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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:29:41 UTC

Update Date

2022-03-07 02:54:10 UTC

HMDB ID

HMDB0034610

Secondary Accession Numbers

HMDB34610

Metabolite Identification

Common Name

Zucchini factor B

Description

Zucchini 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 small amount of articles have been published on Zucchini factor B.

Structure

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


  Mrv0541 02241210442D          

 49 55  0  0  0  0            999 V2000
   -1.6993   -1.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6993   -2.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9858   -3.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2708   -2.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2708   -1.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9858   -1.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4427   -3.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1576   -2.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1576   -1.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4427   -1.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8726   -1.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8726   -0.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1576   -0.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4427   -0.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5861   -1.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3010   -1.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3010   -0.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5861   -0.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0147   -0.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0147    0.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3010    0.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5861    0.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4143   -3.1664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5165   -3.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4550   -3.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2708   -1.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8726    0.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8726   -2.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0147   -1.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7703    1.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8318    1.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6430    1.4463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5579   -2.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2728   -3.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2728   -3.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5579   -4.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8429   -3.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9863   -4.4038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1737    2.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9863    1.9358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8919    2.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4226    3.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1394    4.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3268    4.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7974    3.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0793    2.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1292   -2.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8429   -3.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1292   -1.9290    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 47  1  0  0  0  0
 31 32  1  0  0  0  0
 32 39  1  0  0  0  0
 33 34  1  0  0  0  0
 33 48  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 48  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 46  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
M  END

HMDB0034610
     RDKit          3D
Zucchini factor B
106112  0  0  0  0  0  0  0  0999 V2000
   -4.3916   -1.9150   -2.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0283   -1.1754   -1.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2074   -0.4580   -2.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9566    0.2933   -1.4001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0619    0.9744   -1.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3287    0.8779   -3.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8878    1.7739   -1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9721    2.4358   -1.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7518    3.1911   -0.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4295    3.2667    0.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3570    2.6167    1.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5690    1.8508    0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3475   -2.2109   -0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9906   -1.9866    0.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8463   -1.0145    0.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5187    0.2770    1.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0202   -1.5981    2.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5966   -1.9085    1.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0171   -0.6411    1.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1499    0.5181    2.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4479   -0.7480    0.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2028   -1.7478    1.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6179   -1.7641    0.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0552   -0.7297   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4438    0.6079    0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8007    1.6821   -0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9111    1.0098    1.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3953    1.1753    1.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1622   -0.0230    0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4585    0.3889    0.6054 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5500   -0.1025    1.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3778   -0.9114    2.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8926    0.2970    0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9925   -0.2004    1.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2886    0.1606    1.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5155    1.0552    0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8429    1.4496   -0.1054 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4371    1.5632   -0.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1521    1.1876   -0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5684   -0.7173   -0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9802   -2.1950   -0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1463   -0.2361   -1.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9586    0.4016    0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1240    1.1615   -0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3605    0.9533   -0.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6684   -0.4590   -0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406   -1.3152   -1.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0616   -0.9052   -0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9445   -0.1891   -1.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2041   -2.3695   -3.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7328   -1.2398   -3.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7506   -2.7023   -2.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9286   -1.1530   -2.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8839    0.2287   -3.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2350    2.3826   -2.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6295    3.7485   -1.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0461    3.8640    1.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1029    2.6751    2.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7127    1.3191    0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0101   -3.2451   -1.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4776   -2.3350   -0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8972   -1.6928    1.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7305   -2.9943    1.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4548    0.3033    2.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6053    0.2836    1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0782    1.1849    0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1135   -0.9158    2.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4475   -2.5776    2.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0867   -2.2723    2.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6431   -2.6578    0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1740    1.0686    2.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8554    1.2964    1.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4114    0.1791    3.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7738   -2.5723    1.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2094   -1.7152    1.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8350   -2.7869    0.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7341   -1.0263   -1.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3749    1.5557   -1.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3407    2.6337   -0.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8780    1.9075   -0.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4575    1.9379    1.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6771    0.2061    2.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7089    1.3547    2.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7261    2.1082    0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2573   -0.7338    1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8018   -0.9006    2.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1443   -0.2280    1.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6763    0.8879    0.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0062    2.3166   -0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6147    2.2682   -1.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3329    1.6055   -0.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9123   -2.5448    0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4935   -2.8268   -0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0742   -2.1939   -0.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8018   -1.0135   -2.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8563    0.6289   -1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3761   -0.0055   -2.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5283    2.0047   -1.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9417    1.7348   -0.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5848    1.0443   -1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1342   -0.7296   -1.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3834   -2.1740   -0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5617   -1.7427   -1.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0396   -1.9851   -0.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4252    0.7147   -0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3273    0.1124   -2.2096 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  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 29 40  1  0
 40 41  1  0
 40 42  1  0
 25 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 49  2  1  0
 12  7  1  0
 48 15  1  0
 46 19  1  0
 43 21  1  0
 40 24  1  0
 39 33  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  3 53  1  0
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  8 55  1  0
  9 56  1  0
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 11 58  1  0
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 48104  1  0
 49105  1  0
 49106  1  0
M  END


  Mrv0541 02241210442D          

 49 55  0  0  0  0            999 V2000
   -1.6993   -1.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6993   -2.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9858   -3.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2708   -2.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2708   -1.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4427   -3.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1576   -2.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1576   -1.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4427   -1.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8726   -1.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8726   -0.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1576   -0.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4427   -0.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5861   -1.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3010   -1.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3010   -0.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5861   -0.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0147   -0.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0147    0.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3010    0.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5861    0.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4143   -3.1664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5165   -3.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4550   -3.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2708   -1.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8726    0.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8726   -2.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0147   -1.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7703    1.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8318    1.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6430    1.4463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5579   -2.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2728   -3.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2728   -3.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5579   -4.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8429   -3.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9863   -4.4038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1737    2.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9863    1.9358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8919    2.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4226    3.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1394    4.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3268    4.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7974    3.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0793    2.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1292   -2.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8429   -3.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1292   -1.9290    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 47  1  0  0  0  0
 31 32  1  0  0  0  0
 32 39  1  0  0  0  0
 33 34  1  0  0  0  0
 33 48  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 48  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 46  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034610

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(COC(=O)C2=CC=CC=C2)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/C44H57NO4/c1-39(2)34-18-17-33-32(42(34,5)21-20-36(39)49-38(47)30-13-15-31(45)16-14-30)19-22-44(7)35-27-40(3,23-24-41(35,4)25-26-43(33,44)6)28-48-37(46)29-11-9-8-10-12-29/h8-17,19,34-36H,18,20-28,45H2,1-7H3

> <INCHI_KEY>
VKNUHXUEPNYSDN-UHFFFAOYSA-N

> <FORMULA>
C44H57NO4

> <MOLECULAR_WEIGHT>
663.9277

> <EXACT_MASS>
663.428759317

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
78.7809145768697

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-[(benzoyloxy)methyl]-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>
9.26

> <JCHEM_LOGP>
9.878463939666666

> <ALOGPS_LOGS>
-7.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.796862847856843

> <JCHEM_POLAR_SURFACE_AREA>
78.62

> <JCHEM_REFRACTIVITY>
198.8763999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.15e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-[(benzoyloxy)methyl]-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

$$$$

HMDB0034610
     RDKit          3D
Zucchini factor B
106112  0  0  0  0  0  0  0  0999 V2000
   -4.3916   -1.9150   -2.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0283   -1.1754   -1.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2074   -0.4580   -2.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9566    0.2933   -1.4001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0619    0.9744   -1.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3287    0.8779   -3.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8878    1.7739   -1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9721    2.4358   -1.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7518    3.1911   -0.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4295    3.2667    0.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3570    2.6167    1.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5690    1.8508    0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3475   -2.2109   -0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9906   -1.9866    0.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8463   -1.0145    0.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5187    0.2770    1.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0202   -1.5981    2.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5966   -1.9085    1.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0171   -0.6411    1.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1499    0.5181    2.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4479   -0.7480    0.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2028   -1.7478    1.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6179   -1.7641    0.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0552   -0.7297   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4438    0.6079    0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8007    1.6821   -0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9111    1.0098    1.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3953    1.1753    1.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1622   -0.0230    0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4585    0.3889    0.6054 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5500   -0.1025    1.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3778   -0.9114    2.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8926    0.2970    0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9925   -0.2004    1.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2886    0.1606    1.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5155    1.0552    0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8429    1.4496   -0.1054 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4371    1.5632   -0.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1521    1.1876   -0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5684   -0.7173   -0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9802   -2.1950   -0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1463   -0.2361   -1.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9586    0.4016    0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1240    1.1615   -0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3605    0.9533   -0.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6684   -0.4590   -0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406   -1.3152   -1.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0616   -0.9052   -0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9445   -0.1891   -1.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2041   -2.3695   -3.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7328   -1.2398   -3.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7506   -2.7023   -2.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9286   -1.1530   -2.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8839    0.2287   -3.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2350    2.3826   -2.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6295    3.7485   -1.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0461    3.8640    1.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1029    2.6751    2.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7127    1.3191    0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0101   -3.2451   -1.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4776   -2.3350   -0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8972   -1.6928    1.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7305   -2.9943    1.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4548    0.3033    2.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6053    0.2836    1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0782    1.1849    0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1135   -0.9158    2.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4475   -2.5776    2.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0867   -2.2723    2.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6431   -2.6578    0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1740    1.0686    2.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8554    1.2964    1.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4114    0.1791    3.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7738   -2.5723    1.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2094   -1.7152    1.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8350   -2.7869    0.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7341   -1.0263   -1.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3749    1.5557   -1.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3407    2.6337   -0.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8780    1.9075   -0.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4575    1.9379    1.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6771    0.2061    2.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7089    1.3547    2.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7261    2.1082    0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2573   -0.7338    1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8018   -0.9006    2.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1443   -0.2280    1.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6763    0.8879    0.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0062    2.3166   -0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6147    2.2682   -1.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3329    1.6055   -0.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9123   -2.5448    0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4935   -2.8268   -0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0742   -2.1939   -0.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8018   -1.0135   -2.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8563    0.6289   -1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3761   -0.0055   -2.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5283    2.0047   -1.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9417    1.7348   -0.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5848    1.0443   -1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1342   -0.7296   -1.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3834   -2.1740   -0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5617   -1.7427   -1.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0396   -1.9851   -0.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4252    0.7147   -0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3273    0.1124   -2.2096 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  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
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 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
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 46 47  1  0
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 49  2  1  0
 12  7  1  0
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 39 33  1  0
  1 50  1  0
  1 51  1  0
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  3 53  1  0
  3 54  1  0
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 49106  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      -3.172  -3.601   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.172  -5.141   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.840  -5.911   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.505  -5.141   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.505  -3.601   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.840  -2.831   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.826  -5.911   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.161  -5.141   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.161  -3.601   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.826  -2.831   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.496  -2.831   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.496  -1.291   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.161  -0.521   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.826  -1.291   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.827  -3.601   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.162  -2.831   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.162  -1.291   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.827  -0.521   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.494  -0.521   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.494   1.019   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.162   1.789   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.827   1.019   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.507  -5.911   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.831  -7.091   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.849  -7.091   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.505  -2.061   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.496   0.249   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.496  -4.371   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.494  -2.061   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.171   2.967   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.153   2.967   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.667   2.700   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -8.508  -5.141   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -9.843  -5.911   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -9.843  -7.451   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.508  -8.220   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.173  -7.451   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0     -11.174  -8.220   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       9.658   3.880   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      11.174   3.613   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       9.132   5.328   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.122   6.506   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.594   7.953   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.077   8.220   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.088   7.042   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.615   5.595   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -5.841  -5.141   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -7.173  -5.911   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -5.841  -3.601   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   47                                                       
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   39                                                       
CONECT   33   34   48                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36   48                                                       
CONECT   38   35                                                            
CONECT   39   32   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   41   45                                                       
CONECT   47   23   48   49                                                  
CONECT   48   33   37   47                                                  
CONECT   49   47                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  110    0
END

COMPND    HMDB0034610
HETATM    1  C1  UNL     1      -4.392  -1.915  -2.945  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.028  -1.175  -1.746  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.207  -0.458  -2.310  1.00  0.00           C  
HETATM    4  O1  UNL     1      -6.957   0.293  -1.400  1.00  0.00           O  
HETATM    5  C4  UNL     1      -8.062   0.974  -1.886  1.00  0.00           C  
HETATM    6  O2  UNL     1      -8.329   0.878  -3.120  1.00  0.00           O  
HETATM    7  C5  UNL     1      -8.888   1.774  -1.007  1.00  0.00           C  
HETATM    8  C6  UNL     1      -9.972   2.436  -1.533  1.00  0.00           C  
HETATM    9  C7  UNL     1     -10.752   3.191  -0.701  1.00  0.00           C  
HETATM   10  C8  UNL     1     -10.429   3.267   0.636  1.00  0.00           C  
HETATM   11  C9  UNL     1      -9.357   2.617   1.177  1.00  0.00           C  
HETATM   12  C10 UNL     1      -8.569   1.851   0.325  1.00  0.00           C  
HETATM   13  C11 UNL     1      -5.348  -2.211  -0.740  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.991  -1.987   0.670  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.846  -1.014   0.927  1.00  0.00           C  
HETATM   16  C14 UNL     1      -4.519   0.277   1.349  1.00  0.00           C  
HETATM   17  C15 UNL     1      -3.020  -1.598   2.055  1.00  0.00           C  
HETATM   18  C16 UNL     1      -1.597  -1.908   1.662  1.00  0.00           C  
HETATM   19  C17 UNL     1      -1.017  -0.641   1.096  1.00  0.00           C  
HETATM   20  C18 UNL     1      -1.150   0.518   2.017  1.00  0.00           C  
HETATM   21  C19 UNL     1       0.448  -0.748   0.779  1.00  0.00           C  
HETATM   22  C20 UNL     1       1.203  -1.748   1.118  1.00  0.00           C  
HETATM   23  C21 UNL     1       2.618  -1.764   0.765  1.00  0.00           C  
HETATM   24  C22 UNL     1       3.055  -0.730  -0.213  1.00  0.00           C  
HETATM   25  C23 UNL     1       2.444   0.608   0.083  1.00  0.00           C  
HETATM   26  C24 UNL     1       2.801   1.682  -0.874  1.00  0.00           C  
HETATM   27  C25 UNL     1       2.911   1.010   1.459  1.00  0.00           C  
HETATM   28  C26 UNL     1       4.395   1.175   1.440  1.00  0.00           C  
HETATM   29  C27 UNL     1       5.162  -0.023   0.979  1.00  0.00           C  
HETATM   30  O3  UNL     1       6.459   0.389   0.605  1.00  0.00           O  
HETATM   31  C28 UNL     1       7.550  -0.102   1.275  1.00  0.00           C  
HETATM   32  O4  UNL     1       7.378  -0.911   2.211  1.00  0.00           O  
HETATM   33  C29 UNL     1       8.893   0.297   0.919  1.00  0.00           C  
HETATM   34  C30 UNL     1       9.992  -0.200   1.596  1.00  0.00           C  
HETATM   35  C31 UNL     1      11.289   0.161   1.280  1.00  0.00           C  
HETATM   36  C32 UNL     1      11.515   1.055   0.247  1.00  0.00           C  
HETATM   37  N1  UNL     1      12.843   1.450  -0.105  1.00  0.00           N  
HETATM   38  C33 UNL     1      10.437   1.563  -0.440  1.00  0.00           C  
HETATM   39  C34 UNL     1       9.152   1.188  -0.106  1.00  0.00           C  
HETATM   40  C35 UNL     1       4.568  -0.717  -0.221  1.00  0.00           C  
HETATM   41  C36 UNL     1       4.980  -2.195  -0.084  1.00  0.00           C  
HETATM   42  C37 UNL     1       5.146  -0.236  -1.526  1.00  0.00           C  
HETATM   43  C38 UNL     1       0.959   0.402   0.039  1.00  0.00           C  
HETATM   44  C39 UNL     1       0.124   1.161  -0.613  1.00  0.00           C  
HETATM   45  C40 UNL     1      -1.360   0.953  -0.672  1.00  0.00           C  
HETATM   46  C41 UNL     1      -1.668  -0.459  -0.272  1.00  0.00           C  
HETATM   47  C42 UNL     1      -0.841  -1.315  -1.258  1.00  0.00           C  
HETATM   48  C43 UNL     1      -3.062  -0.905  -0.348  1.00  0.00           C  
HETATM   49  C44 UNL     1      -3.945  -0.189  -1.336  1.00  0.00           C  
HETATM   50  H1  UNL     1      -5.204  -2.370  -3.520  1.00  0.00           H  
HETATM   51  H2  UNL     1      -3.733  -1.240  -3.503  1.00  0.00           H  
HETATM   52  H3  UNL     1      -3.751  -2.702  -2.494  1.00  0.00           H  
HETATM   53  H4  UNL     1      -6.929  -1.153  -2.819  1.00  0.00           H  
HETATM   54  H5  UNL     1      -5.884   0.229  -3.147  1.00  0.00           H  
HETATM   55  H6  UNL     1     -10.235   2.383  -2.586  1.00  0.00           H  
HETATM   56  H7  UNL     1     -11.630   3.748  -1.035  1.00  0.00           H  
HETATM   57  H8  UNL     1     -11.046   3.864   1.295  1.00  0.00           H  
HETATM   58  H9  UNL     1      -9.103   2.675   2.225  1.00  0.00           H  
HETATM   59  H10 UNL     1      -7.713   1.319   0.704  1.00  0.00           H  
HETATM   60  H11 UNL     1      -5.010  -3.245  -1.064  1.00  0.00           H  
HETATM   61  H12 UNL     1      -6.478  -2.335  -0.785  1.00  0.00           H  
HETATM   62  H13 UNL     1      -5.897  -1.693   1.271  1.00  0.00           H  
HETATM   63  H14 UNL     1      -4.731  -2.994   1.125  1.00  0.00           H  
HETATM   64  H15 UNL     1      -4.455   0.303   2.464  1.00  0.00           H  
HETATM   65  H16 UNL     1      -5.605   0.284   1.123  1.00  0.00           H  
HETATM   66  H17 UNL     1      -4.078   1.185   0.960  1.00  0.00           H  
HETATM   67  H18 UNL     1      -3.113  -0.916   2.922  1.00  0.00           H  
HETATM   68  H19 UNL     1      -3.448  -2.578   2.425  1.00  0.00           H  
HETATM   69  H20 UNL     1      -1.087  -2.272   2.562  1.00  0.00           H  
HETATM   70  H21 UNL     1      -1.643  -2.658   0.861  1.00  0.00           H  
HETATM   71  H22 UNL     1      -0.174   1.069   2.195  1.00  0.00           H  
HETATM   72  H23 UNL     1      -1.855   1.296   1.764  1.00  0.00           H  
HETATM   73  H24 UNL     1      -1.411   0.179   3.064  1.00  0.00           H  
HETATM   74  H25 UNL     1       0.774  -2.572   1.665  1.00  0.00           H  
HETATM   75  H26 UNL     1       3.209  -1.715   1.703  1.00  0.00           H  
HETATM   76  H27 UNL     1       2.835  -2.787   0.345  1.00  0.00           H  
HETATM   77  H28 UNL     1       2.734  -1.026  -1.247  1.00  0.00           H  
HETATM   78  H29 UNL     1       2.375   1.556  -1.891  1.00  0.00           H  
HETATM   79  H30 UNL     1       2.341   2.634  -0.475  1.00  0.00           H  
HETATM   80  H31 UNL     1       3.878   1.907  -0.932  1.00  0.00           H  
HETATM   81  H32 UNL     1       2.458   1.938   1.817  1.00  0.00           H  
HETATM   82  H33 UNL     1       2.677   0.206   2.197  1.00  0.00           H  
HETATM   83  H34 UNL     1       4.709   1.355   2.513  1.00  0.00           H  
HETATM   84  H35 UNL     1       4.726   2.108   0.912  1.00  0.00           H  
HETATM   85  H36 UNL     1       5.257  -0.734   1.823  1.00  0.00           H  
HETATM   86  H37 UNL     1       9.802  -0.901   2.403  1.00  0.00           H  
HETATM   87  H38 UNL     1      12.144  -0.228   1.809  1.00  0.00           H  
HETATM   88  H39 UNL     1      13.676   0.888   0.173  1.00  0.00           H  
HETATM   89  H40 UNL     1      13.006   2.317  -0.654  1.00  0.00           H  
HETATM   90  H41 UNL     1      10.615   2.268  -1.254  1.00  0.00           H  
HETATM   91  H42 UNL     1       8.333   1.606  -0.666  1.00  0.00           H  
HETATM   92  H43 UNL     1       4.912  -2.545   0.946  1.00  0.00           H  
HETATM   93  H44 UNL     1       4.493  -2.827  -0.835  1.00  0.00           H  
HETATM   94  H45 UNL     1       6.074  -2.194  -0.349  1.00  0.00           H  
HETATM   95  H46 UNL     1       5.802  -1.013  -2.020  1.00  0.00           H  
HETATM   96  H47 UNL     1       5.856   0.629  -1.371  1.00  0.00           H  
HETATM   97  H48 UNL     1       4.376  -0.005  -2.289  1.00  0.00           H  
HETATM   98  H49 UNL     1       0.528   2.005  -1.152  1.00  0.00           H  
HETATM   99  H50 UNL     1      -1.942   1.735  -0.199  1.00  0.00           H  
HETATM  100  H51 UNL     1      -1.585   1.044  -1.779  1.00  0.00           H  
HETATM  101  H52 UNL     1      -0.134  -0.730  -1.841  1.00  0.00           H  
HETATM  102  H53 UNL     1      -0.383  -2.174  -0.725  1.00  0.00           H  
HETATM  103  H54 UNL     1      -1.562  -1.743  -1.984  1.00  0.00           H  
HETATM  104  H55 UNL     1      -3.040  -1.985  -0.721  1.00  0.00           H  
HETATM  105  H56 UNL     1      -4.425   0.715  -0.971  1.00  0.00           H  
HETATM  106  H57 UNL     1      -3.327   0.112  -2.210  1.00  0.00           H  
CONECT    1    2   50   51   52
CONECT    2    3   13   49
CONECT    3    4   53   54
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8    8   12
CONECT    8    9   55
CONECT    9   10   10   56
CONECT   10   11   57
CONECT   11   12   12   58
CONECT   12   59
CONECT   13   14   60   61
CONECT   14   15   62   63
CONECT   15   16   17   48
CONECT   16   64   65   66
CONECT   17   18   67   68
CONECT   18   19   69   70
CONECT   19   20   21   46
CONECT   20   71   72   73
CONECT   21   22   22   43
CONECT   22   23   74
CONECT   23   24   75   76
CONECT   24   25   40   77
CONECT   25   26   27   43
CONECT   26   78   79   80
CONECT   27   28   81   82
CONECT   28   29   83   84
CONECT   29   30   40   85
CONECT   30   31
CONECT   31   32   32   33
CONECT   33   34   34   39
CONECT   34   35   86
CONECT   35   36   36   87
CONECT   36   37   38
CONECT   37   88   89
CONECT   38   39   39   90
CONECT   39   91
CONECT   40   41   42
CONECT   41   92   93   94
CONECT   42   95   96   97
CONECT   43   44   44
CONECT   44   45   98
CONECT   45   46   99  100
CONECT   46   47   48
CONECT   47  101  102  103
CONECT   48   49  104
CONECT   49  105  106
END

HMDB0034610
     RDKit          3D
Zucchini factor B
106112  0  0  0  0  0  0  0  0999 V2000
   -4.3916   -1.9150   -2.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0283   -1.1754   -1.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2074   -0.4580   -2.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9566    0.2933   -1.4001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0619    0.9744   -1.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3287    0.8779   -3.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8878    1.7739   -1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9721    2.4358   -1.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7518    3.1911   -0.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4295    3.2667    0.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3570    2.6167    1.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5690    1.8508    0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3475   -2.2109   -0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9906   -1.9866    0.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8463   -1.0145    0.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5187    0.2770    1.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0202   -1.5981    2.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5966   -1.9085    1.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0171   -0.6411    1.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1499    0.5181    2.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4479   -0.7480    0.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2028   -1.7478    1.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6179   -1.7641    0.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0552   -0.7297   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4438    0.6079    0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8007    1.6821   -0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9111    1.0098    1.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3953    1.1753    1.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1622   -0.0230    0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4585    0.3889    0.6054 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5500   -0.1025    1.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3778   -0.9114    2.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8926    0.2970    0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9925   -0.2004    1.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2886    0.1606    1.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5155    1.0552    0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8429    1.4496   -0.1054 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4371    1.5632   -0.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1521    1.1876   -0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5684   -0.7173   -0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9802   -2.1950   -0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1463   -0.2361   -1.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9586    0.4016    0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1240    1.1615   -0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3605    0.9533   -0.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6684   -0.4590   -0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406   -1.3152   -1.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0616   -0.9052   -0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9445   -0.1891   -1.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2041   -2.3695   -3.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7328   -1.2398   -3.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7506   -2.7023   -2.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9286   -1.1530   -2.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8839    0.2287   -3.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2350    2.3826   -2.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6295    3.7485   -1.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0461    3.8640    1.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1029    2.6751    2.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7127    1.3191    0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0101   -3.2451   -1.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4776   -2.3350   -0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8972   -1.6928    1.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7305   -2.9943    1.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4548    0.3033    2.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6053    0.2836    1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0782    1.1849    0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1135   -0.9158    2.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4475   -2.5776    2.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0867   -2.2723    2.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6431   -2.6578    0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1740    1.0686    2.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8554    1.2964    1.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4114    0.1791    3.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7738   -2.5723    1.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2094   -1.7152    1.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8350   -2.7869    0.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7341   -1.0263   -1.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3749    1.5557   -1.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3407    2.6337   -0.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8780    1.9075   -0.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4575    1.9379    1.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6771    0.2061    2.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7089    1.3547    2.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7261    2.1082    0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2573   -0.7338    1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8018   -0.9006    2.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1443   -0.2280    1.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6763    0.8879    0.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0062    2.3166   -0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6147    2.2682   -1.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3329    1.6055   -0.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9123   -2.5448    0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4935   -2.8268   -0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0742   -2.1939   -0.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8018   -1.0135   -2.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8563    0.6289   -1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3761   -0.0055   -2.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5283    2.0047   -1.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9417    1.7348   -0.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5848    1.0443   -1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1342   -0.7296   -1.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3834   -2.1740   -0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5617   -1.7427   -1.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0396   -1.9851   -0.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4252    0.7147   -0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3273    0.1124   -2.2096 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  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 29 40  1  0
 40 41  1  0
 40 42  1  0
 25 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
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 12  7  1  0
 48 15  1  0
 46 19  1  0
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 39 33  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  3 53  1  0
  3 54  1  0
  8 55  1  0
  9 56  1  0
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 11 58  1  0
 12 59  1  0
 13 60  1  0
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 27 82  1  0
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 34 86  1  0
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 37 88  1  0
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 41 92  1  0
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 42 97  1  0
 44 98  1  0
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 45100  1  0
 47101  1  0
 47102  1  0
 47103  1  0
 48104  1  0
 49105  1  0
 49106  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
11-[(Benzoyloxy)methyl]-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

C₄₄H₅₇NO₄

Average Molecular Weight

663.9277

Monoisotopic Molecular Weight

663.428759317

IUPAC Name

11-[(benzoyloxy)methyl]-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-[(benzoyloxy)methyl]-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

246248-10-2

SMILES

CC1(COC(=O)C2=CC=CC=C2)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/C44H57NO4/c1-39(2)34-18-17-33-32(42(34,5)21-20-36(39)49-38(47)30-13-15-31(45)16-14-30)19-22-44(7)35-27-40(3,23-24-41(35,4)25-26-43(33,44)6)28-48-37(46)29-11-9-8-10-12-29/h8-17,19,34-36H,18,20-28,45H2,1-7H3

InChI Key

VKNUHXUEPNYSDN-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
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Carboxylic acid ester
Amino acid or derivatives
Carboxylic acid derivative
Organic oxide
Primary amine
Organooxygen compound
Organonitrogen compound
Amine
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0034610)
Cell membrane (HMDB: HMDB0034610)

Cellular substructure

Extracellular (HMDB: HMDB0034610)
Membrane (HMDB: HMDB0034610)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034610)

Source

Endogenous

Endogenous (HMDB: HMDB0034610)

Plant

Plant (HMDB: HMDB0034610)
Cucurbitaceae (HMDB: HMDB0034610)

Animal

Animal (HMDB: HMDB0034610)

Exogenous

Food

Food (HMDB: HMDB0034610)

Gourd

Japanese pumpkin (FooDB: FOOD00886)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0034610)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0034610)

Cellular process

Cell signaling (HMDB: HMDB0034610)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0034610)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034610)

Nutrient

Nutrient (HMDB: HMDB0034610)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034610)

Emulsifier (HMDB: HMDB0034610)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	204 - 206 °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	6.2e-05 g/L	ALOGPS
logP	9.26	ALOGPS
logP	9.88	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Basic)	2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	78.62 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	198.88 m³·mol⁻¹	ChemAxon
Polarizability	78.78 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	248.791	31661259
DarkChem	[M-H]-	244.416	31661259
DeepCCS	[M+H]+	256.771	30932474
DeepCCS	[M-H]-	254.615	30932474
DeepCCS	[M-2H]-	287.854	30932474
DeepCCS	[M+Na]+	262.511	30932474
AllCCS	[M+H]+	282.2	32859911
AllCCS	[M+H-H2O]+	281.4	32859911
AllCCS	[M+NH4]+	282.9	32859911
AllCCS	[M+Na]+	283.1	32859911
AllCCS	[M-H]-	240.3	32859911
AllCCS	[M+Na-2H]-	244.2	32859911
AllCCS	[M+HCOO]-	248.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Zucchini factor B	CC1(COC(=O)C2=CC=CC=C2)CCC2(C)CCC3(C)C4=CCC5C(C)(C)C(CCC5(C)C4=CCC3(C)C2C1)OC(=O)C1=CC=C(N)C=C1	5212.1	Standard polar	33892256
Zucchini factor B	CC1(COC(=O)C2=CC=CC=C2)CCC2(C)CCC3(C)C4=CCC5C(C)(C)C(CCC5(C)C4=CCC3(C)C2C1)OC(=O)C1=CC=C(N)C=C1	5165.6	Standard non polar	33892256
Zucchini factor B	CC1(COC(=O)C2=CC=CC=C2)CCC2(C)CCC3(C)C4=CCC5C(C)(C)C(CCC5(C)C4=CCC3(C)C2C1)OC(=O)C1=CC=C(N)C=C1	5587.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Zucchini factor B,1TMS,isomer #1	CC1(COC(=O)C2=CC=CC=C2)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	5415.5	Semi standard non polar	33892256
Zucchini factor B,1TMS,isomer #1	CC1(COC(=O)C2=CC=CC=C2)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	5018.6	Standard non polar	33892256
Zucchini factor B,2TMS,isomer #1	CC1(COC(=O)C2=CC=CC=C2)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	5445.7	Semi standard non polar	33892256
Zucchini factor B,2TMS,isomer #1	CC1(COC(=O)C2=CC=CC=C2)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	4866.3	Standard non polar	33892256
Zucchini factor B,1TBDMS,isomer #1	CC1(COC(=O)C2=CC=CC=C2)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	5572.4	Semi standard non polar	33892256
Zucchini factor B,1TBDMS,isomer #1	CC1(COC(=O)C2=CC=CC=C2)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	5198.6	Standard non polar	33892256
Zucchini factor B,2TBDMS,isomer #1	CC1(COC(=O)C2=CC=CC=C2)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	5755.2	Semi standard non polar	33892256
Zucchini factor B,2TBDMS,isomer #1	CC1(COC(=O)C2=CC=CC=C2)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	5244.7	Standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zucchini factor B 10V, Positive-QTOF	splash10-08ov-0500198000-07f130f21acabc323e22	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zucchini factor B 20V, Positive-QTOF	splash10-0adi-0901461000-4da9ebc083486b1af400	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zucchini factor B 40V, Positive-QTOF	splash10-05fr-3900410000-8f947964f527300f3f86	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zucchini factor B 10V, Negative-QTOF	splash10-03di-1300039000-7e66682a570917327c1e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zucchini factor B 20V, Negative-QTOF	splash10-0hbc-5900033000-800a768d5d47b2502f43	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zucchini factor B 40V, Negative-QTOF	splash10-00bc-7900100000-ae7408f11b7f14c768e8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zucchini factor B 10V, Negative-QTOF	splash10-03di-0000009000-cdccb36cfd592f89c23e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zucchini factor B 20V, Negative-QTOF	splash10-0200-9600005000-0aa9af5989d50e6299c0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zucchini factor B 40V, Negative-QTOF	splash10-002f-9000000000-656ed1497edffe4dc28e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zucchini factor B 10V, Positive-QTOF	splash10-004i-0101195000-9c8e2ff4a04963c0be25	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zucchini factor B 20V, Positive-QTOF	splash10-0bvl-0789878000-9830cfe1628d17988d32	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zucchini factor B 40V, Positive-QTOF	splash10-0kmi-1910500000-67cb4290ca2038e15bd5	2021-09-23	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

FDB013128

KNApSAcK ID

C00058049

Chemspider ID

35013747

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751591

PDB ID

Not Available

ChEBI ID

171738

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 Zucchini factor B (HMDB0034610)

MOL for HMDB0034610 (Zucchini factor B)

3D MOL for HMDB0034610 (Zucchini factor B)

3D SDF for HMDB0034610 (Zucchini factor B)

3D-SDF for HMDB0034610 (Zucchini factor B)

PDB for HMDB0034610 (Zucchini factor B)

3D PDB for HMDB0034610 (Zucchini factor B)

SMILES for HMDB0034610 (Zucchini factor B)

INCHI for HMDB0034610 (Zucchini factor B)

Structure for HMDB0034610 (Zucchini factor B)

3D Structure for HMDB0034610 (Zucchini factor B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra