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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:20:47 UTC

Update Date

2022-03-07 02:55:11 UTC

HMDB ID

HMDB0037102

Secondary Accession Numbers

HMDB37102

Metabolite Identification

Common Name

Debenzoylzucchini factor B

Description

Debenzoylzucchini factor B belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a significant number of articles have been published on Debenzoylzucchini factor B.

Structure

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


  Mrv0541 02241217022D          

 41 46  0  0  0  0            999 V2000
   -0.7143   -0.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -1.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -2.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -1.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -0.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -2.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1443   -1.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1443   -0.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -0.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -0.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1443    0.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    0.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730   -0.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867   -0.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    0.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730    0.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0017    0.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0017    1.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    1.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730    1.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294   -2.1472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5301   -2.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301   -2.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    1.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -1.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0017   -0.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7573    2.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8175    2.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5356    3.3847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5716   -1.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867   -2.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867   -2.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5716   -3.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -2.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0017   -3.3847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430   -1.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -2.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430   -0.9096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 26  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
 23 39  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 33 40  2  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 38  1  0  0  0  0
 36 37  2  0  0  0  0
 37 40  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
M  END

HMDB0037102
     RDKit          3D
Debenzoylzucchini factor B
 94 99  0  0  0  0  0  0  0  0999 V2000
   -7.7379   -0.9802    0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5768   -0.0597    0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4881   -0.1339    2.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2468   -1.4325    2.4187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8954    1.3037    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7009    2.2217   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5253    1.5408   -0.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9459    1.3116   -2.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3940    2.5443   -0.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1538    1.8753   -1.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8013    0.7396   -0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5082    1.3042    0.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5653    0.0268   -0.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1454    0.3742   -1.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3503   -0.3951   -2.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0886   -0.9717   -1.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2214   -1.6206   -0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1234   -3.1259   -0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7086   -1.4588    1.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138   -1.6150    1.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -0.3293    0.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1491   -0.3440    0.5786 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0245    0.4468    1.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6032    1.2619    2.0866 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4551    0.3226    1.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9645   -0.5771    0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3175   -0.6997   -0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2342    0.0824    0.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6368   -0.0336    0.2902 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7295    0.9830    1.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3754    1.1051    1.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0199    0.0771   -0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3639    1.4365   -0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0944    0.2809   -1.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1775   -1.1118   -0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0959   -1.7126    0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5076   -1.2811    0.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8815   -0.3057   -0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8663   -1.0593   -1.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2103    0.3010   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3406   -0.6606   -0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6600   -0.3621    0.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5761   -1.3866   -0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8693   -1.7836    0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4647    0.2231    2.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7290    0.5942    2.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1564   -1.4644    3.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4571    1.2583   -0.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6073    1.7740    0.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3623    2.4174    0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0114    3.1256   -0.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2353    2.3233   -2.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1418    0.9538   -2.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8596    0.6947   -2.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7313    3.3991   -1.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1692    2.8877    0.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2577    1.5785   -2.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3286    2.6378   -1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9017    2.2275    0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8815    0.5878    1.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3931    1.5294    1.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1856    1.2426   -2.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0653   -1.2745   -2.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0671    0.1833   -2.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7535   -1.7791   -1.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0288   -3.4116   -0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2149   -3.3480   -0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0626   -3.6965    0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2306   -2.2673    1.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4122   -0.4815    1.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4061   -2.4969    0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697   -1.7267    2.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5384    0.4467    1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2459   -1.1938   -0.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7156   -1.4079   -0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1611    0.7994   -0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1822   -0.9089    0.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4468    1.6025    1.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9792    1.8208    2.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1901    2.1184   -0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0361    1.8520   -1.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6054    1.4625    0.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0647    0.5060   -1.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8451    1.1373   -2.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1409   -0.6090   -2.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8150   -2.5628    1.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7514   -0.8637    1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1426   -2.1991    0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8399   -1.2930   -2.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2851   -0.5081   -2.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3182   -2.0386   -1.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1443    0.6032    1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6170   -0.9588   -1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1198   -1.5960    0.4524 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
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 21 32  1  0
 32 33  1  0
 32 34  1  0
 17 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41  2  1  0
 40  7  1  0
 38 11  1  0
 35 13  1  0
 32 16  1  0
 31 25  1  0
  1 42  1  0
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  1 44  1  0
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 19 69  1  0
 19 70  1  0
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 20 72  1  0
 21 73  1  0
 26 74  1  0
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 29 76  1  0
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 33 80  1  0
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 34 83  1  0
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 36 86  1  0
 37 87  1  0
 37 88  1  0
 39 89  1  0
 39 90  1  0
 39 91  1  0
 40 92  1  0
 41 93  1  0
 41 94  1  0
M  END


  Mrv0541 02241217022D          

 41 46  0  0  0  0            999 V2000
   -0.7143   -0.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -1.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -2.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -1.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -0.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -2.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1443   -1.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1443   -0.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -0.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -0.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1443    0.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    0.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730   -0.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867   -0.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    0.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730    0.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0017    0.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0017    1.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    1.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730    1.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294   -2.1472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5301   -2.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301   -2.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    1.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -1.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0017   -0.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7573    2.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8175    2.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5356    3.3847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5716   -1.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867   -2.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867   -2.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5716   -3.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -2.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0017   -3.3847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430   -1.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -2.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430   -0.9096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 26  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
 23 39  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 33 40  2  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 38  1  0  0  0  0
 36 37  2  0  0  0  0
 37 40  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037102

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(CO)CCC2(C)CCC3(C)C4=CCC5C(C)(C)C(CCC5(C)C4=CCC3(C)C2C1)OC(=O)C1=CC=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H53NO3/c1-32(2)28-13-12-27-26(35(28,5)16-15-30(32)41-31(40)24-8-10-25(38)11-9-24)14-17-37(7)29-22-33(3,23-39)18-19-34(29,4)20-21-36(27,37)6/h8-12,14,28-30,39H,13,15-23,38H2,1-7H3

> <INCHI_KEY>
ZWMUXUKAKHYXMZ-UHFFFAOYSA-N

> <FORMULA>
C37H53NO3

> <MOLECULAR_WEIGHT>
559.8216

> <EXACT_MASS>
559.402544567

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
67.9410554687361

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-(hydroxymethyl)-4,4,6b,8a,11,12b,14b-heptamethyl-1,2,3,4,4a,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydropicen-3-yl 4-aminobenzoate

> <ALOGPS_LOGP>
8.11

> <JCHEM_LOGP>
7.383164090999999

> <ALOGPS_LOGS>
-6.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.219760205383754

> <JCHEM_PKA_STRONGEST_BASIC>
2.7968910595467684

> <JCHEM_POLAR_SURFACE_AREA>
72.55000000000001

> <JCHEM_REFRACTIVITY>
169.05439999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.08e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-(hydroxymethyl)-4,4,6b,8a,11,12b,14b-heptamethyl-1,2,3,4a,5,7,8,9,10,12,12a,13-dodecahydropicen-3-yl 4-aminobenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037102
     RDKit          3D
Debenzoylzucchini factor B
 94 99  0  0  0  0  0  0  0  0999 V2000
   -7.7379   -0.9802    0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5768   -0.0597    0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4881   -0.1339    2.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2468   -1.4325    2.4187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8954    1.3037    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7009    2.2217   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5253    1.5408   -0.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9459    1.3116   -2.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3940    2.5443   -0.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1538    1.8753   -1.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8013    0.7396   -0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5082    1.3042    0.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5653    0.0268   -0.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1454    0.3742   -1.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3503   -0.3951   -2.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0886   -0.9717   -1.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2214   -1.6206   -0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1234   -3.1259   -0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7086   -1.4588    1.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138   -1.6150    1.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -0.3293    0.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1491   -0.3440    0.5786 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0245    0.4468    1.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6032    1.2619    2.0866 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4551    0.3226    1.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9645   -0.5771    0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3175   -0.6997   -0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2342    0.0824    0.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6368   -0.0336    0.2902 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7295    0.9830    1.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3754    1.1051    1.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0199    0.0771   -0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3639    1.4365   -0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0944    0.2809   -1.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1775   -1.1118   -0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0959   -1.7126    0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5076   -1.2811    0.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8815   -0.3057   -0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8663   -1.0593   -1.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2103    0.3010   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3406   -0.6606   -0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6600   -0.3621    0.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5761   -1.3866   -0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8693   -1.7836    0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4647    0.2231    2.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7290    0.5942    2.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1564   -1.4644    3.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4571    1.2583   -0.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6073    1.7740    0.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3623    2.4174    0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0114    3.1256   -0.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2353    2.3233   -2.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1418    0.9538   -2.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8596    0.6947   -2.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7313    3.3991   -1.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1692    2.8877    0.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2577    1.5785   -2.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3286    2.6378   -1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9017    2.2275    0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8815    0.5878    1.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3931    1.5294    1.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1856    1.2426   -2.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0653   -1.2745   -2.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0671    0.1833   -2.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7535   -1.7791   -1.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0288   -3.4116   -0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2149   -3.3480   -0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0626   -3.6965    0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2306   -2.2673    1.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4122   -0.4815    1.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4061   -2.4969    0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697   -1.7267    2.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5384    0.4467    1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2459   -1.1938   -0.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7156   -1.4079   -0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1611    0.7994   -0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1822   -0.9089    0.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4468    1.6025    1.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9792    1.8208    2.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1901    2.1184   -0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0361    1.8520   -1.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6054    1.4625    0.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0647    0.5060   -1.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8451    1.1373   -2.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1409   -0.6090   -2.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8150   -2.5628    1.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7514   -0.8637    1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1426   -2.1991    0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8399   -1.2930   -2.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2851   -0.5081   -2.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3182   -2.0386   -1.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1443    0.6032    1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6170   -0.9588   -1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1198   -1.5960    0.4524 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
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 21 32  1  0
 32 33  1  0
 32 34  1  0
 17 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41  2  1  0
 40  7  1  0
 38 11  1  0
 35 13  1  0
 32 16  1  0
 31 25  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  0
  6 51  1  0
  8 52  1  0
  8 53  1  0
  8 54  1  0
  9 55  1  0
  9 56  1  0
 10 57  1  0
 10 58  1  0
 12 59  1  0
 12 60  1  0
 12 61  1  0
 14 62  1  0
 15 63  1  0
 15 64  1  0
 16 65  1  0
 18 66  1  0
 18 67  1  0
 18 68  1  0
 19 69  1  0
 19 70  1  0
 20 71  1  0
 20 72  1  0
 21 73  1  0
 26 74  1  0
 27 75  1  0
 29 76  1  0
 29 77  1  0
 30 78  1  0
 31 79  1  0
 33 80  1  0
 33 81  1  0
 33 82  1  0
 34 83  1  0
 34 84  1  0
 34 85  1  0
 36 86  1  0
 37 87  1  0
 37 88  1  0
 39 89  1  0
 39 90  1  0
 39 91  1  0
 40 92  1  0
 41 93  1  0
 41 94  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.333  -1.698   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.333  -3.238   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.001  -4.008   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.333  -3.238   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.333  -1.698   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.001  -0.928   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.668  -4.008   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.003  -3.238   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.003  -1.698   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.668  -0.928   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  -0.928   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   0.612   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.003   1.382   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.668   0.612   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.670  -1.698   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002  -0.928   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   0.612   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.670   1.382   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.337   1.382   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.337   2.922   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002   3.692   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.670   2.922   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.668  -4.008   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.990  -5.189   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.990  -5.189   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.333  -0.158   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335   2.152   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335  -2.468   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.337  -0.158   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.014   4.873   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.993   4.873   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.466   6.318   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -6.667  -3.238   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -8.002  -4.008   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.002  -5.548   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.667  -6.318   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.335  -5.548   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      -9.337  -6.318   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      -4.000  -3.238   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.335  -4.008   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -4.000  -1.698   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   23                                                  
CONECT    3    2    4   24   25                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   26                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15   28                                             
CONECT   12   11   13   18   27                                             
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   29                                             
CONECT   18   12   17   22                                                  
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   30   31                                             
CONECT   22   18   21                                                       
CONECT   23    2   39                                                       
CONECT   24    3                                                            
CONECT   25    3                                                            
CONECT   26    5                                                            
CONECT   27   12                                                            
CONECT   28   11                                                            
CONECT   29   17                                                            
CONECT   30   21                                                            
CONECT   31   21   32                                                       
CONECT   32   31                                                            
CONECT   33   34   40                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36   40                                                       
CONECT   38   35                                                            
CONECT   39   23   40   41                                                  
CONECT   40   33   37   39                                                  
CONECT   41   39                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   92    0
END

COMPND    HMDB0037102
HETATM    1  C1  UNL     1      -7.738  -0.980   0.126  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.577  -0.060   0.527  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.488  -0.134   2.037  1.00  0.00           C  
HETATM    4  O1  UNL     1      -6.247  -1.432   2.419  1.00  0.00           O  
HETATM    5  C4  UNL     1      -6.895   1.304   0.015  1.00  0.00           C  
HETATM    6  C5  UNL     1      -5.701   2.222  -0.059  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.525   1.541  -0.769  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.946   1.312  -2.185  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.394   2.544  -0.767  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.154   1.875  -1.320  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.801   0.740  -0.410  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.508   1.304   0.963  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.565   0.027  -0.855  1.00  0.00           C  
HETATM   14  C13 UNL     1       0.145   0.374  -1.884  1.00  0.00           C  
HETATM   15  C14 UNL     1       1.350  -0.395  -2.242  1.00  0.00           C  
HETATM   16  C15 UNL     1       2.089  -0.972  -1.056  1.00  0.00           C  
HETATM   17  C16 UNL     1       1.221  -1.621  -0.051  1.00  0.00           C  
HETATM   18  C17 UNL     1       1.123  -3.126  -0.287  1.00  0.00           C  
HETATM   19  C18 UNL     1       1.709  -1.459   1.388  1.00  0.00           C  
HETATM   20  C19 UNL     1       3.214  -1.615   1.312  1.00  0.00           C  
HETATM   21  C20 UNL     1       3.750  -0.329   0.720  1.00  0.00           C  
HETATM   22  O2  UNL     1       5.149  -0.344   0.579  1.00  0.00           O  
HETATM   23  C21 UNL     1       6.025   0.447   1.262  1.00  0.00           C  
HETATM   24  O3  UNL     1       5.603   1.262   2.087  1.00  0.00           O  
HETATM   25  C22 UNL     1       7.455   0.323   1.012  1.00  0.00           C  
HETATM   26  C23 UNL     1       7.965  -0.577   0.097  1.00  0.00           C  
HETATM   27  C24 UNL     1       9.318  -0.700  -0.144  1.00  0.00           C  
HETATM   28  C25 UNL     1      10.234   0.082   0.529  1.00  0.00           C  
HETATM   29  N1  UNL     1      11.637  -0.034   0.290  1.00  0.00           N  
HETATM   30  C26 UNL     1       9.729   0.983   1.444  1.00  0.00           C  
HETATM   31  C27 UNL     1       8.375   1.105   1.684  1.00  0.00           C  
HETATM   32  C28 UNL     1       3.020   0.077  -0.530  1.00  0.00           C  
HETATM   33  C29 UNL     1       2.364   1.437  -0.378  1.00  0.00           C  
HETATM   34  C30 UNL     1       4.094   0.281  -1.604  1.00  0.00           C  
HETATM   35  C31 UNL     1      -0.177  -1.112  -0.057  1.00  0.00           C  
HETATM   36  C32 UNL     1      -1.096  -1.713   0.688  1.00  0.00           C  
HETATM   37  C33 UNL     1      -2.508  -1.281   0.752  1.00  0.00           C  
HETATM   38  C34 UNL     1      -2.882  -0.306  -0.344  1.00  0.00           C  
HETATM   39  C35 UNL     1      -2.866  -1.059  -1.641  1.00  0.00           C  
HETATM   40  C36 UNL     1      -4.210   0.301  -0.004  1.00  0.00           C  
HETATM   41  C37 UNL     1      -5.341  -0.661  -0.104  1.00  0.00           C  
HETATM   42  H1  UNL     1      -8.660  -0.362   0.110  1.00  0.00           H  
HETATM   43  H2  UNL     1      -7.576  -1.387  -0.893  1.00  0.00           H  
HETATM   44  H3  UNL     1      -7.869  -1.784   0.885  1.00  0.00           H  
HETATM   45  H4  UNL     1      -7.465   0.223   2.461  1.00  0.00           H  
HETATM   46  H5  UNL     1      -5.729   0.594   2.365  1.00  0.00           H  
HETATM   47  H6  UNL     1      -6.156  -1.464   3.420  1.00  0.00           H  
HETATM   48  H7  UNL     1      -7.457   1.258  -0.956  1.00  0.00           H  
HETATM   49  H8  UNL     1      -7.607   1.774   0.740  1.00  0.00           H  
HETATM   50  H9  UNL     1      -5.362   2.417   0.975  1.00  0.00           H  
HETATM   51  H10 UNL     1      -6.011   3.126  -0.603  1.00  0.00           H  
HETATM   52  H11 UNL     1      -5.235   2.323  -2.596  1.00  0.00           H  
HETATM   53  H12 UNL     1      -4.142   0.954  -2.849  1.00  0.00           H  
HETATM   54  H13 UNL     1      -5.860   0.695  -2.292  1.00  0.00           H  
HETATM   55  H14 UNL     1      -3.731   3.399  -1.402  1.00  0.00           H  
HETATM   56  H15 UNL     1      -3.169   2.888   0.250  1.00  0.00           H  
HETATM   57  H16 UNL     1      -2.258   1.579  -2.378  1.00  0.00           H  
HETATM   58  H17 UNL     1      -1.329   2.638  -1.213  1.00  0.00           H  
HETATM   59  H18 UNL     1      -0.902   2.227   0.844  1.00  0.00           H  
HETATM   60  H19 UNL     1      -0.881   0.588   1.549  1.00  0.00           H  
HETATM   61  H20 UNL     1      -2.393   1.529   1.556  1.00  0.00           H  
HETATM   62  H21 UNL     1      -0.186   1.243  -2.456  1.00  0.00           H  
HETATM   63  H22 UNL     1       1.065  -1.275  -2.890  1.00  0.00           H  
HETATM   64  H23 UNL     1       2.067   0.183  -2.856  1.00  0.00           H  
HETATM   65  H24 UNL     1       2.754  -1.779  -1.488  1.00  0.00           H  
HETATM   66  H25 UNL     1       2.029  -3.412  -0.876  1.00  0.00           H  
HETATM   67  H26 UNL     1       0.215  -3.348  -0.903  1.00  0.00           H  
HETATM   68  H27 UNL     1       1.063  -3.696   0.643  1.00  0.00           H  
HETATM   69  H28 UNL     1       1.231  -2.267   1.971  1.00  0.00           H  
HETATM   70  H29 UNL     1       1.412  -0.482   1.813  1.00  0.00           H  
HETATM   71  H30 UNL     1       3.406  -2.497   0.681  1.00  0.00           H  
HETATM   72  H31 UNL     1       3.670  -1.727   2.313  1.00  0.00           H  
HETATM   73  H32 UNL     1       3.538   0.447   1.488  1.00  0.00           H  
HETATM   74  H33 UNL     1       7.246  -1.194  -0.434  1.00  0.00           H  
HETATM   75  H34 UNL     1       9.716  -1.408  -0.863  1.00  0.00           H  
HETATM   76  H35 UNL     1      12.161   0.799  -0.053  1.00  0.00           H  
HETATM   77  H36 UNL     1      12.182  -0.909   0.439  1.00  0.00           H  
HETATM   78  H37 UNL     1      10.447   1.603   1.978  1.00  0.00           H  
HETATM   79  H38 UNL     1       7.979   1.821   2.411  1.00  0.00           H  
HETATM   80  H39 UNL     1       3.190   2.118  -0.017  1.00  0.00           H  
HETATM   81  H40 UNL     1       2.036   1.852  -1.329  1.00  0.00           H  
HETATM   82  H41 UNL     1       1.605   1.462   0.420  1.00  0.00           H  
HETATM   83  H42 UNL     1       5.065   0.506  -1.147  1.00  0.00           H  
HETATM   84  H43 UNL     1       3.845   1.137  -2.267  1.00  0.00           H  
HETATM   85  H44 UNL     1       4.141  -0.609  -2.285  1.00  0.00           H  
HETATM   86  H45 UNL     1      -0.815  -2.563   1.286  1.00  0.00           H  
HETATM   87  H46 UNL     1      -2.751  -0.864   1.756  1.00  0.00           H  
HETATM   88  H47 UNL     1      -3.143  -2.199   0.603  1.00  0.00           H  
HETATM   89  H48 UNL     1      -3.840  -1.293  -2.061  1.00  0.00           H  
HETATM   90  H49 UNL     1      -2.285  -0.508  -2.431  1.00  0.00           H  
HETATM   91  H50 UNL     1      -2.318  -2.039  -1.540  1.00  0.00           H  
HETATM   92  H51 UNL     1      -4.144   0.603   1.083  1.00  0.00           H  
HETATM   93  H52 UNL     1      -5.617  -0.959  -1.124  1.00  0.00           H  
HETATM   94  H53 UNL     1      -5.120  -1.596   0.452  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3    5   41
CONECT    3    4   45   46
CONECT    4   47
CONECT    5    6   48   49
CONECT    6    7   50   51
CONECT    7    8    9   40
CONECT    8   52   53   54
CONECT    9   10   55   56
CONECT   10   11   57   58
CONECT   11   12   13   38
CONECT   12   59   60   61
CONECT   13   14   14   35
CONECT   14   15   62
CONECT   15   16   63   64
CONECT   16   17   32   65
CONECT   17   18   19   35
CONECT   18   66   67   68
CONECT   19   20   69   70
CONECT   20   21   71   72
CONECT   21   22   32   73
CONECT   22   23
CONECT   23   24   24   25
CONECT   25   26   26   31
CONECT   26   27   74
CONECT   27   28   28   75
CONECT   28   29   30
CONECT   29   76   77
CONECT   30   31   31   78
CONECT   31   79
CONECT   32   33   34
CONECT   33   80   81   82
CONECT   34   83   84   85
CONECT   35   36   36
CONECT   36   37   86
CONECT   37   38   87   88
CONECT   38   39   40
CONECT   39   89   90   91
CONECT   40   41   92
CONECT   41   93   94
END

HMDB0037102
     RDKit          3D
Debenzoylzucchini factor B
 94 99  0  0  0  0  0  0  0  0999 V2000
   -7.7379   -0.9802    0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5768   -0.0597    0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4881   -0.1339    2.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2468   -1.4325    2.4187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8954    1.3037    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7009    2.2217   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5253    1.5408   -0.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9459    1.3116   -2.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3940    2.5443   -0.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1538    1.8753   -1.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8013    0.7396   -0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5082    1.3042    0.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5653    0.0268   -0.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1454    0.3742   -1.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3503   -0.3951   -2.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0886   -0.9717   -1.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2214   -1.6206   -0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1234   -3.1259   -0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7086   -1.4588    1.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138   -1.6150    1.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -0.3293    0.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1491   -0.3440    0.5786 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0245    0.4468    1.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6032    1.2619    2.0866 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4551    0.3226    1.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9645   -0.5771    0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3175   -0.6997   -0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2342    0.0824    0.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6368   -0.0336    0.2902 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7295    0.9830    1.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3754    1.1051    1.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0199    0.0771   -0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3639    1.4365   -0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0944    0.2809   -1.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1775   -1.1118   -0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0959   -1.7126    0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5076   -1.2811    0.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8815   -0.3057   -0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8663   -1.0593   -1.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2103    0.3010   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3406   -0.6606   -0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6600   -0.3621    0.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5761   -1.3866   -0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8693   -1.7836    0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4647    0.2231    2.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7290    0.5942    2.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1564   -1.4644    3.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4571    1.2583   -0.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6073    1.7740    0.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3623    2.4174    0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0114    3.1256   -0.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2353    2.3233   -2.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1418    0.9538   -2.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8596    0.6947   -2.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7313    3.3991   -1.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1692    2.8877    0.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2577    1.5785   -2.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3286    2.6378   -1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9017    2.2275    0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8815    0.5878    1.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3931    1.5294    1.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1856    1.2426   -2.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0653   -1.2745   -2.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0671    0.1833   -2.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7535   -1.7791   -1.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0288   -3.4116   -0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2149   -3.3480   -0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0626   -3.6965    0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2306   -2.2673    1.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4122   -0.4815    1.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4061   -2.4969    0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697   -1.7267    2.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5384    0.4467    1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2459   -1.1938   -0.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7156   -1.4079   -0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1611    0.7994   -0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1822   -0.9089    0.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4468    1.6025    1.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9792    1.8208    2.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1901    2.1184   -0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0361    1.8520   -1.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6054    1.4625    0.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0647    0.5060   -1.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8451    1.1373   -2.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1409   -0.6090   -2.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8150   -2.5628    1.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7514   -0.8637    1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1426   -2.1991    0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8399   -1.2930   -2.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2851   -0.5081   -2.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3182   -2.0386   -1.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1443    0.6032    1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6170   -0.9588   -1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1198   -1.5960    0.4524 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
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
11-(Hydroxymethyl)-4,4,6b,8a,11,12b,14b-heptamethyl-1,2,3,4,4a,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydropicen-3-yl 4-aminobenzoic acid	HMDB

Chemical Formula

C₃₇H₅₃NO₃

Average Molecular Weight

559.8216

Monoisotopic Molecular Weight

559.402544567

IUPAC Name

11-(hydroxymethyl)-4,4,6b,8a,11,12b,14b-heptamethyl-1,2,3,4,4a,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydropicen-3-yl 4-aminobenzoate

Traditional Name

11-(hydroxymethyl)-4,4,6b,8a,11,12b,14b-heptamethyl-1,2,3,4a,5,7,8,9,10,12,12a,13-dodecahydropicen-3-yl 4-aminobenzoate

CAS Registry Number

308811-93-0

SMILES

CC1(CO)CCC2(C)CCC3(C)C4=CCC5C(C)(C)C(CCC5(C)C4=CCC3(C)C2C1)OC(=O)C1=CC=C(N)C=C1

InChI Identifier

InChI=1S/C37H53NO3/c1-32(2)28-13-12-27-26(35(28,5)16-15-30(32)41-31(40)24-8-10-25(38)11-9-24)14-17-37(7)29-22-33(3,23-39)18-19-34(29,4)20-21-36(27,37)6/h8-12,14,28-30,39H,13,15-23,38H2,1-7H3

InChI Key

ZWMUXUKAKHYXMZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Aminobenzoic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Aniline or substituted anilines
Benzenoid
Monocyclic benzene moiety
Amino acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Primary alcohol
Alcohol
Organopnictogen compound
Organic oxygen compound
Primary amine
Organic nitrogen compound
Organic oxide
Amine
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0037102)
Cell membrane (HMDB: HMDB0037102)

Cellular substructure

Extracellular (HMDB: HMDB0037102)
Membrane (HMDB: HMDB0037102)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037102)

Source

Endogenous

Endogenous (HMDB: HMDB0037102)

Plant

Plant (HMDB: HMDB0037102)

Animal

Animal (HMDB: HMDB0037102)

Exogenous

Food

Food (HMDB: HMDB0037102)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0037102)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0037102)

Cellular process

Cell signaling (HMDB: HMDB0037102)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0037102)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0037102)

Nutrient

Nutrient (HMDB: HMDB0037102)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037102)

Emulsifier (HMDB: HMDB0037102)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00021 g/L	ALOGPS
logP	8.11	ALOGPS
logP	7.38	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	18.22	ChemAxon
pKa (Strongest Basic)	2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	72.55 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	169.05 m³·mol⁻¹	ChemAxon
Polarizability	67.94 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	227.987	31661259
DarkChem	[M-H]-	219.506	31661259
DeepCCS	[M+H]+	238.977	30932474
DeepCCS	[M-H]-	236.582	30932474
DeepCCS	[M-2H]-	269.557	30932474
DeepCCS	[M+Na]+	244.89	30932474
AllCCS	[M+H]+	249.9	32859911
AllCCS	[M+H-H2O]+	248.8	32859911
AllCCS	[M+NH4]+	251.0	32859911
AllCCS	[M+Na]+	251.3	32859911
AllCCS	[M-H]-	226.1	32859911
AllCCS	[M+Na-2H]-	229.2	32859911
AllCCS	[M+HCOO]-	232.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Debenzoylzucchini factor B	CC1(CO)CCC2(C)CCC3(C)C4=CCC5C(C)(C)C(CCC5(C)C4=CCC3(C)C2C1)OC(=O)C1=CC=C(N)C=C1	4203.0	Standard polar	33892256
Debenzoylzucchini factor B	CC1(CO)CCC2(C)CCC3(C)C4=CCC5C(C)(C)C(CCC5(C)C4=CCC3(C)C2C1)OC(=O)C1=CC=C(N)C=C1	4423.0	Standard non polar	33892256
Debenzoylzucchini factor B	CC1(CO)CCC2(C)CCC3(C)C4=CCC5C(C)(C)C(CCC5(C)C4=CCC3(C)C2C1)OC(=O)C1=CC=C(N)C=C1	4872.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Debenzoylzucchini factor B,1TMS,isomer #1	CC1(CO[Si](C)(C)C)CCC2(C)CCC3(C)C4=CCC5C(C)(CCC(OC(=O)C6=CC=C(N)C=C6)C5(C)C)C4=CCC3(C)C2C1	4585.3	Semi standard non polar	33892256
Debenzoylzucchini factor B,1TMS,isomer #2	CC1(CO)CCC2(C)CCC3(C)C4=CCC5C(C)(CCC(OC(=O)C6=CC=C(N[Si](C)(C)C)C=C6)C5(C)C)C4=CCC3(C)C2C1	4791.7	Semi standard non polar	33892256
Debenzoylzucchini factor B,2TMS,isomer #1	CC1(CO[Si](C)(C)C)CCC2(C)CCC3(C)C4=CCC5C(C)(CCC(OC(=O)C6=CC=C(N[Si](C)(C)C)C=C6)C5(C)C)C4=CCC3(C)C2C1	4713.7	Semi standard non polar	33892256
Debenzoylzucchini factor B,2TMS,isomer #1	CC1(CO[Si](C)(C)C)CCC2(C)CCC3(C)C4=CCC5C(C)(CCC(OC(=O)C6=CC=C(N[Si](C)(C)C)C=C6)C5(C)C)C4=CCC3(C)C2C1	4550.0	Standard non polar	33892256
Debenzoylzucchini factor B,2TMS,isomer #2	CC1(CO)CCC2(C)CCC3(C)C4=CCC5C(C)(CCC(OC(=O)C6=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C6)C5(C)C)C4=CCC3(C)C2C1	4795.5	Semi standard non polar	33892256
Debenzoylzucchini factor B,2TMS,isomer #2	CC1(CO)CCC2(C)CCC3(C)C4=CCC5C(C)(CCC(OC(=O)C6=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C6)C5(C)C)C4=CCC3(C)C2C1	4589.7	Standard non polar	33892256
Debenzoylzucchini factor B,3TMS,isomer #1	CC1(CO[Si](C)(C)C)CCC2(C)CCC3(C)C4=CCC5C(C)(CCC(OC(=O)C6=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C6)C5(C)C)C4=CCC3(C)C2C1	4765.4	Semi standard non polar	33892256
Debenzoylzucchini factor B,3TMS,isomer #1	CC1(CO[Si](C)(C)C)CCC2(C)CCC3(C)C4=CCC5C(C)(CCC(OC(=O)C6=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C6)C5(C)C)C4=CCC3(C)C2C1	4544.8	Standard non polar	33892256
Debenzoylzucchini factor B,1TBDMS,isomer #1	CC1(CO[Si](C)(C)C(C)(C)C)CCC2(C)CCC3(C)C4=CCC5C(C)(CCC(OC(=O)C6=CC=C(N)C=C6)C5(C)C)C4=CCC3(C)C2C1	4811.9	Semi standard non polar	33892256
Debenzoylzucchini factor B,1TBDMS,isomer #2	CC1(CO)CCC2(C)CCC3(C)C4=CCC5C(C)(CCC(OC(=O)C6=CC=C(N[Si](C)(C)C(C)(C)C)C=C6)C5(C)C)C4=CCC3(C)C2C1	4970.9	Semi standard non polar	33892256
Debenzoylzucchini factor B,2TBDMS,isomer #1	CC1(CO[Si](C)(C)C(C)(C)C)CCC2(C)CCC3(C)C4=CCC5C(C)(CCC(OC(=O)C6=CC=C(N[Si](C)(C)C(C)(C)C)C=C6)C5(C)C)C4=CCC3(C)C2C1	5073.2	Semi standard non polar	33892256
Debenzoylzucchini factor B,2TBDMS,isomer #1	CC1(CO[Si](C)(C)C(C)(C)C)CCC2(C)CCC3(C)C4=CCC5C(C)(CCC(OC(=O)C6=CC=C(N[Si](C)(C)C(C)(C)C)C=C6)C5(C)C)C4=CCC3(C)C2C1	4986.7	Standard non polar	33892256
Debenzoylzucchini factor B,2TBDMS,isomer #2	CC1(CO)CCC2(C)CCC3(C)C4=CCC5C(C)(CCC(OC(=O)C6=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C6)C5(C)C)C4=CCC3(C)C2C1	5145.5	Semi standard non polar	33892256
Debenzoylzucchini factor B,2TBDMS,isomer #2	CC1(CO)CCC2(C)CCC3(C)C4=CCC5C(C)(CCC(OC(=O)C6=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C6)C5(C)C)C4=CCC3(C)C2C1	5016.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Debenzoylzucchini factor B GC-MS (Non-derivatized) - 70eV, Positive	splash10-007o-0205390000-4ee690d5c96a3d4ab42e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Debenzoylzucchini factor B GC-MS (1 TMS) - 70eV, Positive	splash10-0gi0-1200709000-a75ebbbee1b7f78ca088	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Debenzoylzucchini factor B GC-MS ("Debenzoylzucchini factor B,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Debenzoylzucchini factor B GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Debenzoylzucchini factor B GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Debenzoylzucchini factor B GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Debenzoylzucchini factor B 10V, Positive-QTOF	splash10-01vo-0100290000-a835c4b3b538aa905ef7	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Debenzoylzucchini factor B 20V, Positive-QTOF	splash10-00di-0602970000-765284ac3de1c849ed8e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Debenzoylzucchini factor B 40V, Positive-QTOF	splash10-00dl-5906410000-7c818ac262b7f7f02a66	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Debenzoylzucchini factor B 10V, Negative-QTOF	splash10-0a4i-0000190000-5939018db9b368e572c1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Debenzoylzucchini factor B 20V, Negative-QTOF	splash10-052o-2200290000-1bc143f59ad9f643d210	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Debenzoylzucchini factor B 40V, Negative-QTOF	splash10-05mx-6600910000-30630986cbcf6be4007e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Debenzoylzucchini factor B 10V, Positive-QTOF	splash10-00di-0001940000-05cb1567c64331fa1503	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Debenzoylzucchini factor B 20V, Positive-QTOF	splash10-0abc-0292330000-765563169bdf59ef3eba	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Debenzoylzucchini factor B 40V, Positive-QTOF	splash10-00dr-1911000000-9a109828def990cbb9c3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Debenzoylzucchini factor B 10V, Negative-QTOF	splash10-0a4i-0000090000-407e6781ac3619c4ac2c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Debenzoylzucchini factor B 20V, Negative-QTOF	splash10-0a4i-0000090000-acf408320c8e73e59b41	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Debenzoylzucchini factor B 40V, Negative-QTOF	splash10-0006-9000010000-0a0903b0bf21b47dd6e8	2021-09-24	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

FDB016092

KNApSAcK ID

C00053942

Chemspider ID

35014371

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752152

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 Debenzoylzucchini factor B (HMDB0037102)

MOL for HMDB0037102 (Debenzoylzucchini factor B)

3D MOL for HMDB0037102 (Debenzoylzucchini factor B)

3D SDF for HMDB0037102 (Debenzoylzucchini factor B)

3D-SDF for HMDB0037102 (Debenzoylzucchini factor B)

PDB for HMDB0037102 (Debenzoylzucchini factor B)

3D PDB for HMDB0037102 (Debenzoylzucchini factor B)

SMILES for HMDB0037102 (Debenzoylzucchini factor B)

INCHI for HMDB0037102 (Debenzoylzucchini factor B)

Structure for HMDB0037102 (Debenzoylzucchini factor B)

3D Structure for HMDB0037102 (Debenzoylzucchini factor B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra