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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:50:43 UTC

Update Date

2022-03-07 02:53:24 UTC

HMDB ID

HMDB0032601

Secondary Accession Numbers

HMDB32601

Metabolite Identification

Common Name

Muzanzagenin

Description

Muzanzagenin belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton. Muzanzagenin is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 05061306352D          

 32 37  0  0  0  0            999 V2000
   -0.5509    3.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3538    2.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1271    3.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    3.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4144    5.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5908    5.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7861    3.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6002    3.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6913    4.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8101    5.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3035    3.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9507    3.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5544    4.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781    3.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8677    4.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2205    4.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6738    4.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3969    4.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1446    4.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7743    3.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0772    4.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4799    3.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2110    4.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4974    4.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0266    3.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8914    4.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9682    4.2665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2277    2.7921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096    2.5524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3685    4.9426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2617    5.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 14  1  1  0  0  0  0
 14  7  1  0  0  0  0
 14 13  1  0  0  0  0
 15  2  1  0  0  0  0
 16  5  1  0  0  0  0
 16  9  2  0  0  0  0
 17  6  2  0  0  0  0
 18 11  1  0  0  0  0
 18 17  1  0  0  0  0
 19 10  1  0  0  0  0
 19 17  1  0  0  0  0
 20  9  1  0  0  0  0
 21 12  1  0  0  0  0
 21 20  1  0  0  0  0
 22 10  1  0  0  0  0
 23 11  1  0  0  0  0
 24 15  1  0  0  0  0
 24 22  1  0  0  0  0
 25  3  1  0  0  0  0
 25 12  1  0  0  0  0
 25 16  1  0  0  0  0
 25 18  1  0  0  0  0
 26  4  1  0  0  0  0
 26 19  1  0  0  0  0
 26 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27  8  1  0  0  0  0
 27 15  1  0  0  0  0
 28 20  2  0  0  0  0
 29 21  1  0  0  0  0
 30 23  1  0  0  0  0
 31 13  1  0  0  0  0
 31 27  1  0  0  0  0
 32 22  1  0  0  0  0
 32 27  1  0  0  0  0
M  END

HMDB0032601
     RDKit          3D
Muzanzagenin
 70 75  0  0  0  0  0  0  0  0999 V2000
    7.6410   -0.0111    0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1540   -0.2915    0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4906   -0.0494    1.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0046   -0.1442    1.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4426    0.4024    0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2836    0.9001   -0.4398 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5493    0.5152   -0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077    1.4956    0.8454 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3132    1.0458    0.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415    1.9861    0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6099    1.2723   -0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0173    1.1436   -0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5602    2.1642    0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9802    2.1743    0.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7374    1.0489    0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9227    1.2699   -0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6382    0.1708   -0.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4677    0.3313   -1.8440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3122   -1.1950   -0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7192   -1.2043    0.9535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8236   -1.3336   -0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0548   -0.2531    0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6870   -0.6442    1.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7543   -0.0847   -0.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9611   -1.3398   -0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5077   -1.2147   -0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3180   -1.3667    1.0666 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1017   -0.0239   -0.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0268   -0.2183   -2.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4603    0.3235   -0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5089   -0.6007   -0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2079   -1.2779   -1.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0298    0.2072   -0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8652    0.8797    1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1606   -0.9014    0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604   -1.3803    0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8515    0.9139    2.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8753   -0.8443    2.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5574    0.2872    2.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445   -1.2418    1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6880   -0.0510   -1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1971    1.4308   -0.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1504    0.3537    1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3808    2.1138    1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6489    2.9396    0.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5337    1.9629   -1.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0019    3.0693    0.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0462    2.0425    1.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4720    3.1329    0.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4002    2.2506   -0.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7898   -1.9841   -0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4509   -0.5640    1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5625   -1.3324   -1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5143   -2.3010   -0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7429   -1.7292    1.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4544   -0.2267    2.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6894   -0.2125    1.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1149    0.0855   -1.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -1.9179   -1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4076   -2.0242    0.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0131   -2.1158   -0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0695   -2.2971    1.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2160    0.7512   -2.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9716   -0.5552   -2.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7392   -0.9977   -2.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8529    1.0680   -1.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1996   -1.3758    0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3616   -0.5681   -2.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063   -2.0586   -1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1131   -1.8005   -1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
  7  2  1  0
 30  9  1  0
 31  5  1  0
 28 11  1  0
 24 12  1  0
 22 15  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  7 41  1  0
  7 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 16 50  1  0
 19 51  1  0
 20 52  1  0
 21 53  1  0
 21 54  1  0
 23 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 25 59  1  0
 25 60  1  0
 26 61  1  0
 27 62  1  0
 29 63  1  0
 29 64  1  0
 29 65  1  0
 30 66  1  0
 31 67  1  0
 32 68  1  0
 32 69  1  0
 32 70  1  0
M  END


  Mrv0541 05061306352D          

 32 37  0  0  0  0            999 V2000
   -0.5509    3.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3538    2.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1271    3.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    3.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4144    5.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5908    5.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7861    3.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6002    3.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6913    4.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8101    5.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3035    3.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9507    3.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5544    4.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781    3.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8677    4.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2205    4.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6738    4.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3969    4.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1446    4.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7743    3.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0772    4.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4799    3.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2110    4.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4974    4.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0266    3.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8914    4.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9682    4.2665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2277    2.7921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096    2.5524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3685    4.9426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2617    5.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 14  1  1  0  0  0  0
 14  7  1  0  0  0  0
 14 13  1  0  0  0  0
 15  2  1  0  0  0  0
 16  5  1  0  0  0  0
 16  9  2  0  0  0  0
 17  6  2  0  0  0  0
 18 11  1  0  0  0  0
 18 17  1  0  0  0  0
 19 10  1  0  0  0  0
 19 17  1  0  0  0  0
 20  9  1  0  0  0  0
 21 12  1  0  0  0  0
 21 20  1  0  0  0  0
 22 10  1  0  0  0  0
 23 11  1  0  0  0  0
 24 15  1  0  0  0  0
 24 22  1  0  0  0  0
 25  3  1  0  0  0  0
 25 12  1  0  0  0  0
 25 16  1  0  0  0  0
 25 18  1  0  0  0  0
 26  4  1  0  0  0  0
 26 19  1  0  0  0  0
 26 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27  8  1  0  0  0  0
 27 15  1  0  0  0  0
 28 20  2  0  0  0  0
 29 21  1  0  0  0  0
 30 23  1  0  0  0  0
 31 13  1  0  0  0  0
 31 27  1  0  0  0  0
 32 22  1  0  0  0  0
 32 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032601

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2C(CC3C4=CCC5=CC(=O)C(O)CC5(C)C4CC(O)C23C)OC11CCC(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C27H38O5/c1-14-7-8-27(31-13-14)15(2)24-22(32-27)10-19-17-6-5-16-9-20(28)21(29)12-25(16,3)18(17)11-23(30)26(19,24)4/h6,9,14-15,18-19,21-24,29-30H,5,7-8,10-13H2,1-4H3

> <INCHI_KEY>
QRAOBCVRMVGMTN-UHFFFAOYSA-N

> <FORMULA>
C27H38O5

> <MOLECULAR_WEIGHT>
442.5876

> <EXACT_MASS>
442.271924326

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
50.596639769840976

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10',15'-dihydroxy-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-1'(20'),17'-dien-16'-one

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
2.9870949329999967

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.680550471806292

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.361402256178238

> <JCHEM_PKA_STRONGEST_BASIC>
-2.948371761159911

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
123.0722

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10',15'-dihydroxy-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-1'(20'),17'-dien-16'-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032601
     RDKit          3D
Muzanzagenin
 70 75  0  0  0  0  0  0  0  0999 V2000
    7.6410   -0.0111    0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1540   -0.2915    0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4906   -0.0494    1.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0046   -0.1442    1.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4426    0.4024    0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2836    0.9001   -0.4398 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5493    0.5152   -0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077    1.4956    0.8454 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3132    1.0458    0.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415    1.9861    0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6099    1.2723   -0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0173    1.1436   -0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5602    2.1642    0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9802    2.1743    0.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7374    1.0489    0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9227    1.2699   -0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6382    0.1708   -0.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4677    0.3313   -1.8440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3122   -1.1950   -0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7192   -1.2043    0.9535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8236   -1.3336   -0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0548   -0.2531    0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6870   -0.6442    1.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7543   -0.0847   -0.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9611   -1.3398   -0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5077   -1.2147   -0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3180   -1.3667    1.0666 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1017   -0.0239   -0.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0268   -0.2183   -2.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4603    0.3235   -0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5089   -0.6007   -0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2079   -1.2779   -1.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0298    0.2072   -0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8652    0.8797    1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1606   -0.9014    0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604   -1.3803    0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8515    0.9139    2.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8753   -0.8443    2.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5574    0.2872    2.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445   -1.2418    1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6880   -0.0510   -1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1971    1.4308   -0.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1504    0.3537    1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3808    2.1138    1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6489    2.9396    0.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5337    1.9629   -1.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0019    3.0693    0.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0462    2.0425    1.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4720    3.1329    0.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4002    2.2506   -0.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7898   -1.9841   -0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4509   -0.5640    1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5625   -1.3324   -1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5143   -2.3010   -0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7429   -1.7292    1.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4544   -0.2267    2.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6894   -0.2125    1.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1149    0.0855   -1.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -1.9179   -1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4076   -2.0242    0.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0131   -2.1158   -0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0695   -2.2971    1.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2160    0.7512   -2.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9716   -0.5552   -2.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7392   -0.9977   -2.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8529    1.0680   -1.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1996   -1.3758    0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3616   -0.5681   -2.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063   -2.0586   -1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1131   -1.8005   -1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
  7  2  1  0
 30  9  1  0
 31  5  1  0
 28 11  1  0
 24 12  1  0
 22 15  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  7 41  1  0
  7 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 16 50  1  0
 19 51  1  0
 20 52  1  0
 21 53  1  0
 21 54  1  0
 23 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 25 59  1  0
 25 60  1  0
 26 61  1  0
 27 62  1  0
 29 63  1  0
 29 64  1  0
 29 65  1  0
 30 66  1  0
 31 67  1  0
 32 68  1  0
 32 69  1  0
 32 70  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.028   7.286   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.394   5.430   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.437   6.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.685   6.131   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.974  10.359   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.436  10.269   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.467   6.344   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.987   6.594   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.357   9.161   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.112   9.886   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.900   6.230   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.975   6.409   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.035   8.976   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.491   7.536   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.626   6.952   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.820   9.072   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.745   8.893   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.591   7.606   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.208   8.803   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.203   7.875   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.512   6.499   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.744   9.179   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.362   6.141   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.994   7.659   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.128   7.696   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.516   7.427   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.531   8.035   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      16.741   7.964   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      15.358   5.212   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       7.671   4.764   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.555   9.226   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       4.222   9.411   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   15                                                            
CONECT    3   25                                                            
CONECT    4   26                                                            
CONECT    5    6   16                                                       
CONECT    6    5   17                                                       
CONECT    7    8   14                                                       
CONECT    8    7   27                                                       
CONECT    9   16   20                                                       
CONECT   10   19   22                                                       
CONECT   11   18   23                                                       
CONECT   12   21   25                                                       
CONECT   13   14   31                                                       
CONECT   14    1    7   13                                                  
CONECT   15    2   24   27                                                  
CONECT   16    5    9   25                                                  
CONECT   17    6   18   19                                                  
CONECT   18   11   17   25                                                  
CONECT   19   10   17   26                                                  
CONECT   20    9   21   28                                                  
CONECT   21   12   20   29                                                  
CONECT   22   10   24   32                                                  
CONECT   23   11   26   30                                                  
CONECT   24   15   22   26                                                  
CONECT   25    3   12   16   18                                             
CONECT   26    4   19   23   24                                             
CONECT   27    8   15   31   32                                             
CONECT   28   20                                                            
CONECT   29   21                                                            
CONECT   30   23                                                            
CONECT   31   13   27                                                       
CONECT   32   22   27                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   74    0
END

COMPND    HMDB0032601
HETATM    1  C1  UNL     1       7.641  -0.011   0.598  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.154  -0.292   0.534  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.491  -0.049   1.862  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.005  -0.144   1.733  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.443   0.402   0.473  1.00  0.00           C  
HETATM    6  O1  UNL     1       4.284   0.900  -0.440  1.00  0.00           O  
HETATM    7  C6  UNL     1       5.549   0.515  -0.540  1.00  0.00           C  
HETATM    8  O2  UNL     1       2.608   1.496   0.845  1.00  0.00           O  
HETATM    9  C7  UNL     1       1.313   1.046   0.740  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.241   1.986   0.442  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.610   1.272  -0.619  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.017   1.144  -0.227  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.560   2.164   0.416  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.980   2.174   0.875  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.737   1.049   0.222  1.00  0.00           C  
HETATM   16  C14 UNL     1      -5.923   1.270  -0.290  1.00  0.00           C  
HETATM   17  C15 UNL     1      -6.638   0.171  -0.916  1.00  0.00           C  
HETATM   18  O3  UNL     1      -7.468   0.331  -1.844  1.00  0.00           O  
HETATM   19  C16 UNL     1      -6.312  -1.195  -0.366  1.00  0.00           C  
HETATM   20  O4  UNL     1      -6.719  -1.204   0.953  1.00  0.00           O  
HETATM   21  C17 UNL     1      -4.824  -1.334  -0.483  1.00  0.00           C  
HETATM   22  C18 UNL     1      -4.055  -0.253   0.214  1.00  0.00           C  
HETATM   23  C19 UNL     1      -3.687  -0.644   1.633  1.00  0.00           C  
HETATM   24  C20 UNL     1      -2.754  -0.085  -0.571  1.00  0.00           C  
HETATM   25  C21 UNL     1      -1.961  -1.340  -0.586  1.00  0.00           C  
HETATM   26  C22 UNL     1      -0.508  -1.215  -0.286  1.00  0.00           C  
HETATM   27  O5  UNL     1      -0.318  -1.367   1.067  1.00  0.00           O  
HETATM   28  C23 UNL     1       0.102  -0.024  -0.915  1.00  0.00           C  
HETATM   29  C24 UNL     1      -0.027  -0.218  -2.438  1.00  0.00           C  
HETATM   30  C25 UNL     1       1.460   0.323  -0.610  1.00  0.00           C  
HETATM   31  C26 UNL     1       2.509  -0.601  -0.220  1.00  0.00           C  
HETATM   32  C27 UNL     1       3.208  -1.278  -1.372  1.00  0.00           C  
HETATM   33  H1  UNL     1       8.030   0.207  -0.433  1.00  0.00           H  
HETATM   34  H2  UNL     1       7.865   0.880   1.223  1.00  0.00           H  
HETATM   35  H3  UNL     1       8.161  -0.901   0.965  1.00  0.00           H  
HETATM   36  H4  UNL     1       6.060  -1.380   0.291  1.00  0.00           H  
HETATM   37  H5  UNL     1       5.851   0.914   2.271  1.00  0.00           H  
HETATM   38  H6  UNL     1       5.875  -0.844   2.559  1.00  0.00           H  
HETATM   39  H7  UNL     1       3.557   0.287   2.654  1.00  0.00           H  
HETATM   40  H8  UNL     1       3.745  -1.242   1.770  1.00  0.00           H  
HETATM   41  H9  UNL     1       5.688  -0.051  -1.510  1.00  0.00           H  
HETATM   42  H10 UNL     1       6.197   1.431  -0.693  1.00  0.00           H  
HETATM   43  H11 UNL     1       1.150   0.354   1.576  1.00  0.00           H  
HETATM   44  H12 UNL     1      -0.381   2.114   1.378  1.00  0.00           H  
HETATM   45  H13 UNL     1       0.649   2.940   0.096  1.00  0.00           H  
HETATM   46  H14 UNL     1      -0.534   1.963  -1.521  1.00  0.00           H  
HETATM   47  H15 UNL     1      -2.002   3.069   0.650  1.00  0.00           H  
HETATM   48  H16 UNL     1      -4.046   2.043   1.953  1.00  0.00           H  
HETATM   49  H17 UNL     1      -4.472   3.133   0.603  1.00  0.00           H  
HETATM   50  H18 UNL     1      -6.400   2.251  -0.269  1.00  0.00           H  
HETATM   51  H19 UNL     1      -6.790  -1.984  -0.965  1.00  0.00           H  
HETATM   52  H20 UNL     1      -7.451  -0.564   1.132  1.00  0.00           H  
HETATM   53  H21 UNL     1      -4.562  -1.332  -1.582  1.00  0.00           H  
HETATM   54  H22 UNL     1      -4.514  -2.301  -0.037  1.00  0.00           H  
HETATM   55  H23 UNL     1      -3.743  -1.729   1.710  1.00  0.00           H  
HETATM   56  H24 UNL     1      -4.454  -0.227   2.323  1.00  0.00           H  
HETATM   57  H25 UNL     1      -2.689  -0.212   1.844  1.00  0.00           H  
HETATM   58  H26 UNL     1      -3.115   0.085  -1.635  1.00  0.00           H  
HETATM   59  H27 UNL     1      -2.144  -1.918  -1.539  1.00  0.00           H  
HETATM   60  H28 UNL     1      -2.408  -2.024   0.197  1.00  0.00           H  
HETATM   61  H29 UNL     1      -0.013  -2.116  -0.763  1.00  0.00           H  
HETATM   62  H30 UNL     1      -0.069  -2.297   1.329  1.00  0.00           H  
HETATM   63  H31 UNL     1      -0.216   0.751  -2.946  1.00  0.00           H  
HETATM   64  H32 UNL     1       0.972  -0.555  -2.811  1.00  0.00           H  
HETATM   65  H33 UNL     1      -0.739  -0.998  -2.695  1.00  0.00           H  
HETATM   66  H34 UNL     1       1.853   1.068  -1.331  1.00  0.00           H  
HETATM   67  H35 UNL     1       2.200  -1.376   0.505  1.00  0.00           H  
HETATM   68  H36 UNL     1       3.362  -0.568  -2.206  1.00  0.00           H  
HETATM   69  H37 UNL     1       2.506  -2.059  -1.743  1.00  0.00           H  
HETATM   70  H38 UNL     1       4.113  -1.801  -1.046  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    7   36
CONECT    3    4   37   38
CONECT    4    5   39   40
CONECT    5    6    8   31
CONECT    6    7
CONECT    7   41   42
CONECT    8    9
CONECT    9   10   30   43
CONECT   10   11   44   45
CONECT   11   12   28   46
CONECT   12   13   13   24
CONECT   13   14   47
CONECT   14   15   48   49
CONECT   15   16   16   22
CONECT   16   17   50
CONECT   17   18   18   19
CONECT   19   20   21   51
CONECT   20   52
CONECT   21   22   53   54
CONECT   22   23   24
CONECT   23   55   56   57
CONECT   24   25   58
CONECT   25   26   59   60
CONECT   26   27   28   61
CONECT   27   62
CONECT   28   29   30
CONECT   29   63   64   65
CONECT   30   31   66
CONECT   31   32   67
CONECT   32   68   69   70
END

HMDB0032601
     RDKit          3D
Muzanzagenin
 70 75  0  0  0  0  0  0  0  0999 V2000
    7.6410   -0.0111    0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1540   -0.2915    0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4906   -0.0494    1.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0046   -0.1442    1.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4426    0.4024    0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2836    0.9001   -0.4398 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5493    0.5152   -0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077    1.4956    0.8454 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3132    1.0458    0.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415    1.9861    0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6099    1.2723   -0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0173    1.1436   -0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5602    2.1642    0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9802    2.1743    0.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7374    1.0489    0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9227    1.2699   -0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6382    0.1708   -0.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4677    0.3313   -1.8440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3122   -1.1950   -0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7192   -1.2043    0.9535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8236   -1.3336   -0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0548   -0.2531    0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6870   -0.6442    1.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7543   -0.0847   -0.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9611   -1.3398   -0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5077   -1.2147   -0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3180   -1.3667    1.0666 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1017   -0.0239   -0.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0268   -0.2183   -2.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4603    0.3235   -0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5089   -0.6007   -0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2079   -1.2779   -1.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0298    0.2072   -0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8652    0.8797    1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1606   -0.9014    0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604   -1.3803    0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8515    0.9139    2.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8753   -0.8443    2.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5574    0.2872    2.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445   -1.2418    1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6880   -0.0510   -1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1971    1.4308   -0.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1504    0.3537    1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3808    2.1138    1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6489    2.9396    0.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5337    1.9629   -1.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0019    3.0693    0.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0462    2.0425    1.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4720    3.1329    0.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4002    2.2506   -0.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7898   -1.9841   -0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4509   -0.5640    1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5625   -1.3324   -1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5143   -2.3010   -0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7429   -1.7292    1.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4544   -0.2267    2.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6894   -0.2125    1.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1149    0.0855   -1.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -1.9179   -1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4076   -2.0242    0.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0131   -2.1158   -0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0695   -2.2971    1.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2160    0.7512   -2.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9716   -0.5552   -2.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7392   -0.9977   -2.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8529    1.0680   -1.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1996   -1.3758    0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3616   -0.5681   -2.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063   -2.0586   -1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1131   -1.8005   -1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
  7  2  1  0
 30  9  1  0
 31  5  1  0
 28 11  1  0
 24 12  1  0
 22 15  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  7 41  1  0
  7 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 16 50  1  0
 19 51  1  0
 20 52  1  0
 21 53  1  0
 21 54  1  0
 23 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 25 59  1  0
 25 60  1  0
 26 61  1  0
 27 62  1  0
 29 63  1  0
 29 64  1  0
 29 65  1  0
 30 66  1  0
 31 67  1  0
 32 68  1  0
 32 69  1  0
 32 70  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₃₈O₅

Average Molecular Weight

442.5876

Monoisotopic Molecular Weight

442.271924326

IUPAC Name

10',15'-dihydroxy-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-1'(20'),17'-dien-16'-one

Traditional Name

10',15'-dihydroxy-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-1'(20'),17'-dien-16'-one

CAS Registry Number

197080-19-6

SMILES

CC1C2C(CC3C4=CCC5=CC(=O)C(O)CC5(C)C4CC(O)C23C)OC11CCC(C)CO1

InChI Identifier

InChI=1S/C27H38O5/c1-14-7-8-27(31-13-14)15(2)24-22(32-27)10-19-17-6-5-16-9-20(28)21(29)12-25(16,3)18(17)11-23(30)26(19,24)4/h6,9,14-15,18-19,21-24,29-30H,5,7-8,10-13H2,1-4H3

InChI Key

QRAOBCVRMVGMTN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Oxosteroids

Direct Parent

Oxosteroids

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0032601)
Cell membrane (HMDB: HMDB0032601)

Biofluid or Excreta

Urine (HMDB: HMDB0032601)

Tissue substructure

Hepatic tissue (HMDB: HMDB0032601)

Cellular substructure

Extracellular (HMDB: HMDB0032601)
Membrane (HMDB: HMDB0032601)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032601)

Source

Endogenous

Endogenous (HMDB: HMDB0032601)

Plant

Plant (HMDB: HMDB0032601)

Animal

Animal (HMDB: HMDB0032601)

Exogenous

Food

Food (HMDB: HMDB0032601)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0032601)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0032601)

Cellular process

Cell signaling (HMDB: HMDB0032601)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0032601)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0032601)

Molecular messenger

Signaling molecule (HMDB: HMDB0032601)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032601)

Emulsifier (HMDB: HMDB0032601)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	230 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.01 g/L	ALOGPS
logP	3	ALOGPS
logP	2.99	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	13.36	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	123.07 m³·mol⁻¹	ChemAxon
Polarizability	50.6 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	203.877	31661259
DarkChem	[M-H]-	200.022	31661259
DeepCCS	[M-2H]-	244.913	30932474
DeepCCS	[M+Na]+	220.333	30932474
AllCCS	[M+H]+	211.4	32859911
AllCCS	[M+H-H2O]+	209.3	32859911
AllCCS	[M+NH4]+	213.3	32859911
AllCCS	[M+Na]+	213.8	32859911
AllCCS	[M-H]-	210.8	32859911
AllCCS	[M+Na-2H]-	212.3	32859911
AllCCS	[M+HCOO]-	214.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Muzanzagenin	CC1C2C(CC3C4=CCC5=CC(=O)C(O)CC5(C)C4CC(O)C23C)OC11CCC(C)CO1	4102.7	Standard polar	33892256
Muzanzagenin	CC1C2C(CC3C4=CCC5=CC(=O)C(O)CC5(C)C4CC(O)C23C)OC11CCC(C)CO1	3285.1	Standard non polar	33892256
Muzanzagenin	CC1C2C(CC3C4=CCC5=CC(=O)C(O)CC5(C)C4CC(O)C23C)OC11CCC(C)CO1	3754.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Muzanzagenin,1TMS,isomer #1	CC1CCC2(OC1)OC1CC3C4=CCC5=CC(=O)C(O[Si](C)(C)C)CC5(C)C4CC(O)C3(C)C1C2C	3810.5	Semi standard non polar	33892256
Muzanzagenin,1TMS,isomer #2	CC1CCC2(OC1)OC1CC3C4=CCC5=CC(=O)C(O)CC5(C)C4CC(O[Si](C)(C)C)C3(C)C1C2C	3818.4	Semi standard non polar	33892256
Muzanzagenin,1TMS,isomer #3	CC1CCC2(OC1)OC1CC3C4=CCC5=CC(O[Si](C)(C)C)=C(O)CC5(C)C4CC(O)C3(C)C1C2C	3760.2	Semi standard non polar	33892256
Muzanzagenin,2TMS,isomer #1	CC1CCC2(OC1)OC1CC3C4=CCC5=CC(=O)C(O[Si](C)(C)C)CC5(C)C4CC(O[Si](C)(C)C)C3(C)C1C2C	3777.5	Semi standard non polar	33892256
Muzanzagenin,2TMS,isomer #2	CC1CCC2(OC1)OC1CC3C4=CCC5=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)CC5(C)C4CC(O)C3(C)C1C2C	3785.9	Semi standard non polar	33892256
Muzanzagenin,2TMS,isomer #3	CC1CCC2(OC1)OC1CC3C4=CCC5=CC(O[Si](C)(C)C)=C(O)CC5(C)C4CC(O[Si](C)(C)C)C3(C)C1C2C	3757.3	Semi standard non polar	33892256
Muzanzagenin,3TMS,isomer #1	CC1CCC2(OC1)OC1CC3C4=CCC5=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)CC5(C)C4CC(O[Si](C)(C)C)C3(C)C1C2C	3751.6	Semi standard non polar	33892256
Muzanzagenin,3TMS,isomer #1	CC1CCC2(OC1)OC1CC3C4=CCC5=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)CC5(C)C4CC(O[Si](C)(C)C)C3(C)C1C2C	3501.1	Standard non polar	33892256
Muzanzagenin,1TBDMS,isomer #1	CC1CCC2(OC1)OC1CC3C4=CCC5=CC(=O)C(O[Si](C)(C)C(C)(C)C)CC5(C)C4CC(O)C3(C)C1C2C	4047.5	Semi standard non polar	33892256
Muzanzagenin,1TBDMS,isomer #2	CC1CCC2(OC1)OC1CC3C4=CCC5=CC(=O)C(O)CC5(C)C4CC(O[Si](C)(C)C(C)(C)C)C3(C)C1C2C	4050.3	Semi standard non polar	33892256
Muzanzagenin,1TBDMS,isomer #3	CC1CCC2(OC1)OC1CC3C4=CCC5=CC(O[Si](C)(C)C(C)(C)C)=C(O)CC5(C)C4CC(O)C3(C)C1C2C	4019.0	Semi standard non polar	33892256
Muzanzagenin,2TBDMS,isomer #1	CC1CCC2(OC1)OC1CC3C4=CCC5=CC(=O)C(O[Si](C)(C)C(C)(C)C)CC5(C)C4CC(O[Si](C)(C)C(C)(C)C)C3(C)C1C2C	4263.0	Semi standard non polar	33892256
Muzanzagenin,2TBDMS,isomer #2	CC1CCC2(OC1)OC1CC3C4=CCC5=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)CC5(C)C4CC(O)C3(C)C1C2C	4243.0	Semi standard non polar	33892256
Muzanzagenin,2TBDMS,isomer #3	CC1CCC2(OC1)OC1CC3C4=CCC5=CC(O[Si](C)(C)C(C)(C)C)=C(O)CC5(C)C4CC(O[Si](C)(C)C(C)(C)C)C3(C)C1C2C	4235.6	Semi standard non polar	33892256
Muzanzagenin,3TBDMS,isomer #1	CC1CCC2(OC1)OC1CC3C4=CCC5=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)CC5(C)C4CC(O[Si](C)(C)C(C)(C)C)C3(C)C1C2C	4430.5	Semi standard non polar	33892256
Muzanzagenin,3TBDMS,isomer #1	CC1CCC2(OC1)OC1CC3C4=CCC5=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)CC5(C)C4CC(O[Si](C)(C)C(C)(C)C)C3(C)C1C2C	4108.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Muzanzagenin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ar1-1759600000-eb7df968ddc471855c1a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Muzanzagenin GC-MS (2 TMS) - 70eV, Positive	splash10-00di-4200960000-0a6297be28f4fc753a55	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Muzanzagenin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Muzanzagenin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Muzanzagenin 10V, Positive-QTOF	splash10-004l-4014900000-37a4abb0235bf84f8285	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Muzanzagenin 20V, Positive-QTOF	splash10-05qa-5095400000-3685fa2233f11c34eaff	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Muzanzagenin 40V, Positive-QTOF	splash10-014i-9023000000-7d74aa2f3847a47b92eb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Muzanzagenin 10V, Negative-QTOF	splash10-0006-4001900000-2f0982b94ce422341905	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Muzanzagenin 20V, Negative-QTOF	splash10-00tf-2009600000-ae54ad062647a03d84c3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Muzanzagenin 40V, Negative-QTOF	splash10-014i-9005100000-13566b231528f55867a1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Muzanzagenin 10V, Positive-QTOF	splash10-0006-0000900000-415b2e812e2d5a843936	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Muzanzagenin 20V, Positive-QTOF	splash10-056u-0235900000-645aed92a0c8ed3b3cb2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Muzanzagenin 40V, Positive-QTOF	splash10-01dl-7913000000-68afdd221406d0ee6947	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Muzanzagenin 10V, Negative-QTOF	splash10-0006-0000900000-32c7ad7f92157694a10a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Muzanzagenin 20V, Negative-QTOF	splash10-0006-0000900000-1c950eb787953028455e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Muzanzagenin 40V, Negative-QTOF	splash10-02vl-1524900000-e9dab432b552bf2f0ff7	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

FDB010541

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85284301

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 Muzanzagenin (HMDB0032601)

MOL for HMDB0032601 (Muzanzagenin)

3D MOL for HMDB0032601 (Muzanzagenin)

3D SDF for HMDB0032601 (Muzanzagenin)

3D-SDF for HMDB0032601 (Muzanzagenin)

PDB for HMDB0032601 (Muzanzagenin)

3D PDB for HMDB0032601 (Muzanzagenin)

SMILES for HMDB0032601 (Muzanzagenin)

INCHI for HMDB0032601 (Muzanzagenin)

Structure for HMDB0032601 (Muzanzagenin)

3D Structure for HMDB0032601 (Muzanzagenin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra