    1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4877   -0.4380   -0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6906    1.8844    1.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4909    1.5963    0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8471    2.7142   -0.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9961    2.9092    0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9251    0.4780   -1.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4563    2.2711   -1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6784    2.8250    0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2281    3.6024    0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1007    2.3009    1.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3015   -0.1024   -1.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1176   -1.3406    0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3816   -1.0607    1.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3383    0.7097    1.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133   -1.3010   -0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6915    1.5618    0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9271   -1.0609    1.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8967    0.5217    2.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4661    0.1796    2.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4393    1.1766    0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4880   -0.3542    1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5428   -1.7369   -0.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0727   -2.4133   -0.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4174   -2.5870   -1.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7781   -3.5053   -3.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3624   -4.3133   -2.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6191   -5.8445   -2.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9890   -4.2233   -0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5479   -5.2603    0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9554   -2.7991    1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6103   -2.3129    2.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7113   -1.0218   -0.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9262    0.6493    0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3924    0.7899    2.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8191    2.1053    4.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7461    0.5329    4.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6169    2.1034    4.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7384    3.4756    2.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0169    2.3535    1.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9363    3.9682    1.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6742    3.9176    3.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2053    1.8703    1.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0443    2.8167   -0.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6946    0.3387   -2.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0777   -1.3138   -2.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7784    1.3636   -2.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1616   -0.1889   -3.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -2.0593   -0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3636   -2.0482   -1.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333   -1.6975   -2.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7553    1.8192   -0.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6610    0.5498   -3.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6024    2.2386   -2.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7957    2.2875   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7864    1.4027   -3.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0502   -1.9202   -1.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2718   -0.8551   -3.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1068   -0.9505   -3.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9226   -0.2562    2.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061305092D          

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M  END
> <DATABASE_ID>
HMDB0030321

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C39H63NO10/c1-18-6-9-26-19(2)29-27(40(26)16-18)15-25-23-8-7-21-14-22(10-12-38(21,4)24(23)11-13-39(25,29)5)48-37-35(33(45)31(43)28(17-41)49-37)50-36-34(46)32(44)30(42)20(3)47-36/h7,18-20,22-37,41-46H,6,8-17H2,1-5H3

> <INCHI_KEY>
ZLSYCIYRYZUJCZ-UHFFFAOYSA-N

> <FORMULA>
C39H63NO10

> <MOLECULAR_WEIGHT>
705.9182

> <EXACT_MASS>
705.445197241

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
81.2130481438485

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
1.5086522093064294

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.854619980100022

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.945434291156102

> <JCHEM_PKA_STRONGEST_BASIC>
12.43013484948969

> <JCHEM_POLAR_SURFACE_AREA>
161.54

> <JCHEM_REFRACTIVITY>
184.14030000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.21e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030321
     RDKit          3D
beta1-Chaconine
113120  0  0  0  0  0  0  0  0999 V2000
   10.3248   -0.6476    1.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1695    1.7342   -0.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2948    0.8781   -0.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9824    1.2605   -2.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1695    0.2335   -1.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8847    0.4330    0.7744 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6784    2.8250    0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2281    3.6024    0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1007    2.3009    1.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6915    1.5618    0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9271   -1.0609    1.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8967    0.5217    2.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4661    0.1796    2.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4393    1.1766    0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4880   -0.3542    1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5428   -1.7369   -0.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0727   -2.4133   -0.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4174   -2.5870   -1.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7781   -3.5053   -3.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3624   -4.3133   -2.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6191   -5.8445   -2.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9890   -4.2233   -0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5479   -5.2603    0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9554   -2.7991    1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6103   -2.3129    2.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7113   -1.0218   -0.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9262    0.6493    0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3924    0.7899    2.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8191    2.1053    4.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7461    0.5329    4.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6169    2.1034    4.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7384    3.4756    2.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0169    2.3535    1.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9363    3.9682    1.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6742    3.9176    3.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2053    1.8703    1.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0443    2.8167   -0.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6946    0.3387   -2.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0777   -1.3138   -2.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7784    1.3636   -2.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1616   -0.1889   -3.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -2.0593   -0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3636   -2.0482   -1.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333   -1.6975   -2.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7553    1.8192   -0.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6610    0.5498   -3.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6024    2.2386   -2.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7957    2.2875   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7864    1.4027   -3.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0502   -1.9202   -1.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2718   -0.8551   -3.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1068   -0.9505   -3.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9226   -0.2562    2.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7138   -1.4182    1.1245 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
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 13 14  1  0
 14 15  2  0
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 50113  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       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      16.920   1.284   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.240   2.130   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.325  -0.174   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.891  -2.790   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.381  -2.488   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.342   0.983   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.940   0.681   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.410   1.586   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.430   0.983   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.900   1.888   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.418  -1.935   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.142  -1.648   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.329  -1.935   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.899  -6.311   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.819  -1.633   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.087   1.602   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      28.479  -3.744   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.908  -1.633   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.434  -0.777   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.887  -1.030   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.904   0.127   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.377  -0.728   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.852   0.681   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.885  -0.759   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      21.916  -5.153   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.343   0.712   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      29.495  -2.587   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      23.426  -5.455   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      29.001  -1.129   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      24.442  -4.298   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      27.491  -0.827   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      23.948  -2.840   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      26.475  -1.984   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      22.438  -2.538   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.414  -0.174   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.883   0.731   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0       9.346  -0.777   0.000  0.00  0.00           N+0
HETATM   41  O   UNK     0      19.389  -6.009   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      31.005  -2.889   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      23.920  -6.914   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      30.018   0.028   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      25.952  -4.600   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      26.997   0.631   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      26.969  -3.443   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      21.944  -1.079   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      21.422  -3.695   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      24.965  -1.682   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2   19                                                            
CONECT    3   20                                                            
CONECT    4   38                                                            
CONECT    5   39                                                            
CONECT    6    9   18                                                       
CONECT    7    8   21                                                       
CONECT    8    7   23                                                       
CONECT    9    6   26                                                       
CONECT   10   12   22                                                       
CONECT   11   13   24                                                       
CONECT   12   10   38                                                       
CONECT   13   11   39                                                       
CONECT   14   21   22                                                       
CONECT   15   25   27                                                       
CONECT   16   18   40                                                       
CONECT   17   28   41                                                       
CONECT   18    1    6   16                                                  
CONECT   19    2   26   29                                                  
CONECT   20    3   30   47                                                  
CONECT   21    7   14   38                                                  
CONECT   22   10   14   48                                                  
CONECT   23    8   24   25                                                  
CONECT   24   11   23   38                                                  
CONECT   25   15   23   39                                                  
CONECT   26    9   19   40                                                  
CONECT   27   15   29   40                                                  
CONECT   28   17   31   49                                                  
CONECT   29   19   27   39                                                  
CONECT   30   20   32   42                                                  
CONECT   31   28   33   43                                                  
CONECT   32   30   34   44                                                  
CONECT   33   31   35   45                                                  
CONECT   34   32   36   46                                                  
CONECT   35   33   37   50                                                  
CONECT   36   34   47   50                                                  
CONECT   37   35   48   49                                                  
CONECT   38    4   12   21   24                                             
CONECT   39    5   13   25   29                                             
CONECT   40   16   26   27                                                  
CONECT   41   17                                                            
CONECT   42   30                                                            
CONECT   43   31                                                            
CONECT   44   32                                                            
CONECT   45   33                                                            
CONECT   46   34                                                            
CONECT   47   20   36                                                       
CONECT   48   22   37                                                       
CONECT   49   28   37                                                       
CONECT   50   35   36                                                       
MASTER        0    0    0    0    0    0    0    0   50    0  114    0
END

COMPND    HMDB0030321
HETATM    1  C1  UNL     1      10.325  -0.648   1.788  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.290  -0.032   0.875  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.556   1.476   0.864  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.447   2.196   0.081  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.508   1.147  -0.362  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.169   1.734  -0.906  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.718   2.598   0.191  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.563   0.422  -1.146  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.821  -0.299   0.171  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.472  -0.170   0.824  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.453  -0.250  -0.295  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.262   0.571   0.081  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.573  -0.003   1.284  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.103   0.080   1.258  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.619   0.042   0.147  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.081   0.124   0.118  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.653  -0.641  -1.025  1.00  0.00           C  
HETATM   18  O1  UNL     1      -4.033  -0.458  -1.153  1.00  0.00           O  
HETATM   19  C18 UNL     1      -4.779  -1.584  -0.948  1.00  0.00           C  
HETATM   20  O2  UNL     1      -5.565  -1.932  -2.051  1.00  0.00           O  
HETATM   21  C19 UNL     1      -6.389  -2.974  -1.662  1.00  0.00           C  
HETATM   22  C20 UNL     1      -6.417  -3.989  -2.791  1.00  0.00           C  
HETATM   23  O3  UNL     1      -7.230  -5.074  -2.471  1.00  0.00           O  
HETATM   24  C21 UNL     1      -5.953  -3.687  -0.427  1.00  0.00           C  
HETATM   25  O4  UNL     1      -6.916  -4.695  -0.184  1.00  0.00           O  
HETATM   26  C22 UNL     1      -5.990  -2.758   0.785  1.00  0.00           C  
HETATM   27  O5  UNL     1      -4.900  -3.063   1.594  1.00  0.00           O  
HETATM   28  C23 UNL     1      -5.730  -1.362   0.200  1.00  0.00           C  
HETATM   29  O6  UNL     1      -5.211  -0.485   1.113  1.00  0.00           O  
HETATM   30  C24 UNL     1      -5.987   0.621   1.359  1.00  0.00           C  
HETATM   31  O7  UNL     1      -6.366   0.585   2.710  1.00  0.00           O  
HETATM   32  C25 UNL     1      -7.504   1.359   2.921  1.00  0.00           C  
HETATM   33  C26 UNL     1      -7.678   1.541   4.428  1.00  0.00           C  
HETATM   34  C27 UNL     1      -7.357   2.689   2.260  1.00  0.00           C  
HETATM   35  O8  UNL     1      -8.130   2.739   1.091  1.00  0.00           O  
HETATM   36  C28 UNL     1      -5.923   3.050   1.946  1.00  0.00           C  
HETATM   37  O9  UNL     1      -5.236   3.270   3.125  1.00  0.00           O  
HETATM   38  C29 UNL     1      -5.242   1.928   1.166  1.00  0.00           C  
HETATM   39  O10 UNL     1      -5.266   2.297  -0.177  1.00  0.00           O  
HETATM   40  C30 UNL     1      -2.051  -0.345  -2.352  1.00  0.00           C  
HETATM   41  C31 UNL     1      -0.677   0.272  -2.323  1.00  0.00           C  
HETATM   42  C32 UNL     1       0.144  -0.090  -1.126  1.00  0.00           C  
HETATM   43  C33 UNL     1       0.536  -1.530  -1.258  1.00  0.00           C  
HETATM   44  C34 UNL     1       1.295   0.878  -0.998  1.00  0.00           C  
HETATM   45  C35 UNL     1       1.982   1.260  -2.241  1.00  0.00           C  
HETATM   46  C36 UNL     1       3.474   1.335  -2.246  1.00  0.00           C  
HETATM   47  C37 UNL     1       4.170   0.234  -1.520  1.00  0.00           C  
HETATM   48  C38 UNL     1       4.171  -0.967  -2.487  1.00  0.00           C  
HETATM   49  N1  UNL     1       6.885   0.433   0.774  1.00  0.00           N  
HETATM   50  C39 UNL     1       7.913  -0.358   1.368  1.00  0.00           C  
HETATM   51  H1  UNL     1      10.580  -1.693   1.451  1.00  0.00           H  
HETATM   52  H2  UNL     1      10.018  -0.648   2.854  1.00  0.00           H  
HETATM   53  H3  UNL     1      11.265  -0.075   1.656  1.00  0.00           H  
HETATM   54  H4  UNL     1       9.488  -0.438  -0.144  1.00  0.00           H  
HETATM   55  H5  UNL     1       9.691   1.884   1.864  1.00  0.00           H  
HETATM   56  H6  UNL     1      10.491   1.596   0.265  1.00  0.00           H  
HETATM   57  H7  UNL     1       8.847   2.714  -0.797  1.00  0.00           H  
HETATM   58  H8  UNL     1       7.996   2.909   0.782  1.00  0.00           H  
HETATM   59  H9  UNL     1       7.925   0.478  -1.107  1.00  0.00           H  
HETATM   60  H10 UNL     1       6.456   2.271  -1.834  1.00  0.00           H  
HETATM   61  H11 UNL     1       4.678   2.825   0.325  1.00  0.00           H  
HETATM   62  H12 UNL     1       6.228   3.602   0.043  1.00  0.00           H  
HETATM   63  H13 UNL     1       6.101   2.301   1.215  1.00  0.00           H  
HETATM   64  H14 UNL     1       6.301  -0.102  -1.848  1.00  0.00           H  
HETATM   65  H15 UNL     1       6.118  -1.341   0.039  1.00  0.00           H  
HETATM   66  H16 UNL     1       4.382  -1.061   1.514  1.00  0.00           H  
HETATM   67  H17 UNL     1       4.338   0.710   1.459  1.00  0.00           H  
HETATM   68  H18 UNL     1       3.113  -1.301  -0.348  1.00  0.00           H  
HETATM   69  H19 UNL     1       2.691   1.562   0.426  1.00  0.00           H  
HETATM   70  H20 UNL     1       1.927  -1.061   1.480  1.00  0.00           H  
HETATM   71  H21 UNL     1       1.897   0.522   2.236  1.00  0.00           H  
HETATM   72  H22 UNL     1      -0.466   0.180   2.183  1.00  0.00           H  
HETATM   73  H23 UNL     1      -2.439   1.177   0.060  1.00  0.00           H  
HETATM   74  H24 UNL     1      -2.488  -0.354   1.060  1.00  0.00           H  
HETATM   75  H25 UNL     1      -2.543  -1.737  -0.767  1.00  0.00           H  
HETATM   76  H26 UNL     1      -4.073  -2.413  -0.691  1.00  0.00           H  
HETATM   77  H27 UNL     1      -7.417  -2.587  -1.473  1.00  0.00           H  
HETATM   78  H28 UNL     1      -6.778  -3.505  -3.716  1.00  0.00           H  
HETATM   79  H29 UNL     1      -5.362  -4.313  -2.946  1.00  0.00           H  
HETATM   80  H30 UNL     1      -6.619  -5.844  -2.269  1.00  0.00           H  
HETATM   81  H31 UNL     1      -4.989  -4.223  -0.515  1.00  0.00           H  
HETATM   82  H32 UNL     1      -6.548  -5.260   0.566  1.00  0.00           H  
HETATM   83  H33 UNL     1      -6.955  -2.799   1.296  1.00  0.00           H  
HETATM   84  H34 UNL     1      -4.610  -2.313   2.162  1.00  0.00           H  
HETATM   85  H35 UNL     1      -6.711  -1.022  -0.196  1.00  0.00           H  
HETATM   86  H36 UNL     1      -6.926   0.649   0.781  1.00  0.00           H  
HETATM   87  H37 UNL     1      -8.392   0.790   2.544  1.00  0.00           H  
HETATM   88  H38 UNL     1      -6.819   2.105   4.831  1.00  0.00           H  
HETATM   89  H39 UNL     1      -7.746   0.533   4.900  1.00  0.00           H  
HETATM   90  H40 UNL     1      -8.617   2.103   4.558  1.00  0.00           H  
HETATM   91  H41 UNL     1      -7.738   3.476   2.943  1.00  0.00           H  
HETATM   92  H42 UNL     1      -9.017   2.354   1.279  1.00  0.00           H  
HETATM   93  H43 UNL     1      -5.936   3.968   1.331  1.00  0.00           H  
HETATM   94  H44 UNL     1      -5.674   3.918   3.700  1.00  0.00           H  
HETATM   95  H45 UNL     1      -4.205   1.870   1.523  1.00  0.00           H  
HETATM   96  H46 UNL     1      -6.044   2.817  -0.429  1.00  0.00           H  
HETATM   97  H47 UNL     1      -2.695   0.339  -2.970  1.00  0.00           H  
HETATM   98  H48 UNL     1      -2.078  -1.314  -2.936  1.00  0.00           H  
HETATM   99  H49 UNL     1      -0.778   1.364  -2.421  1.00  0.00           H  
HETATM  100  H50 UNL     1      -0.162  -0.189  -3.220  1.00  0.00           H  
HETATM  101  H51 UNL     1       0.714  -2.059  -0.316  1.00  0.00           H  
HETATM  102  H52 UNL     1      -0.364  -2.048  -1.711  1.00  0.00           H  
HETATM  103  H53 UNL     1       1.333  -1.697  -2.012  1.00  0.00           H  
HETATM  104  H54 UNL     1       0.755   1.819  -0.628  1.00  0.00           H  
HETATM  105  H55 UNL     1       1.661   0.550  -3.063  1.00  0.00           H  
HETATM  106  H56 UNL     1       1.602   2.239  -2.605  1.00  0.00           H  
HETATM  107  H57 UNL     1       3.796   2.287  -1.790  1.00  0.00           H  
HETATM  108  H58 UNL     1       3.786   1.403  -3.312  1.00  0.00           H  
HETATM  109  H59 UNL     1       4.050  -1.920  -1.936  1.00  0.00           H  
HETATM  110  H60 UNL     1       3.272  -0.855  -3.116  1.00  0.00           H  
HETATM  111  H61 UNL     1       5.107  -0.951  -3.092  1.00  0.00           H  
HETATM  112  H62 UNL     1       7.923  -0.256   2.487  1.00  0.00           H  
HETATM  113  H63 UNL     1       7.714  -1.418   1.125  1.00  0.00           H  
CONECT    1    2   51   52   53
CONECT    2    3   50   54
CONECT    3    4   55   56
CONECT    4    5   57   58
CONECT    5    6   49   59
CONECT    6    7    8   60
CONECT    7   61   62   63
CONECT    8    9   47   64
CONECT    9   10   49   65
CONECT   10   11   66   67
CONECT   11   12   47   68
CONECT   12   13   44   69
CONECT   13   14   70   71
CONECT   14   15   15   72
CONECT   15   16   42
CONECT   16   17   73   74
CONECT   17   18   40   75
CONECT   18   19
CONECT   19   20   28   76
CONECT   20   21
CONECT   21   22   24   77
CONECT   22   23   78   79
CONECT   23   80
CONECT   24   25   26   81
CONECT   25   82
CONECT   26   27   28   83
CONECT   27   84
CONECT   28   29   85
CONECT   29   30
CONECT   30   31   38   86
CONECT   31   32
CONECT   32   33   34   87
CONECT   33   88   89   90
CONECT   34   35   36   91
CONECT   35   92
CONECT   36   37   38   93
CONECT   37   94
CONECT   38   39   95
CONECT   39   96
CONECT   40   41   97   98
CONECT   41   42   99  100
CONECT   42   43   44
CONECT   43  101  102  103
CONECT   44   45  104
CONECT   45   46  105  106
CONECT   46   47  107  108
CONECT   47   48
CONECT   48  109  110  111
CONECT   49   50
CONECT   50  112  113
END

HMDB0030321
     RDKit          3D
beta1-Chaconine
113120  0  0  0  0  0  0  0  0999 V2000
   10.3248   -0.6476    1.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2898   -0.0321    0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5560    1.4764    0.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4470    2.1965    0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5076    1.1473   -0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1695    1.7342   -0.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7176    2.5976    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5632    0.4220   -1.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8207   -0.2993    0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4724   -0.1698    0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4530   -0.2504   -0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2625    0.5710    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5734   -0.0027    1.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1030    0.0803    1.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6191    0.0416    0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0810    0.1240    0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6528   -0.6410   -1.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0330   -0.4576   -1.1532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7793   -1.5840   -0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5650   -1.9321   -2.0507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3887   -2.9741   -1.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4166   -3.9893   -2.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2300   -5.0745   -2.4709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9529   -3.6871   -0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9157   -4.6951   -0.1845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9899   -2.7583    0.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8996   -3.0629    1.5944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7305   -1.3625    0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2106   -0.4852    1.1132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9870    0.6213    1.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3662    0.5853    2.7102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5039    1.3589    2.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6781    1.5415    4.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3569    2.6888    2.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1301    2.7390    1.0907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9234    3.0497    1.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2358    3.2697    3.1250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2420    1.9275    1.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2655    2.2971   -0.1766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0509   -0.3452   -2.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6775    0.2717   -2.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1444   -0.0903   -1.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5361   -1.5295   -1.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2948    0.8781   -0.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9824    1.2605   -2.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4736    1.3350   -2.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1695    0.2335   -1.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1708   -0.9670   -2.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8847    0.4330    0.7744 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9133   -0.3583    1.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5797   -1.6930    1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0176   -0.6477    2.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2649   -0.0750    1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4877   -0.4380   -0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6906    1.8844    1.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4909    1.5963    0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8471    2.7142   -0.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9961    2.9092    0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9251    0.4780   -1.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4563    2.2711   -1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6784    2.8250    0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2281    3.6024    0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1007    2.3009    1.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3015   -0.1024   -1.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1176   -1.3406    0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3816   -1.0607    1.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3383    0.7097    1.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133   -1.3010   -0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6915    1.5618    0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9271   -1.0609    1.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8967    0.5217    2.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4661    0.1796    2.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4393    1.1766    0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4880   -0.3542    1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5428   -1.7369   -0.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0727   -2.4133   -0.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4174   -2.5870   -1.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7781   -3.5053   -3.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3624   -4.3133   -2.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6191   -5.8445   -2.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9890   -4.2233   -0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5479   -5.2603    0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9554   -2.7991    1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6103   -2.3129    2.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7113   -1.0218   -0.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9262    0.6493    0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3924    0.7899    2.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8191    2.1053    4.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7461    0.5329    4.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6169    2.1034    4.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7384    3.4756    2.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0169    2.3535    1.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9363    3.9682    1.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6742    3.9176    3.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2053    1.8703    1.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0443    2.8167   -0.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6946    0.3387   -2.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0777   -1.3138   -2.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7784    1.3636   -2.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1616   -0.1889   -3.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -2.0593   -0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3636   -2.0482   -1.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333   -1.6975   -2.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7553    1.8192   -0.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6610    0.5498   -3.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6024    2.2386   -2.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7957    2.2875   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7864    1.4027   -3.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0502   -1.9202   -1.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2718   -0.8551   -3.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1068   -0.9505   -3.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9226   -0.2562    2.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7138   -1.4182    1.1245 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
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 17 40  1  0
 40 41  1  0
 41 42  1  0
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 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
  9 49  1  0
 49 50  1  0
 50  2  1  0
 49  5  1  0
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 47 11  1  0
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 42 15  1  0
 28 19  1  0
 38 30  1  0
  1 51  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
b1-Chaconine	Generator
Β1-chaconine	Generator
beta(1)-Chaconine	HMDB
beta-Chaconine	HMDB

Chemical Formula

C₃₉H₆₃NO₁₀

Average Molecular Weight

705.9182

Monoisotopic Molecular Weight

705.445197241

IUPAC Name

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

Traditional Name

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

CAS Registry Number

472-51-5

SMILES

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

InChI Identifier

InChI=1S/C39H63NO10/c1-18-6-9-26-19(2)29-27(40(26)16-18)15-25-23-8-7-21-14-22(10-12-38(21,4)24(23)11-13-39(25,29)5)48-37-35(33(45)31(43)28(17-41)49-37)50-36-34(46)32(44)30(42)20(3)47-36/h7,18-20,22-37,41-46H,6,8-17H2,1-5H3

InChI Key

ZLSYCIYRYZUJCZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Ellagic_acid
Biphenol
7,8-dihydroxycoumarin
Gallic acid or derivatives
Coumarin
Isocoumarin
Benzopyran
Isochromane
1-benzopyran
2-benzopyran
Pyranone
1-hydroxy-2-unsubstituted benzenoid
Pyran
Benzenoid
Oxane
Monosaccharide
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Lactone
Polyol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Dialkyl ether
Ether
Organoheterocyclic compound
Oxacycle
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0030321)
Cell membrane (HMDB: HMDB0030321)

Biofluid or Excreta

Urine (HMDB: HMDB0030321)

Tissue substructure

Hepatic tissue (HMDB: HMDB0030321)

Cellular substructure

Extracellular (HMDB: HMDB0030321)
Membrane (HMDB: HMDB0030321)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030321)

Source

Endogenous

Endogenous (HMDB: HMDB0030321)

Plant

Plant (HMDB: HMDB0030321)

Animal

Animal (HMDB: HMDB0030321)

Exogenous

Food

Food (HMDB: HMDB0030321)

Vegetable

Tuber

Potato (FooDB: FOOD00175)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0030321)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0030321)

Cellular process

Cell signaling (HMDB: HMDB0030321)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0030321)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0030321)

Molecular messenger

Signaling molecule (HMDB: HMDB0030321)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0030321)

Emulsifier (HMDB: HMDB0030321)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	287 - 292 °C	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	0.092 g/L	ALOGPS
logP	2.54	ALOGPS
logP	1.51	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	11.95	ChemAxon
pKa (Strongest Basic)	12.43	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	161.54 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	184.14 m³·mol⁻¹	ChemAxon
Polarizability	81.21 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	255.372	31661259
DarkChem	[M-H]-	244.5	31661259
DeepCCS	[M-2H]-	291.428	30932474
DeepCCS	[M+Na]+	266.361	30932474
AllCCS	[M+H]+	258.7	32859911
AllCCS	[M+H-H2O]+	258.4	32859911
AllCCS	[M+NH4]+	259.0	32859911
AllCCS	[M+Na]+	259.1	32859911
AllCCS	[M-H]-	227.4	32859911
AllCCS	[M+Na-2H]-	232.2	32859911
AllCCS	[M+HCOO]-	237.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
beta1-Chaconine	CC1C2CCC(C)CN2C2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C12)OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O	3535.8	Standard polar	33892256
beta1-Chaconine	CC1C2CCC(C)CN2C2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C12)OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O	4183.2	Standard non polar	33892256
beta1-Chaconine	CC1C2CCC(C)CN2C2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C12)OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O	5340.5	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 - beta1-Chaconine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta1-Chaconine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta1-Chaconine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta1-Chaconine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta1-Chaconine GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta1-Chaconine GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta1-Chaconine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta1-Chaconine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta1-Chaconine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta1-Chaconine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta1-Chaconine GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta1-Chaconine GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta1-Chaconine GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta1-Chaconine GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta1-Chaconine GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta1-Chaconine GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta1-Chaconine GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta1-Chaconine GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta1-Chaconine GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta1-Chaconine GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta1-Chaconine GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta1-Chaconine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta1-Chaconine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta1-Chaconine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta1-Chaconine GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - beta1-Chaconine 6V, Positive-QTOF	splash10-0a4i-0000000900-6d76839258c8dc7a711a	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta1-Chaconine 10V, Positive-QTOF	splash10-000t-0109051100-995cd1eeb38065415036	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta1-Chaconine 20V, Positive-QTOF	splash10-0002-0109020000-f249fe005aaa5ab48c67	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta1-Chaconine 40V, Positive-QTOF	splash10-0292-1419000000-96e55f9bf9987009ece4	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta1-Chaconine 10V, Negative-QTOF	splash10-0k92-3409252500-21da56b30ca94bbea19b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta1-Chaconine 20V, Negative-QTOF	splash10-0002-1609130000-210be127c15ce032c08a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta1-Chaconine 40V, Negative-QTOF	splash10-0002-7409000000-3fce6335cff190ea9168	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta1-Chaconine 10V, Negative-QTOF	splash10-0udi-0000001900-03c0f11aea68775e9eaf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta1-Chaconine 20V, Negative-QTOF	splash10-0udj-5504029800-90d7caeaff1c52ed50f2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta1-Chaconine 40V, Negative-QTOF	splash10-0a4l-9311142000-3f8bb9ba0c05515c628a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta1-Chaconine 10V, Positive-QTOF	splash10-0a4i-0000012900-1a3a2fc25968f6abeeb0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta1-Chaconine 20V, Positive-QTOF	splash10-053r-1519031400-3207d4e8bae1cd420e01	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta1-Chaconine 40V, Positive-QTOF	splash10-0002-9803413000-996b4dfabcaa004a8ec0	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
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

FDB002163

KNApSAcK ID

C00034454

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12302820

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
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 ]
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 ]
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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for beta1-Chaconine (HMDB0030321)

MOL for HMDB0030321 (beta1-Chaconine)

3D MOL for HMDB0030321 (beta1-Chaconine)

3D SDF for HMDB0030321 (beta1-Chaconine)

3D-SDF for HMDB0030321 (beta1-Chaconine)

PDB for HMDB0030321 (beta1-Chaconine)

3D PDB for HMDB0030321 (beta1-Chaconine)

SMILES for HMDB0030321 (beta1-Chaconine)

INCHI for HMDB0030321 (beta1-Chaconine)

Structure for HMDB0030321 (beta1-Chaconine)

3D Structure for HMDB0030321 (beta1-Chaconine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra