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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:04:22 UTC

Update Date

2022-03-07 02:54:44 UTC

HMDB ID

HMDB0036008

Secondary Accession Numbers

HMDB36008

Metabolite Identification

Common Name

Acetylursolic acid

Description

Acetylursolic acid, also known as acetylursolate, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a significant number of articles have been published on Acetylursolic acid.

Structure

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


  Mrv0541 05061308502D          

 36 40  0  0  0  0            999 V2000
    7.1144    4.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6855    3.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0304   -0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3578   -1.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2972   -1.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5420    1.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6854    0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0038    1.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9709    2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2565    1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8288    2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2565   -0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1131    0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8275    0.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9709   -0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8289    2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999    0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1144    0.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1144    3.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999    2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6841   -0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6854    1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5420   -0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2565    0.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1131   -0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999    2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8288    1.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8276   -0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5420    0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6854    0.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9710    0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1144    1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6842    0.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8288    0.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5433    1.7600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3986   -0.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 16 11  1  0  0  0  0
 18 17  1  0  0  0  0
 19  1  1  0  0  0  0
 19 11  1  0  0  0  0
 20  2  1  0  0  0  0
 20 19  1  0  0  0  0
 21  3  1  0  0  0  0
 22  9  2  0  0  0  0
 23 12  1  0  0  0  0
 24 10  1  0  0  0  0
 25 13  1  0  0  0  0
 26 20  1  0  0  0  0
 26 22  1  0  0  0  0
 28  4  1  0  0  0  0
 28  5  1  0  0  0  0
 28 23  1  0  0  0  0
 28 25  1  0  0  0  0
 29  6  1  0  0  0  0
 29 14  1  0  0  0  0
 29 23  1  0  0  0  0
 29 24  1  0  0  0  0
 30  7  1  0  0  0  0
 30 17  1  0  0  0  0
 30 22  1  0  0  0  0
 31  8  1  0  0  0  0
 31 15  1  0  0  0  0
 31 24  1  0  0  0  0
 31 30  1  0  0  0  0
 32 16  1  0  0  0  0
 32 18  1  0  0  0  0
 32 26  1  0  0  0  0
 32 27  1  0  0  0  0
 33 21  2  0  0  0  0
 34 27  2  0  0  0  0
 35 27  1  0  0  0  0
 36 21  1  0  0  0  0
 36 25  1  0  0  0  0
M  END

HMDB0036008
     RDKit          3D
Acetylursolic acid
 86 90  0  0  0  0  0  0  0  0999 V2000
   -6.3299    0.9501   -4.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1368    0.7552   -2.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1647    0.6465   -1.8062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9013    0.6798   -1.9329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7655    0.4913   -0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1325    1.6821    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6468    1.6184    0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1839    0.3444    0.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6911    0.4135    2.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7081   -0.7888    0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2100   -2.0612    0.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7058   -2.1515    0.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0074   -0.9465    1.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1261   -1.2299    2.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6854    0.2615    0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0323    1.5331    1.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3205    1.4887    0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9136    0.3474    0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1707    0.2363   -0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5791    1.3903   -1.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    1.6778   -2.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8043    0.9294   -2.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8743    1.9795   -2.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2626   -0.4283   -1.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3285   -0.7431   -0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2404   -0.0472    0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8770    1.1855    1.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0914    1.4214    1.0619 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0861    2.1453    1.7047 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8209   -0.8741    1.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   -1.2394    2.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4388   -0.9315    0.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7162   -2.0527   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1217   -0.8214   -0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9275   -1.5890    0.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2610   -1.6779   -1.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4125    1.3382   -4.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6429    0.0158   -4.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1497    1.6879   -4.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8083    0.4318   -0.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6784    2.0021    1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2884    2.5558   -0.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0843    1.7675   -0.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4690    2.4335    1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8726    0.8127    3.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4883    1.1881    2.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1620   -0.4932    2.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1334   -0.7018   -0.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5751   -2.9692    0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6101   -2.1759    1.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4672   -3.0852    1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4535   -2.1539   -0.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1316   -1.6871    3.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1334   -0.4108    3.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5397   -2.0881    3.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5488    0.2372   -0.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1838    1.6205    2.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4765    2.4263    0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7904    2.3599    0.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0602   -0.6100   -1.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7701    2.3251   -0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7330    1.2728   -3.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5237    1.0901   -1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1719    2.7320   -2.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4431    0.8295   -3.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5067    2.8764   -1.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1263    2.3243   -3.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8363    1.6166   -1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6858   -1.2245   -2.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3086   -0.5401   -2.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1904   -1.8543   -0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3260   -0.5266    0.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2677    3.1196    1.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2283   -0.4082    2.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4722   -1.8060    1.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0358   -0.7496    2.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3610   -2.3343    2.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8233   -2.2989   -0.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3931   -1.7777   -1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2801   -2.9884    0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2359   -0.9728    1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8956   -1.8360    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4756   -2.5500    1.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3040   -1.9630   -1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5347   -2.4828   -1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9927   -0.9701   -2.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
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 26 27  1  0
 27 28  2  0
 27 29  1  0
 26 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 10 34  1  0
 34 35  1  0
 34 36  1  0
 34  5  1  0
 15  8  1  0
 32 18  1  0
 32 13  1  0
 26 19  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  9 45  1  0
  9 46  1  0
  9 47  1  0
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 33 80  1  0
 35 81  1  0
 35 82  1  0
 35 83  1  0
 36 84  1  0
 36 85  1  0
 36 86  1  0
M  END


  Mrv0541 05061308502D          

 36 40  0  0  0  0            999 V2000
    7.1144    4.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6855    3.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0304   -0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3578   -1.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2972   -1.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5420    1.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6854    0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0038    1.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9709    2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2565    1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8288    2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2565   -0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1131    0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8275    0.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9709   -0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8289    2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999    0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1144    0.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1144    3.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999    2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6841   -0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6854    1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5420   -0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2565    0.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1131   -0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5420    0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6854    0.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9710    0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1144    1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6842    0.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8288    0.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5433    1.7600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3986   -0.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 16 11  1  0  0  0  0
 18 17  1  0  0  0  0
 19  1  1  0  0  0  0
 19 11  1  0  0  0  0
 20  2  1  0  0  0  0
 20 19  1  0  0  0  0
 21  3  1  0  0  0  0
 22  9  2  0  0  0  0
 23 12  1  0  0  0  0
 24 10  1  0  0  0  0
 25 13  1  0  0  0  0
 26 20  1  0  0  0  0
 26 22  1  0  0  0  0
 28  4  1  0  0  0  0
 28  5  1  0  0  0  0
 28 23  1  0  0  0  0
 28 25  1  0  0  0  0
 29  6  1  0  0  0  0
 29 14  1  0  0  0  0
 29 23  1  0  0  0  0
 29 24  1  0  0  0  0
 30  7  1  0  0  0  0
 30 17  1  0  0  0  0
 30 22  1  0  0  0  0
 31  8  1  0  0  0  0
 31 15  1  0  0  0  0
 31 24  1  0  0  0  0
 31 30  1  0  0  0  0
 32 16  1  0  0  0  0
 32 18  1  0  0  0  0
 32 26  1  0  0  0  0
 32 27  1  0  0  0  0
 33 21  2  0  0  0  0
 34 27  2  0  0  0  0
 35 27  1  0  0  0  0
 36 21  1  0  0  0  0
 36 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036008

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC(C)=O)C(C)(C)C5CCC34C)C2C1C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H50O4/c1-19-11-16-32(27(34)35)18-17-30(7)22(26(32)20(19)2)9-10-24-29(6)14-13-25(36-21(3)33)28(4,5)23(29)12-15-31(24,30)8/h9,19-20,23-26H,10-18H2,1-8H3,(H,34,35)

> <INCHI_KEY>
PHFUCJXOLZAQNH-UHFFFAOYSA-N

> <FORMULA>
C32H50O4

> <MOLECULAR_WEIGHT>
498.737

> <EXACT_MASS>
498.370910088

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
59.3274729037979

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-(acetyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
6.84

> <JCHEM_LOGP>
7.022930819999999

> <ALOGPS_LOGS>
-6.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.744125421943419

> <JCHEM_PKA_STRONGEST_BASIC>
-7.003778164407531

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
142.84949999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-(acetyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036008
     RDKit          3D
Acetylursolic acid
 86 90  0  0  0  0  0  0  0  0999 V2000
   -6.3299    0.9501   -4.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1368    0.7552   -2.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1647    0.6465   -1.8062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9013    0.6798   -1.9329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7655    0.4913   -0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1325    1.6821    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6468    1.6184    0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1839    0.3444    0.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6911    0.4135    2.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7081   -0.7888    0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2100   -2.0612    0.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7058   -2.1515    0.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0074   -0.9465    1.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1261   -1.2299    2.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6854    0.2615    0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0323    1.5331    1.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3205    1.4887    0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9136    0.3474    0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1707    0.2363   -0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5791    1.3903   -1.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    1.6778   -2.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8043    0.9294   -2.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8743    1.9795   -2.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2626   -0.4283   -1.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3285   -0.7431   -0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2404   -0.0472    0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8770    1.1855    1.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0914    1.4214    1.0619 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0861    2.1453    1.7047 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8209   -0.8741    1.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   -1.2394    2.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4388   -0.9315    0.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7162   -2.0527   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1217   -0.8214   -0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9275   -1.5890    0.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2610   -1.6779   -1.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4125    1.3382   -4.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6429    0.0158   -4.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1497    1.6879   -4.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8083    0.4318   -0.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6784    2.0021    1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2884    2.5558   -0.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0843    1.7675   -0.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4690    2.4335    1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8726    0.8127    3.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4883    1.1881    2.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1620   -0.4932    2.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1334   -0.7018   -0.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5751   -2.9692    0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6101   -2.1759    1.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4672   -3.0852    1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4535   -2.1539   -0.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1316   -1.6871    3.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1334   -0.4108    3.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5397   -2.0881    3.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5488    0.2372   -0.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1838    1.6205    2.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4765    2.4263    0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7904    2.3599    0.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0602   -0.6100   -1.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7701    2.3251   -0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7330    1.2728   -3.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5237    1.0901   -1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1719    2.7320   -2.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4431    0.8295   -3.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5067    2.8764   -1.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1263    2.3243   -3.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8363    1.6166   -1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6858   -1.2245   -2.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3086   -0.5401   -2.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1904   -1.8543   -0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3260   -0.5266    0.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2677    3.1196    1.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2283   -0.4082    2.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4722   -1.8060    1.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0358   -0.7496    2.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3610   -2.3343    2.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8233   -2.2989   -0.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3931   -1.7777   -1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2801   -2.9884    0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2359   -0.9728    1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8956   -1.8360    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4756   -2.5500    1.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3040   -1.9630   -1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5347   -2.4828   -1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9927   -0.9701   -2.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 26 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 10 34  1  0
 34 35  1  0
 34 36  1  0
 34  5  1  0
 15  8  1  0
 32 18  1  0
 32 13  1  0
 26 19  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  9 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 14 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 19 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 24 70  1  0
 25 71  1  0
 25 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 31 76  1  0
 31 77  1  0
 33 78  1  0
 33 79  1  0
 33 80  1  0
 35 81  1  0
 35 82  1  0
 35 83  1  0
 36 84  1  0
 36 85  1  0
 36 86  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      13.280   7.905   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.613   6.365   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.057  -1.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.268  -2.514   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.288  -2.514   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.612   2.515   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.613   0.205   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.340   2.418   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.279   4.055   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.945   3.285   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.614   5.595   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.945  -1.335   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.944   0.975   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.278   1.745   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.279  -0.565   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.614   4.055   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.946   0.975   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.280   1.745   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.280   6.365   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.946   5.595   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.277  -0.565   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.613   3.285   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.612  -0.565   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.945   1.745   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.944  -0.565   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.946   4.055   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.614   2.515   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.278  -1.335   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.612   0.975   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.613   1.745   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.279   0.975   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.280   3.285   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.277   0.975   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      14.614   0.975   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      15.947   3.285   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       2.611  -1.335   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4   28                                                            
CONECT    5   28                                                            
CONECT    6   29                                                            
CONECT    7   30                                                            
CONECT    8   31                                                            
CONECT    9   10   22                                                       
CONECT   10    9   24                                                       
CONECT   11   16   19                                                       
CONECT   12   15   23                                                       
CONECT   13   14   25                                                       
CONECT   14   13   29                                                       
CONECT   15   12   31                                                       
CONECT   16   11   32                                                       
CONECT   17   18   30                                                       
CONECT   18   17   32                                                       
CONECT   19    1   11   20                                                  
CONECT   20    2   19   26                                                  
CONECT   21    3   33   36                                                  
CONECT   22    9   26   30                                                  
CONECT   23   12   28   29                                                  
CONECT   24   10   29   31                                                  
CONECT   25   13   28   36                                                  
CONECT   26   20   22   32                                                  
CONECT   27   32   34   35                                                  
CONECT   28    4    5   23   25                                             
CONECT   29    6   14   23   24                                             
CONECT   30    7   17   22   31                                             
CONECT   31    8   15   24   30                                             
CONECT   32   16   18   26   27                                             
CONECT   33   21                                                            
CONECT   34   27                                                            
CONECT   35   27                                                            
CONECT   36   21   25                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

COMPND    HMDB0036008
HETATM    1  C1  UNL     1      -6.330   0.950  -4.003  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.137   0.755  -2.555  1.00  0.00           C  
HETATM    3  O1  UNL     1      -7.165   0.646  -1.806  1.00  0.00           O  
HETATM    4  O2  UNL     1      -4.901   0.680  -1.933  1.00  0.00           O  
HETATM    5  C3  UNL     1      -4.766   0.491  -0.534  1.00  0.00           C  
HETATM    6  C4  UNL     1      -4.132   1.682   0.087  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.647   1.618   0.279  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.184   0.344   0.986  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.691   0.414   2.360  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.708  -0.789   0.143  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.210  -2.061   0.768  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.706  -2.151   0.671  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.007  -0.946   1.324  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.126  -1.230   2.796  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.685   0.261   0.829  1.00  0.00           C  
HETATM   16  C14 UNL     1       0.032   1.533   1.226  1.00  0.00           C  
HETATM   17  C15 UNL     1       1.320   1.489   0.466  1.00  0.00           C  
HETATM   18  C16 UNL     1       1.914   0.347   0.325  1.00  0.00           C  
HETATM   19  C17 UNL     1       3.171   0.236  -0.409  1.00  0.00           C  
HETATM   20  C18 UNL     1       3.579   1.390  -1.235  1.00  0.00           C  
HETATM   21  C19 UNL     1       2.424   1.678  -2.213  1.00  0.00           C  
HETATM   22  C20 UNL     1       4.804   0.929  -2.037  1.00  0.00           C  
HETATM   23  C21 UNL     1       5.874   1.980  -2.108  1.00  0.00           C  
HETATM   24  C22 UNL     1       5.263  -0.428  -1.659  1.00  0.00           C  
HETATM   25  C23 UNL     1       5.328  -0.743  -0.219  1.00  0.00           C  
HETATM   26  C24 UNL     1       4.240  -0.047   0.614  1.00  0.00           C  
HETATM   27  C25 UNL     1       4.877   1.186   1.122  1.00  0.00           C  
HETATM   28  O3  UNL     1       6.091   1.421   1.062  1.00  0.00           O  
HETATM   29  O4  UNL     1       4.086   2.145   1.705  1.00  0.00           O  
HETATM   30  C26 UNL     1       3.821  -0.874   1.778  1.00  0.00           C  
HETATM   31  C27 UNL     1       2.425  -1.239   2.007  1.00  0.00           C  
HETATM   32  C28 UNL     1       1.439  -0.931   0.900  1.00  0.00           C  
HETATM   33  C29 UNL     1       1.716  -2.053  -0.129  1.00  0.00           C  
HETATM   34  C30 UNL     1      -4.122  -0.821  -0.202  1.00  0.00           C  
HETATM   35  C31 UNL     1      -4.927  -1.589   0.838  1.00  0.00           C  
HETATM   36  C32 UNL     1      -4.261  -1.678  -1.480  1.00  0.00           C  
HETATM   37  H1  UNL     1      -5.413   1.338  -4.487  1.00  0.00           H  
HETATM   38  H2  UNL     1      -6.643   0.016  -4.510  1.00  0.00           H  
HETATM   39  H3  UNL     1      -7.150   1.688  -4.164  1.00  0.00           H  
HETATM   40  H4  UNL     1      -5.808   0.432  -0.150  1.00  0.00           H  
HETATM   41  H5  UNL     1      -4.678   2.002   1.004  1.00  0.00           H  
HETATM   42  H6  UNL     1      -4.288   2.556  -0.619  1.00  0.00           H  
HETATM   43  H7  UNL     1      -2.084   1.768  -0.641  1.00  0.00           H  
HETATM   44  H8  UNL     1      -2.469   2.434   1.048  1.00  0.00           H  
HETATM   45  H9  UNL     1      -1.873   0.813   3.024  1.00  0.00           H  
HETATM   46  H10 UNL     1      -3.488   1.188   2.443  1.00  0.00           H  
HETATM   47  H11 UNL     1      -3.162  -0.493   2.773  1.00  0.00           H  
HETATM   48  H12 UNL     1      -2.133  -0.702  -0.834  1.00  0.00           H  
HETATM   49  H13 UNL     1      -2.575  -2.969   0.201  1.00  0.00           H  
HETATM   50  H14 UNL     1      -2.610  -2.176   1.771  1.00  0.00           H  
HETATM   51  H15 UNL     1      -0.467  -3.085   1.227  1.00  0.00           H  
HETATM   52  H16 UNL     1      -0.453  -2.154  -0.386  1.00  0.00           H  
HETATM   53  H17 UNL     1      -1.132  -1.687   3.060  1.00  0.00           H  
HETATM   54  H18 UNL     1       0.133  -0.411   3.460  1.00  0.00           H  
HETATM   55  H19 UNL     1       0.540  -2.088   3.030  1.00  0.00           H  
HETATM   56  H20 UNL     1      -0.549   0.237  -0.297  1.00  0.00           H  
HETATM   57  H21 UNL     1       0.184   1.620   2.311  1.00  0.00           H  
HETATM   58  H22 UNL     1      -0.477   2.426   0.878  1.00  0.00           H  
HETATM   59  H23 UNL     1       1.790   2.360   0.037  1.00  0.00           H  
HETATM   60  H24 UNL     1       3.060  -0.610  -1.152  1.00  0.00           H  
HETATM   61  H25 UNL     1       3.770   2.325  -0.702  1.00  0.00           H  
HETATM   62  H26 UNL     1       2.733   1.273  -3.224  1.00  0.00           H  
HETATM   63  H27 UNL     1       1.524   1.090  -1.956  1.00  0.00           H  
HETATM   64  H28 UNL     1       2.172   2.732  -2.280  1.00  0.00           H  
HETATM   65  H29 UNL     1       4.443   0.830  -3.107  1.00  0.00           H  
HETATM   66  H30 UNL     1       5.507   2.876  -1.542  1.00  0.00           H  
HETATM   67  H31 UNL     1       6.126   2.324  -3.109  1.00  0.00           H  
HETATM   68  H32 UNL     1       6.836   1.617  -1.648  1.00  0.00           H  
HETATM   69  H33 UNL     1       4.686  -1.224  -2.218  1.00  0.00           H  
HETATM   70  H34 UNL     1       6.309  -0.540  -2.075  1.00  0.00           H  
HETATM   71  H35 UNL     1       5.190  -1.854  -0.072  1.00  0.00           H  
HETATM   72  H36 UNL     1       6.326  -0.527   0.250  1.00  0.00           H  
HETATM   73  H37 UNL     1       4.268   3.120   1.507  1.00  0.00           H  
HETATM   74  H38 UNL     1       4.228  -0.408   2.730  1.00  0.00           H  
HETATM   75  H39 UNL     1       4.472  -1.806   1.726  1.00  0.00           H  
HETATM   76  H40 UNL     1       2.036  -0.750   2.934  1.00  0.00           H  
HETATM   77  H41 UNL     1       2.361  -2.334   2.213  1.00  0.00           H  
HETATM   78  H42 UNL     1       2.823  -2.299  -0.095  1.00  0.00           H  
HETATM   79  H43 UNL     1       1.393  -1.778  -1.131  1.00  0.00           H  
HETATM   80  H44 UNL     1       1.280  -2.988   0.276  1.00  0.00           H  
HETATM   81  H45 UNL     1      -5.236  -0.973   1.688  1.00  0.00           H  
HETATM   82  H46 UNL     1      -5.896  -1.836   0.305  1.00  0.00           H  
HETATM   83  H47 UNL     1      -4.476  -2.550   1.068  1.00  0.00           H  
HETATM   84  H48 UNL     1      -5.304  -1.963  -1.651  1.00  0.00           H  
HETATM   85  H49 UNL     1      -3.535  -2.483  -1.524  1.00  0.00           H  
HETATM   86  H50 UNL     1      -3.993  -0.970  -2.319  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   34   40
CONECT    6    7   41   42
CONECT    7    8   43   44
CONECT    8    9   10   15
CONECT    9   45   46   47
CONECT   10   11   34   48
CONECT   11   12   49   50
CONECT   12   13   51   52
CONECT   13   14   15   32
CONECT   14   53   54   55
CONECT   15   16   56
CONECT   16   17   57   58
CONECT   17   18   18   59
CONECT   18   19   32
CONECT   19   20   26   60
CONECT   20   21   22   61
CONECT   21   62   63   64
CONECT   22   23   24   65
CONECT   23   66   67   68
CONECT   24   25   69   70
CONECT   25   26   71   72
CONECT   26   27   30
CONECT   27   28   28   29
CONECT   29   73
CONECT   30   31   74   75
CONECT   31   32   76   77
CONECT   32   33
CONECT   33   78   79   80
CONECT   34   35   36
CONECT   35   81   82   83
CONECT   36   84   85   86
END

HMDB0036008
     RDKit          3D
Acetylursolic acid
 86 90  0  0  0  0  0  0  0  0999 V2000
   -6.3299    0.9501   -4.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1368    0.7552   -2.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1647    0.6465   -1.8062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9013    0.6798   -1.9329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7655    0.4913   -0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1325    1.6821    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6468    1.6184    0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1839    0.3444    0.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6911    0.4135    2.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7081   -0.7888    0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2100   -2.0612    0.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7058   -2.1515    0.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0074   -0.9465    1.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1261   -1.2299    2.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6854    0.2615    0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0323    1.5331    1.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3205    1.4887    0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9136    0.3474    0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1707    0.2363   -0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5791    1.3903   -1.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    1.6778   -2.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8043    0.9294   -2.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8743    1.9795   -2.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2626   -0.4283   -1.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3285   -0.7431   -0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2404   -0.0472    0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8770    1.1855    1.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0914    1.4214    1.0619 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0861    2.1453    1.7047 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8209   -0.8741    1.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   -1.2394    2.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4388   -0.9315    0.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7162   -2.0527   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1217   -0.8214   -0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9275   -1.5890    0.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2610   -1.6779   -1.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4125    1.3382   -4.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6429    0.0158   -4.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1497    1.6879   -4.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8083    0.4318   -0.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6784    2.0021    1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2884    2.5558   -0.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0843    1.7675   -0.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4690    2.4335    1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8726    0.8127    3.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4883    1.1881    2.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1620   -0.4932    2.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1334   -0.7018   -0.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5751   -2.9692    0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6101   -2.1759    1.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4672   -3.0852    1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4535   -2.1539   -0.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1316   -1.6871    3.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1334   -0.4108    3.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5397   -2.0881    3.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5488    0.2372   -0.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1838    1.6205    2.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4765    2.4263    0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7904    2.3599    0.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0602   -0.6100   -1.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7701    2.3251   -0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7330    1.2728   -3.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5237    1.0901   -1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1719    2.7320   -2.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4431    0.8295   -3.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5067    2.8764   -1.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1263    2.3243   -3.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8363    1.6166   -1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6858   -1.2245   -2.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3086   -0.5401   -2.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1904   -1.8543   -0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3260   -0.5266    0.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2677    3.1196    1.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2283   -0.4082    2.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4722   -1.8060    1.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0358   -0.7496    2.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3610   -2.3343    2.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8233   -2.2989   -0.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3931   -1.7777   -1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2801   -2.9884    0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2359   -0.9728    1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8956   -1.8360    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4756   -2.5500    1.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3040   -1.9630   -1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5347   -2.4828   -1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9927   -0.9701   -2.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 26 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 10 34  1  0
 34 35  1  0
 34 36  1  0
 34  5  1  0
 15  8  1  0
 32 18  1  0
 32 13  1  0
 26 19  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  9 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 14 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 19 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 24 70  1  0
 25 71  1  0
 25 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 31 76  1  0
 31 77  1  0
 33 78  1  0
 33 79  1  0
 33 80  1  0
 35 81  1  0
 35 82  1  0
 35 83  1  0
 36 84  1  0
 36 85  1  0
 36 86  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Acetylursolate	Generator
3-(Acetyloxy)-(3beta)-urs-12-en-28-Oic acid	HMDB
Acetyl ursolic acid	HMDB
Ursolic acid acetate	HMDB
Ursolic acid deriv.	HMDB
10-(Acetyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate	Generator

Chemical Formula

C₃₂H₅₀O₄

Average Molecular Weight

498.737

Monoisotopic Molecular Weight

498.370910088

IUPAC Name

10-(acetyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

10-(acetyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

CAS Registry Number

7372-30-7

SMILES

CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC(C)=O)C(C)(C)C5CCC34C)C2C1C)C(O)=O

InChI Identifier

InChI=1S/C32H50O4/c1-19-11-16-32(27(34)35)18-17-30(7)22(26(32)20(19)2)9-10-24-29(6)14-13-25(36-21(3)33)28(4,5)23(29)12-15-31(24,30)8/h9,19-20,23-26H,10-18H2,1-8H3,(H,34,35)

InChI Key

PHFUCJXOLZAQNH-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
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036008)

Source

Endogenous

Endogenous (HMDB: HMDB0036008)

Plant

Plant (HMDB: HMDB0036008)

Animal

Animal (HMDB: HMDB0036008)

Exogenous

Food

Food (HMDB: HMDB0036008)

Japanese persimmon (FooDB: FOOD00073)

Exogenous (HMDB: HMDB0036008)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0036008)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0036008)

Lipid metabolism pathway (HMDB: HMDB0036008)

Cellular process

Cell signaling (HMDB: HMDB0036008)

Biochemical process

Lipid transport (HMDB: HMDB0036008)

Role

Biological role

Energy source (HMDB: HMDB0036008)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036008)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	285 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	4.3e-05 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00016 g/L	ALOGPS
logP	6.84	ALOGPS
logP	7.02	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	4.74	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	142.85 m³·mol⁻¹	ChemAxon
Polarizability	59.33 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	213.409	31661259
DarkChem	[M-H]-	205.761	31661259
DeepCCS	[M-2H]-	252.936	30932474
DeepCCS	[M+Na]+	228.438	30932474
AllCCS	[M+H]+	223.9	32859911
AllCCS	[M+H-H2O]+	222.5	32859911
AllCCS	[M+NH4]+	225.3	32859911
AllCCS	[M+Na]+	225.6	32859911
AllCCS	[M-H]-	215.6	32859911
AllCCS	[M+Na-2H]-	218.1	32859911
AllCCS	[M+HCOO]-	221.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	9.99 minutes	32390414
Predicted by Siyang on May 30, 2022	26.7759 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.55 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3738.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	693.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	315.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	257.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	769.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1151.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1223.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	103.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2114.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	754.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2315.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	807.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	647.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	295.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	648.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Acetylursolic acid	CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC(C)=O)C(C)(C)C5CCC34C)C2C1C)C(O)=O	3647.3	Standard polar	33892256
Acetylursolic acid	CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC(C)=O)C(C)(C)C5CCC34C)C2C1C)C(O)=O	3618.1	Standard non polar	33892256
Acetylursolic acid	CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC(C)=O)C(C)(C)C5CCC34C)C2C1C)C(O)=O	3854.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Acetylursolic acid,1TMS,isomer #1	CC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4C(C)C(C)CCC4(C(=O)O[Si](C)(C)C)CCC23C)C1(C)C	3719.0	Semi standard non polar	33892256
Acetylursolic acid,1TBDMS,isomer #1	CC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4C(C)C(C)CCC4(C(=O)O[Si](C)(C)C(C)(C)C)CCC23C)C1(C)C	3953.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Acetylursolic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0159-2014900000-2f8f1c0bce1dc09f45a5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acetylursolic acid GC-MS (1 TMS) - 70eV, Positive	splash10-0a4l-3001490000-7a27f3d720b660e5cb29	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acetylursolic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acetylursolic acid 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 - Acetylursolic acid 10V, Positive-QTOF	splash10-053b-0000900000-0238004640e9686e9b32	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetylursolic acid 20V, Positive-QTOF	splash10-0f83-0002900000-a2815c6241ff28c11852	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetylursolic acid 40V, Positive-QTOF	splash10-06rx-3119700000-04d2d2e14b09882789e1	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetylursolic acid 10V, Negative-QTOF	splash10-0002-0000900000-a0266ef57f472874d969	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetylursolic acid 20V, Negative-QTOF	splash10-0a4i-1000900000-87969d80d69e24f64c80	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetylursolic acid 40V, Negative-QTOF	splash10-0a4r-4000900000-cc4794a36995a576ceba	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetylursolic acid 10V, Positive-QTOF	splash10-000j-0002900000-f89e245ec1790be0f057	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetylursolic acid 20V, Positive-QTOF	splash10-000l-0349500000-de94ada2aa83fcff934d	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetylursolic acid 40V, Positive-QTOF	splash10-0079-0952000000-d817ff1c53bf48e843cd	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetylursolic acid 10V, Negative-QTOF	splash10-0a4j-9000800000-e89bbe4b6dedfddb6335	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetylursolic acid 20V, Negative-QTOF	splash10-0a4i-9000100000-b819abc2fdb172e77b5a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetylursolic acid 40V, Negative-QTOF	splash10-052b-5000900000-0d228fc069e480e002e0	2021-09-25	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

FDB014823

KNApSAcK ID

C00029633

Chemspider ID

538083

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

619164

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1414801

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 Acetylursolic acid (HMDB0036008)

MOL for HMDB0036008 (Acetylursolic acid)

3D MOL for HMDB0036008 (Acetylursolic acid)

3D SDF for HMDB0036008 (Acetylursolic acid)

3D-SDF for HMDB0036008 (Acetylursolic acid)

PDB for HMDB0036008 (Acetylursolic acid)

3D PDB for HMDB0036008 (Acetylursolic acid)

SMILES for HMDB0036008 (Acetylursolic acid)

INCHI for HMDB0036008 (Acetylursolic acid)

Structure for HMDB0036008 (Acetylursolic acid)

3D Structure for HMDB0036008 (Acetylursolic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra