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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:11:53 UTC

Update Date

2022-03-07 02:55:08 UTC

HMDB ID

HMDB0036961

Secondary Accession Numbers

HMDB36961

Metabolite Identification

Common Name

(3beta,6alpha,19alpha)-3,6,19-Trihydroxy-12-ursen-28-oic acid

Description

(3beta,6alpha,19alpha)-3,6,19-Trihydroxy-12-ursen-28-oic acid, also known as (3β,6α,19α)-3,6,19-trihydroxy-12-ursen-28-Oate or 3β,6α,19α-trihydroxyurus-12-en-28-Oic acid, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on (3beta,6alpha,19alpha)-3,6,19-Trihydroxy-12-ursen-28-oic acid.

Structure

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


  Mrv1652309272006262D          

 38 42  0  0  0  0            999 V2000
 9999.9355 9999.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.6491 9998.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.7877 9999.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.5013 9999.7932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.7877 9998.5556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.074210002.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.3606 9999.3849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5116 9999.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2670 9996.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.3293 9996.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.3705 9997.3029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2240 9998.1358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.7987 9998.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.0842 9998.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.0842 9997.7174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.5097 9998.5424    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.9386 9997.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.3609 9998.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.0754 9998.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.935910000.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2215 9999.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2215 9998.9638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.9359 9998.5514    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.6504 9998.9638    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.6504 9999.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2229 9997.3021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.5110 9997.0059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5120 9997.7188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.7976 9997.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2211 9996.4772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.071510001.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.540410000.8937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.787710000.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.787710001.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.073210001.4465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.0750 9999.7995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.360510000.2093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.360510001.0342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 15 11  1  1  0  0  0
 13 16  1  0  0  0  0
 16  8  1  1  0  0  0
 22 16  1  0  0  0  0
 22 12  1  6  0  0  0
 17 23  1  0  0  0  0
 23  1  1  1  0  0  0
 24 18  1  0  0  0  0
 24  2  1  6  0  0  0
 28 27  1  6  0  0  0
 29 28  1  0  0  0  0
 28 26  1  0  0  0  0
 15 29  1  0  0  0  0
 29  9  1  0  0  0  0
 29 10  1  0  0  0  0
 16 28  1  0  0  0  0
 26 17  1  0  0  0  0
 26 30  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 38 37  1  0  0  0  0
 35 38  1  0  0  0  0
 36 37  1  0  0  0  0
 38 31  1  1  0  0  0
 38 32  1  6  0  0  0
 35  6  1  6  0  0  0
 37  7  1  1  0  0  0
 37 25  1  0  0  0  0
 19 36  1  0  0  0  0
 36  3  1  1  0  0  0
M  END

HMDB0036961
     RDKit          3D
(3beta,6alpha,19alpha)-3,6,19-Trihydroxy-12-ursen-28-oic acid
 83 87  0  0  0  0  0  0  0  0999 V2000
    5.7434    2.0904   -1.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1071    1.2633   -0.1324 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7958   -0.0694   -0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8717   -1.2399    0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7396   -0.9173    0.9891 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4292   -0.6991    2.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2698    0.3890    2.9325 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2160   -1.6735    2.8799 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7789   -1.9916    1.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5963   -2.1967    0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -0.9879    0.0583 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7395   -0.9750   -1.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5532    0.1459    0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8748    1.0241    1.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5642    1.0735    1.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2118    0.3759    0.4948 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6631    0.6394    0.4868 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2521    0.7110    1.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8176    2.0778   -0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6946    2.1369   -1.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0307    1.4420   -1.0465 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8187    2.1304   -0.1332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8348   -0.0132   -0.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7746   -0.3553    0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2809   -0.8238   -1.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3901   -0.2351   -0.4458 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9900   -1.6831   -0.2315 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5689   -2.5134   -1.1987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5142   -1.7150   -0.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6631   -0.9986    0.4744 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7645   -1.7524    1.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    0.3504    0.5906 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6327    1.0029   -0.5565 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0871    2.3926   -0.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9133    0.3111   -1.7040 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8073    3.1502   -0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2499    1.8907   -2.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8044    1.7383   -1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1811    1.8048    0.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5703   -0.0419    0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3413   -0.2496   -1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4954   -2.0191    0.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5704   -1.7549   -0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0835   -1.9716    3.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256   -2.0072    2.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3709   -2.9609    1.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0115   -3.0168    0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908   -2.7548   -0.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791   -1.9918   -1.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6951   -1.0603   -1.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2217   -0.1379   -1.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4474    1.8696    1.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7033    0.4708    2.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9269    2.0701    1.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8085    0.8615   -0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5598    1.1571    2.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6733   -0.2121    2.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1091    1.4576    1.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8474    2.5281   -0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2532    2.7646    0.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9624    3.2263   -1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2218    1.8440   -2.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5664    1.5618   -2.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7822    2.0456   -0.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1019    0.4976    1.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7316   -0.6907   -0.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4603   -1.2374    1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7420   -1.7822   -1.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1242   -0.2439   -2.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5137   -0.9019   -2.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9333   -0.0271   -1.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2718   -2.0940    0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0193   -2.6514   -1.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2610   -2.7792   -0.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4870   -1.1455   -1.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0746   -1.5795    2.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9164   -2.8316    1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6698   -1.5215    2.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3138    1.0799    1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8030    3.0382   -1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1514    2.3242   -1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8612    2.8611    0.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5762    0.7064   -2.5368 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  1
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  1
 13 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  6
 33  2  1  0
 32  5  1  0
 30 11  1  0
 30 16  1  0
 26 17  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  1
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 12 49  1  0
 12 50  1  0
 12 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  6
 18 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  6
 22 64  1  0
 24 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  0
 25 69  1  0
 25 70  1  0
 26 71  1  6
 27 72  1  1
 28 73  1  0
 29 74  1  0
 29 75  1  0
 31 76  1  0
 31 77  1  0
 31 78  1  0
 32 79  1  1
 34 80  1  0
 34 81  1  0
 34 82  1  0
 35 83  1  0
M  END


  Mrv1652309272006262D          

 38 42  0  0  0  0            999 V2000
 9999.9355 9999.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.6491 9998.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.7877 9999.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.5013 9999.7932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.7877 9998.5556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.074210002.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.3606 9999.3849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5116 9999.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2670 9996.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.3293 9996.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.3705 9997.3029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2240 9998.1358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.7987 9998.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.0842 9998.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.0842 9997.7174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.5097 9998.5424    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.9386 9997.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.3609 9998.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.0754 9998.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.935910000.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2215 9999.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2215 9998.9638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.9359 9998.5514    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.6504 9998.9638    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.6504 9999.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2229 9997.3021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.5110 9997.0059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5120 9997.7188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.7976 9997.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2211 9996.4772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.071510001.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.540410000.8937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.787710000.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.787710001.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.073210001.4465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.0750 9999.7995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.360510000.2093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.360510001.0342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 15 11  1  1  0  0  0
 13 16  1  0  0  0  0
 16  8  1  1  0  0  0
 22 16  1  0  0  0  0
 22 12  1  6  0  0  0
 17 23  1  0  0  0  0
 23  1  1  1  0  0  0
 24 18  1  0  0  0  0
 24  2  1  6  0  0  0
 28 27  1  6  0  0  0
 29 28  1  0  0  0  0
 28 26  1  0  0  0  0
 15 29  1  0  0  0  0
 29  9  1  0  0  0  0
 29 10  1  0  0  0  0
 16 28  1  0  0  0  0
 26 17  1  0  0  0  0
 26 30  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 38 37  1  0  0  0  0
 35 38  1  0  0  0  0
 36 37  1  0  0  0  0
 38 31  1  1  0  0  0
 38 32  1  6  0  0  0
 35  6  1  6  0  0  0
 37  7  1  1  0  0  0
 37 25  1  0  0  0  0
 19 36  1  0  0  0  0
 36  3  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0036961

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]12CC=C3[C@]4([H])[C@](C)(O)[C@H](C)CC[C@@]4(CC[C@@]3(C)[C@]1(C)C[C@H](O)[C@@]1([H])C(C)(C)[C@@H](O)CC[C@]21C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-20-26(4)12-11-21(32)25(2,3)23(26)19(31)16-28(20,27)6/h8,17,19-23,31-32,35H,9-16H2,1-7H3,(H,33,34)/t17-,19+,20-,21+,22-,23+,26-,27-,28-,29-,30+/m1/s1

> <INCHI_KEY>
JPGOJQJBPLCRQP-RLLACWQESA-N

> <FORMULA>
C30H48O5

> <MOLECULAR_WEIGHT>
488.709

> <EXACT_MASS>
488.350174646

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
56.37989640085062

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4aS,6aS,6bR,8S,8aR,10S,12aR,12bR,14bS)-1,8,10-trihydroxy-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>
4.61

> <JCHEM_LOGP>
4.035787117666667

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.1858588072784

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.551820479103921

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8456885195824437

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
136.89559999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.54e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4aS,6aS,6bR,8S,8aR,10S,12aR,12bR,14bS)-1,8,10-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036961
     RDKit          3D
(3beta,6alpha,19alpha)-3,6,19-Trihydroxy-12-ursen-28-oic acid
 83 87  0  0  0  0  0  0  0  0999 V2000
    5.7434    2.0904   -1.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1071    1.2633   -0.1324 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7958   -0.0694   -0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8717   -1.2399    0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7396   -0.9173    0.9891 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4292   -0.6991    2.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2698    0.3890    2.9325 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2160   -1.6735    2.8799 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7789   -1.9916    1.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5963   -2.1967    0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -0.9879    0.0583 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7395   -0.9750   -1.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5532    0.1459    0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8748    1.0241    1.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5642    1.0735    1.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2118    0.3759    0.4948 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6631    0.6394    0.4868 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2521    0.7110    1.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8176    2.0778   -0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6946    2.1369   -1.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0307    1.4420   -1.0465 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8187    2.1304   -0.1332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8348   -0.0132   -0.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7746   -0.3553    0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2809   -0.8238   -1.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3901   -0.2351   -0.4458 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9900   -1.6831   -0.2315 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5689   -2.5134   -1.1987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5142   -1.7150   -0.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6631   -0.9986    0.4744 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7645   -1.7524    1.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    0.3504    0.5906 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6327    1.0029   -0.5565 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0871    2.3926   -0.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9133    0.3111   -1.7040 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8073    3.1502   -0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2499    1.8907   -2.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8044    1.7383   -1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1811    1.8048    0.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5703   -0.0419    0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3413   -0.2496   -1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4954   -2.0191    0.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5704   -1.7549   -0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0835   -1.9716    3.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256   -2.0072    2.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3709   -2.9609    1.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0115   -3.0168    0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908   -2.7548   -0.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791   -1.9918   -1.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6951   -1.0603   -1.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2217   -0.1379   -1.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4474    1.8696    1.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7033    0.4708    2.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9269    2.0701    1.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8085    0.8615   -0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5598    1.1571    2.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6733   -0.2121    2.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1091    1.4576    1.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8474    2.5281   -0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2532    2.7646    0.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9624    3.2263   -1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2218    1.8440   -2.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5664    1.5618   -2.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7822    2.0456   -0.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1019    0.4976    1.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7316   -0.6907   -0.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4603   -1.2374    1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7420   -1.7822   -1.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1242   -0.2439   -2.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5137   -0.9019   -2.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9333   -0.0271   -1.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2718   -2.0940    0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0193   -2.6514   -1.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2610   -2.7792   -0.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4870   -1.1455   -1.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0746   -1.5795    2.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9164   -2.8316    1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6698   -1.5215    2.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3138    1.0799    1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8030    3.0382   -1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1514    2.3242   -1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8612    2.8611    0.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5762    0.7064   -2.5368 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  1
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  1
 13 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  6
 33  2  1  0
 32  5  1  0
 30 11  1  0
 30 16  1  0
 26 17  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  1
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 12 49  1  0
 12 50  1  0
 12 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  6
 18 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  6
 22 64  1  0
 24 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  0
 25 69  1  0
 25 70  1  0
 26 71  1  6
 27 72  1  1
 28 73  1  0
 29 74  1  0
 29 75  1  0
 31 76  1  0
 31 77  1  0
 31 78  1  0
 32 79  1  1
 34 80  1  0
 34 81  1  0
 34 82  1  0
 35 83  1  0
M  END

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    8666.5468665.492   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8667.8788663.187   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8671.8708665.511   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    8673.2038666.281   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0    8671.8708663.970   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0    8670.5388670.923   0.000  0.00  0.00           C+0
HETATM    7  H   UNK     0    8669.2068665.518   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0    8663.8888665.492   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8661.5658660.444   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8663.5488660.444   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0    8659.8928661.632   0.000  0.00  0.00           O+0
HETATM   12  H   UNK     0    8665.2188663.187   0.000  0.00  0.00           H+0
HETATM   13  C   UNK     0    8662.5588664.716   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8661.2248663.946   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8661.2248662.406   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8663.8858663.946   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8666.5528662.406   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8669.2078663.967   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8670.5418664.737   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8666.5478667.042   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8665.2138666.272   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8665.2138664.732   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8666.5478663.963   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8667.8818664.732   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8667.8818666.272   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8665.2168661.631   0.000  0.00  0.00           C+0
HETATM   27  H   UNK     0    8663.8878661.078   0.000  0.00  0.00           H+0
HETATM   28  C   UNK     0    8663.8898662.408   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8662.5558661.638   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0    8665.2138660.091   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0    8668.6678670.052   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0    8667.6758668.335   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0    8671.8708667.057   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0    8671.8708668.597   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0    8670.5378669.367   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0    8670.5408666.292   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0    8669.2068667.057   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0    8669.2068668.597   0.000  0.00  0.00           C+0
CONECT    1   23                                                            
CONECT    2   24                                                            
CONECT    3    4    5   36                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6   35                                                            
CONECT    7   37                                                            
CONECT    8   16                                                            
CONECT    9   29                                                            
CONECT   10   29                                                            
CONECT   11   15                                                            
CONECT   12   22                                                            
CONECT   13   14   16                                                       
CONECT   14   13   15                                                       
CONECT   15   14   11   29                                                  
CONECT   16   13    8   22   28                                             
CONECT   17   23   26                                                       
CONECT   18   19   24                                                       
CONECT   19   18   36                                                       
CONECT   20   21   25                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   16   12                                             
CONECT   23   22   24   17    1                                             
CONECT   24   23   25   18    2                                             
CONECT   25   20   24   37                                                  
CONECT   26   28   17   30                                                  
CONECT   27   28                                                            
CONECT   28   27   29   26   16                                             
CONECT   29   28   15    9   10                                             
CONECT   30   26                                                            
CONECT   31   38                                                            
CONECT   32   38                                                            
CONECT   33   34   36                                                       
CONECT   34   33   35                                                       
CONECT   35   34   38    6                                                  
CONECT   36   33   37   19    3                                             
CONECT   37   38   36    7   25                                             
CONECT   38   37   35   31   32                                             
MASTER        0    0    0    0    0    0    0    0   38    0   84    0
END

COMPND    HMDB0036961
HETATM    1  C1  UNL     1       5.743   2.090  -1.258  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.107   1.263  -0.132  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.796  -0.069  -0.144  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.872  -1.240   0.054  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.740  -0.917   0.989  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.429  -0.699   2.329  1.00  0.00           C  
HETATM    7  O1  UNL     1       4.270   0.389   2.933  1.00  0.00           O  
HETATM    8  O2  UNL     1       5.216  -1.674   2.880  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.779  -1.992   1.267  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.596  -2.197   0.396  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.800  -0.988   0.058  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.740  -0.975  -1.460  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.553   0.146   0.663  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.875   1.024   1.360  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.564   1.073   1.659  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.212   0.376   0.495  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.663   0.639   0.487  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.252   0.711   1.883  1.00  0.00           C  
HETATM   19  C17 UNL     1      -2.818   2.078  -0.055  1.00  0.00           C  
HETATM   20  C18 UNL     1      -3.695   2.137  -1.263  1.00  0.00           C  
HETATM   21  C19 UNL     1      -5.031   1.442  -1.047  1.00  0.00           C  
HETATM   22  O3  UNL     1      -5.819   2.130  -0.133  1.00  0.00           O  
HETATM   23  C20 UNL     1      -4.835  -0.013  -0.672  1.00  0.00           C  
HETATM   24  C21 UNL     1      -5.775  -0.355   0.412  1.00  0.00           C  
HETATM   25  C22 UNL     1      -5.281  -0.824  -1.896  1.00  0.00           C  
HETATM   26  C23 UNL     1      -3.390  -0.235  -0.446  1.00  0.00           C  
HETATM   27  C24 UNL     1      -2.990  -1.683  -0.232  1.00  0.00           C  
HETATM   28  O4  UNL     1      -3.569  -2.513  -1.199  1.00  0.00           O  
HETATM   29  C25 UNL     1      -1.514  -1.715  -0.549  1.00  0.00           C  
HETATM   30  C26 UNL     1      -0.663  -0.999   0.474  1.00  0.00           C  
HETATM   31  C27 UNL     1      -0.764  -1.752   1.759  1.00  0.00           C  
HETATM   32  C28 UNL     1       3.006   0.350   0.591  1.00  0.00           C  
HETATM   33  C29 UNL     1       3.633   1.003  -0.557  1.00  0.00           C  
HETATM   34  C30 UNL     1       3.087   2.393  -0.815  1.00  0.00           C  
HETATM   35  O5  UNL     1       3.913   0.311  -1.704  1.00  0.00           O  
HETATM   36  H1  UNL     1       5.807   3.150  -0.988  1.00  0.00           H  
HETATM   37  H2  UNL     1       5.250   1.891  -2.229  1.00  0.00           H  
HETATM   38  H3  UNL     1       6.804   1.738  -1.401  1.00  0.00           H  
HETATM   39  H4  UNL     1       5.181   1.805   0.800  1.00  0.00           H  
HETATM   40  H5  UNL     1       6.570  -0.042   0.653  1.00  0.00           H  
HETATM   41  H6  UNL     1       6.341  -0.250  -1.098  1.00  0.00           H  
HETATM   42  H7  UNL     1       5.495  -2.019   0.592  1.00  0.00           H  
HETATM   43  H8  UNL     1       4.570  -1.755  -0.878  1.00  0.00           H  
HETATM   44  H9  UNL     1       5.084  -1.972   3.850  1.00  0.00           H  
HETATM   45  H10 UNL     1       2.426  -2.007   2.349  1.00  0.00           H  
HETATM   46  H11 UNL     1       3.371  -2.961   1.225  1.00  0.00           H  
HETATM   47  H12 UNL     1       1.011  -3.017   0.880  1.00  0.00           H  
HETATM   48  H13 UNL     1       1.991  -2.755  -0.516  1.00  0.00           H  
HETATM   49  H14 UNL     1       0.279  -1.992  -1.698  1.00  0.00           H  
HETATM   50  H15 UNL     1       1.695  -1.060  -1.975  1.00  0.00           H  
HETATM   51  H16 UNL     1       0.222  -0.138  -1.897  1.00  0.00           H  
HETATM   52  H17 UNL     1       1.447   1.870   1.801  1.00  0.00           H  
HETATM   53  H18 UNL     1      -0.703   0.471   2.606  1.00  0.00           H  
HETATM   54  H19 UNL     1      -0.927   2.070   1.850  1.00  0.00           H  
HETATM   55  H20 UNL     1      -0.809   0.862  -0.450  1.00  0.00           H  
HETATM   56  H21 UNL     1      -2.560   1.157   2.621  1.00  0.00           H  
HETATM   57  H22 UNL     1      -3.673  -0.212   2.257  1.00  0.00           H  
HETATM   58  H23 UNL     1      -4.109   1.458   1.903  1.00  0.00           H  
HETATM   59  H24 UNL     1      -1.847   2.528  -0.330  1.00  0.00           H  
HETATM   60  H25 UNL     1      -3.253   2.765   0.698  1.00  0.00           H  
HETATM   61  H26 UNL     1      -3.962   3.226  -1.390  1.00  0.00           H  
HETATM   62  H27 UNL     1      -3.222   1.844  -2.209  1.00  0.00           H  
HETATM   63  H28 UNL     1      -5.566   1.562  -2.035  1.00  0.00           H  
HETATM   64  H29 UNL     1      -6.782   2.046  -0.311  1.00  0.00           H  
HETATM   65  H30 UNL     1      -6.102   0.498   1.052  1.00  0.00           H  
HETATM   66  H31 UNL     1      -6.732  -0.691  -0.051  1.00  0.00           H  
HETATM   67  H32 UNL     1      -5.460  -1.237   1.037  1.00  0.00           H  
HETATM   68  H33 UNL     1      -5.742  -1.782  -1.581  1.00  0.00           H  
HETATM   69  H34 UNL     1      -6.124  -0.244  -2.330  1.00  0.00           H  
HETATM   70  H35 UNL     1      -4.514  -0.902  -2.660  1.00  0.00           H  
HETATM   71  H36 UNL     1      -2.933  -0.027  -1.456  1.00  0.00           H  
HETATM   72  H37 UNL     1      -3.272  -2.094   0.723  1.00  0.00           H  
HETATM   73  H38 UNL     1      -3.019  -2.651  -1.985  1.00  0.00           H  
HETATM   74  H39 UNL     1      -1.261  -2.779  -0.661  1.00  0.00           H  
HETATM   75  H40 UNL     1      -1.487  -1.146  -1.530  1.00  0.00           H  
HETATM   76  H41 UNL     1       0.075  -1.579   2.449  1.00  0.00           H  
HETATM   77  H42 UNL     1      -0.916  -2.832   1.509  1.00  0.00           H  
HETATM   78  H43 UNL     1      -1.670  -1.522   2.357  1.00  0.00           H  
HETATM   79  H44 UNL     1       3.314   1.080   1.416  1.00  0.00           H  
HETATM   80  H45 UNL     1       3.803   3.038  -1.364  1.00  0.00           H  
HETATM   81  H46 UNL     1       2.151   2.324  -1.425  1.00  0.00           H  
HETATM   82  H47 UNL     1       2.861   2.861   0.142  1.00  0.00           H  
HETATM   83  H48 UNL     1       3.576   0.706  -2.537  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3   33   39
CONECT    3    4   40   41
CONECT    4    5   42   43
CONECT    5    6    9   32
CONECT    6    7    7    8
CONECT    8   44
CONECT    9   10   45   46
CONECT   10   11   47   48
CONECT   11   12   13   30
CONECT   12   49   50   51
CONECT   13   14   14   32
CONECT   14   15   52
CONECT   15   16   53   54
CONECT   16   17   30   55
CONECT   17   18   19   26
CONECT   18   56   57   58
CONECT   19   20   59   60
CONECT   20   21   61   62
CONECT   21   22   23   63
CONECT   22   64
CONECT   23   24   25   26
CONECT   24   65   66   67
CONECT   25   68   69   70
CONECT   26   27   71
CONECT   27   28   29   72
CONECT   28   73
CONECT   29   30   74   75
CONECT   30   31
CONECT   31   76   77   78
CONECT   32   33   79
CONECT   33   34   35
CONECT   34   80   81   82
CONECT   35   83
END

HMDB0036961
     RDKit          3D
(3beta,6alpha,19alpha)-3,6,19-Trihydroxy-12-ursen-28-oic acid
 83 87  0  0  0  0  0  0  0  0999 V2000
    5.7434    2.0904   -1.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1071    1.2633   -0.1324 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7958   -0.0694   -0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8717   -1.2399    0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7396   -0.9173    0.9891 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4292   -0.6991    2.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2698    0.3890    2.9325 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2160   -1.6735    2.8799 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7789   -1.9916    1.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5963   -2.1967    0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -0.9879    0.0583 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7395   -0.9750   -1.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5532    0.1459    0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8748    1.0241    1.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5642    1.0735    1.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2118    0.3759    0.4948 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6631    0.6394    0.4868 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2521    0.7110    1.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8176    2.0778   -0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6946    2.1369   -1.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0307    1.4420   -1.0465 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8187    2.1304   -0.1332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8348   -0.0132   -0.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7746   -0.3553    0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2809   -0.8238   -1.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3901   -0.2351   -0.4458 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9900   -1.6831   -0.2315 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5689   -2.5134   -1.1987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5142   -1.7150   -0.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6631   -0.9986    0.4744 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7645   -1.7524    1.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    0.3504    0.5906 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6327    1.0029   -0.5565 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0871    2.3926   -0.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9133    0.3111   -1.7040 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8073    3.1502   -0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2499    1.8907   -2.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8044    1.7383   -1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1811    1.8048    0.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5703   -0.0419    0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3413   -0.2496   -1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4954   -2.0191    0.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5704   -1.7549   -0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0835   -1.9716    3.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256   -2.0072    2.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3709   -2.9609    1.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0115   -3.0168    0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908   -2.7548   -0.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791   -1.9918   -1.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6951   -1.0603   -1.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2217   -0.1379   -1.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4474    1.8696    1.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7033    0.4708    2.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9269    2.0701    1.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8085    0.8615   -0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5598    1.1571    2.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6733   -0.2121    2.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1091    1.4576    1.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8474    2.5281   -0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2532    2.7646    0.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9624    3.2263   -1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2218    1.8440   -2.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5664    1.5618   -2.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7822    2.0456   -0.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1019    0.4976    1.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7316   -0.6907   -0.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4603   -1.2374    1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7420   -1.7822   -1.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1242   -0.2439   -2.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5137   -0.9019   -2.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9333   -0.0271   -1.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2718   -2.0940    0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0193   -2.6514   -1.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2610   -2.7792   -0.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4870   -1.1455   -1.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0746   -1.5795    2.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9164   -2.8316    1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6698   -1.5215    2.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3138    1.0799    1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8030    3.0382   -1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1514    2.3242   -1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8612    2.8611    0.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5762    0.7064   -2.5368 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  1
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  1
 13 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  6
 33  2  1  0
 32  5  1  0
 30 11  1  0
 30 16  1  0
 26 17  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  1
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 12 49  1  0
 12 50  1  0
 12 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  6
 18 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  6
 22 64  1  0
 24 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  0
 25 69  1  0
 25 70  1  0
 26 71  1  6
 27 72  1  1
 28 73  1  0
 29 74  1  0
 29 75  1  0
 31 76  1  0
 31 77  1  0
 31 78  1  0
 32 79  1  1
 34 80  1  0
 34 81  1  0
 34 82  1  0
 35 83  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3b,6a,19a)-3,6,19-Trihydroxy-12-ursen-28-Oate	Generator
(3b,6a,19a)-3,6,19-Trihydroxy-12-ursen-28-Oic acid	Generator
(3beta,6alpha,19alpha)-3,6,19-Trihydroxy-12-ursen-28-Oate	Generator
(3Β,6α,19α)-3,6,19-trihydroxy-12-ursen-28-Oate	Generator
(3Β,6α,19α)-3,6,19-trihydroxy-12-ursen-28-Oic acid	Generator
(3beta,6alpha)-3,6,19-Trihydroxyurs-12-en-28-Oic acid	HMDB
(3Β,6α)-3,6,19-trihydroxyurs-12-en-28-Oic acid	HMDB
3beta,6alpha,19alpha-Trihydroxyurus-12-en-28-Oic acid	HMDB
3Β,6α,19α-trihydroxyurus-12-en-28-Oic acid	HMDB

Chemical Formula

C₃₀H₄₈O₅

Average Molecular Weight

488.709

Monoisotopic Molecular Weight

488.350174646

IUPAC Name

(1R,2R,4aS,6aS,6bR,8S,8aR,10S,12aR,12bR,14bS)-1,8,10-trihydroxy-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

(1R,2R,4aS,6aS,6bR,8S,8aR,10S,12aR,12bR,14bS)-1,8,10-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

CAS Registry Number

130289-31-5

SMILES

[H][C@]12CC=C3[C@]4([H])[C@](C)(O)[C@H](C)CC[C@@]4(CC[C@@]3(C)[C@]1(C)C[C@H](O)[C@@]1([H])C(C)(C)[C@@H](O)CC[C@]21C)C(O)=O

InChI Identifier

InChI=1S/C30H48O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-20-26(4)12-11-21(32)25(2,3)23(26)19(31)16-28(20,27)6/h8,17,19-23,31-32,35H,9-16H2,1-7H3,(H,33,34)/t17-,19+,20-,21+,22-,23+,26-,27-,28-,29-,30+/m1/s1

InChI Key

JPGOJQJBPLCRQP-RLLACWQESA-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
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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: HMDB0036961)

Source

Endogenous

Endogenous (HMDB: HMDB0036961)

Plant

Plant (HMDB: HMDB0036961)

Animal

Animal (HMDB: HMDB0036961)

Exogenous

Food

Food (HMDB: HMDB0036961)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0036961)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0036961)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0036961)

Lipid metabolism pathway (HMDB: HMDB0036961)

Cellular process

Cell signaling (HMDB: HMDB0036961)

Biochemical process

Lipid transport (HMDB: HMDB0036961)

Role

Biological role

Energy source (HMDB: HMDB0036961)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036961)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	270 °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	0.0085 g/L	ALOGPS
logP	4.61	ALOGPS
logP	4.04	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	4.55	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	136.9 m³·mol⁻¹	ChemAxon
Polarizability	56.38 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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
DeepCCS	[M-2H]-	254.67	30932474
DeepCCS	[M+Na]+	228.787	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(3beta,6alpha,19alpha)-3,6,19-Trihydroxy-12-ursen-28-oic acid	[H][C@]12CC=C3[C@]4([H])[C@](C)(O)[C@H](C)CC[C@@]4(CC[C@@]3(C)[C@]1(C)C[C@H](O)[C@@]1([H])C(C)(C)[C@@H](O)CC[C@]21C)C(O)=O	3418.7	Standard polar	33892256
(3beta,6alpha,19alpha)-3,6,19-Trihydroxy-12-ursen-28-oic acid	[H][C@]12CC=C3[C@]4([H])[C@](C)(O)[C@H](C)CC[C@@]4(CC[C@@]3(C)[C@]1(C)C[C@H](O)[C@@]1([H])C(C)(C)[C@@H](O)CC[C@]21C)C(O)=O	3867.4	Standard non polar	33892256
(3beta,6alpha,19alpha)-3,6,19-Trihydroxy-12-ursen-28-oic acid	[H][C@]12CC=C3[C@]4([H])[C@](C)(O)[C@H](C)CC[C@@]4(CC[C@@]3(C)[C@]1(C)C[C@H](O)[C@@]1([H])C(C)(C)[C@@H](O)CC[C@]21C)C(O)=O	4107.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(3beta,6alpha,19alpha)-3,6,19-Trihydroxy-12-ursen-28-oic acid,1TMS,isomer #1	C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5[C@@H](O)C[C@]43C)[C@@H]2[C@]1(C)O[Si](C)(C)C	4001.8	Semi standard non polar	33892256
(3beta,6alpha,19alpha)-3,6,19-Trihydroxy-12-ursen-28-oic acid,1TMS,isomer #2	C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5[C@@H](O[Si](C)(C)C)C[C@]43C)[C@@H]2[C@]1(C)O	3964.9	Semi standard non polar	33892256
(3beta,6alpha,19alpha)-3,6,19-Trihydroxy-12-ursen-28-oic acid,1TMS,isomer #3	C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[Si](C)(C)C)C(C)(C)[C@@H]5[C@@H](O)C[C@]43C)[C@@H]2[C@]1(C)O	4006.7	Semi standard non polar	33892256
(3beta,6alpha,19alpha)-3,6,19-Trihydroxy-12-ursen-28-oic acid,1TMS,isomer #4	C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5[C@@H](O)C[C@]43C)[C@@H]2[C@]1(C)O	3922.5	Semi standard non polar	33892256
(3beta,6alpha,19alpha)-3,6,19-Trihydroxy-12-ursen-28-oic acid,2TMS,isomer #1	C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5[C@@H](O)C[C@]43C)[C@@H]2[C@]1(C)O[Si](C)(C)C	3866.1	Semi standard non polar	33892256
(3beta,6alpha,19alpha)-3,6,19-Trihydroxy-12-ursen-28-oic acid,2TMS,isomer #2	C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[Si](C)(C)C)C(C)(C)[C@@H]5[C@@H](O)C[C@]43C)[C@@H]2[C@]1(C)O[Si](C)(C)C	3898.6	Semi standard non polar	33892256
(3beta,6alpha,19alpha)-3,6,19-Trihydroxy-12-ursen-28-oic acid,2TMS,isomer #3	C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5[C@@H](O[Si](C)(C)C)C[C@]43C)[C@@H]2[C@]1(C)O[Si](C)(C)C	3836.5	Semi standard non polar	33892256
(3beta,6alpha,19alpha)-3,6,19-Trihydroxy-12-ursen-28-oic acid,2TMS,isomer #4	C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5[C@@H](O[Si](C)(C)C)C[C@]43C)[C@@H]2[C@]1(C)O	3810.3	Semi standard non polar	33892256
(3beta,6alpha,19alpha)-3,6,19-Trihydroxy-12-ursen-28-oic acid,2TMS,isomer #5	C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[Si](C)(C)C)C(C)(C)[C@@H]5[C@@H](O[Si](C)(C)C)C[C@]43C)[C@@H]2[C@]1(C)O	3900.4	Semi standard non polar	33892256
(3beta,6alpha,19alpha)-3,6,19-Trihydroxy-12-ursen-28-oic acid,2TMS,isomer #6	C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[Si](C)(C)C)C(C)(C)[C@@H]5[C@@H](O)C[C@]43C)[C@@H]2[C@]1(C)O	3871.9	Semi standard non polar	33892256
(3beta,6alpha,19alpha)-3,6,19-Trihydroxy-12-ursen-28-oic acid,3TMS,isomer #1	C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[Si](C)(C)C)C(C)(C)[C@@H]5[C@@H](O)C[C@]43C)[C@@H]2[C@]1(C)O[Si](C)(C)C	3815.0	Semi standard non polar	33892256
(3beta,6alpha,19alpha)-3,6,19-Trihydroxy-12-ursen-28-oic acid,3TMS,isomer #2	C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5[C@@H](O[Si](C)(C)C)C[C@]43C)[C@@H]2[C@]1(C)O[Si](C)(C)C	3755.4	Semi standard non polar	33892256
(3beta,6alpha,19alpha)-3,6,19-Trihydroxy-12-ursen-28-oic acid,3TMS,isomer #3	C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[Si](C)(C)C)C(C)(C)[C@@H]5[C@@H](O[Si](C)(C)C)C[C@]43C)[C@@H]2[C@]1(C)O[Si](C)(C)C	3812.3	Semi standard non polar	33892256
(3beta,6alpha,19alpha)-3,6,19-Trihydroxy-12-ursen-28-oic acid,3TMS,isomer #4	C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[Si](C)(C)C)C(C)(C)[C@@H]5[C@@H](O[Si](C)(C)C)C[C@]43C)[C@@H]2[C@]1(C)O	3794.7	Semi standard non polar	33892256
(3beta,6alpha,19alpha)-3,6,19-Trihydroxy-12-ursen-28-oic acid,4TMS,isomer #1	C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[Si](C)(C)C)C(C)(C)[C@@H]5[C@@H](O[Si](C)(C)C)C[C@]43C)[C@@H]2[C@]1(C)O[Si](C)(C)C	3760.1	Semi standard non polar	33892256
(3beta,6alpha,19alpha)-3,6,19-Trihydroxy-12-ursen-28-oic acid,1TBDMS,isomer #1	C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5[C@@H](O)C[C@]43C)[C@@H]2[C@]1(C)O[Si](C)(C)C(C)(C)C	4225.2	Semi standard non polar	33892256
(3beta,6alpha,19alpha)-3,6,19-Trihydroxy-12-ursen-28-oic acid,1TBDMS,isomer #2	C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]43C)[C@@H]2[C@]1(C)O	4183.6	Semi standard non polar	33892256
(3beta,6alpha,19alpha)-3,6,19-Trihydroxy-12-ursen-28-oic acid,1TBDMS,isomer #3	C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@@H]5[C@@H](O)C[C@]43C)[C@@H]2[C@]1(C)O	4233.9	Semi standard non polar	33892256
(3beta,6alpha,19alpha)-3,6,19-Trihydroxy-12-ursen-28-oic acid,1TBDMS,isomer #4	C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5[C@@H](O)C[C@]43C)[C@@H]2[C@]1(C)O	4169.6	Semi standard non polar	33892256
(3beta,6alpha,19alpha)-3,6,19-Trihydroxy-12-ursen-28-oic acid,2TBDMS,isomer #1	C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5[C@@H](O)C[C@]43C)[C@@H]2[C@]1(C)O[Si](C)(C)C(C)(C)C	4319.3	Semi standard non polar	33892256
(3beta,6alpha,19alpha)-3,6,19-Trihydroxy-12-ursen-28-oic acid,2TBDMS,isomer #2	C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@@H]5[C@@H](O)C[C@]43C)[C@@H]2[C@]1(C)O[Si](C)(C)C(C)(C)C	4345.0	Semi standard non polar	33892256
(3beta,6alpha,19alpha)-3,6,19-Trihydroxy-12-ursen-28-oic acid,2TBDMS,isomer #3	C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]43C)[C@@H]2[C@]1(C)O[Si](C)(C)C(C)(C)C	4266.3	Semi standard non polar	33892256
(3beta,6alpha,19alpha)-3,6,19-Trihydroxy-12-ursen-28-oic acid,2TBDMS,isomer #4	C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]43C)[C@@H]2[C@]1(C)O	4247.0	Semi standard non polar	33892256
(3beta,6alpha,19alpha)-3,6,19-Trihydroxy-12-ursen-28-oic acid,2TBDMS,isomer #5	C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@@H]5[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]43C)[C@@H]2[C@]1(C)O	4326.8	Semi standard non polar	33892256
(3beta,6alpha,19alpha)-3,6,19-Trihydroxy-12-ursen-28-oic acid,2TBDMS,isomer #6	C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@@H]5[C@@H](O)C[C@]43C)[C@@H]2[C@]1(C)O	4318.0	Semi standard non polar	33892256
(3beta,6alpha,19alpha)-3,6,19-Trihydroxy-12-ursen-28-oic acid,3TBDMS,isomer #1	C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@@H]5[C@@H](O)C[C@]43C)[C@@H]2[C@]1(C)O[Si](C)(C)C(C)(C)C	4450.2	Semi standard non polar	33892256
(3beta,6alpha,19alpha)-3,6,19-Trihydroxy-12-ursen-28-oic acid,3TBDMS,isomer #2	C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]43C)[C@@H]2[C@]1(C)O[Si](C)(C)C(C)(C)C	4380.1	Semi standard non polar	33892256
(3beta,6alpha,19alpha)-3,6,19-Trihydroxy-12-ursen-28-oic acid,3TBDMS,isomer #3	C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@@H]5[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]43C)[C@@H]2[C@]1(C)O[Si](C)(C)C(C)(C)C	4421.3	Semi standard non polar	33892256
(3beta,6alpha,19alpha)-3,6,19-Trihydroxy-12-ursen-28-oic acid,3TBDMS,isomer #4	C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@@H]5[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]43C)[C@@H]2[C@]1(C)O	4400.4	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 - (3beta,6alpha,19alpha)-3,6,19-Trihydroxy-12-ursen-28-oic 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 - (3beta,6alpha,19alpha)-3,6,19-Trihydroxy-12-ursen-28-oic acid 10V, Negative-QTOF	splash10-000i-0000900000-1341db9b6725761823dd	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,6alpha,19alpha)-3,6,19-Trihydroxy-12-ursen-28-oic acid 20V, Negative-QTOF	splash10-000i-0000900000-d11f7860bc067d16a098	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,6alpha,19alpha)-3,6,19-Trihydroxy-12-ursen-28-oic acid 40V, Negative-QTOF	splash10-000i-0001900000-d4fb4bf60a14dccd48aa	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,6alpha,19alpha)-3,6,19-Trihydroxy-12-ursen-28-oic acid 10V, Positive-QTOF	splash10-000i-0100900000-fd50ecad7dc826de76ac	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,6alpha,19alpha)-3,6,19-Trihydroxy-12-ursen-28-oic acid 20V, Positive-QTOF	splash10-000i-1503900000-d2f93f5724360d3de258	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,6alpha,19alpha)-3,6,19-Trihydroxy-12-ursen-28-oic acid 40V, Positive-QTOF	splash10-0a5l-9033300000-fa0c05fbe9df3b272548	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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10283554

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21672636

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 (3beta,6alpha,19alpha)-3,6,19-Trihydroxy-12-ursen-28-oic acid (HMDB0036961)

MOL for HMDB0036961 ((3beta,6alpha,19alpha)-3,6,19-Trihydroxy-12-ursen-28-oic acid)

3D MOL for HMDB0036961 ((3beta,6alpha,19alpha)-3,6,19-Trihydroxy-12-ursen-28-oic acid)

3D SDF for HMDB0036961 ((3beta,6alpha,19alpha)-3,6,19-Trihydroxy-12-ursen-28-oic acid)

3D-SDF for HMDB0036961 ((3beta,6alpha,19alpha)-3,6,19-Trihydroxy-12-ursen-28-oic acid)

PDB for HMDB0036961 ((3beta,6alpha,19alpha)-3,6,19-Trihydroxy-12-ursen-28-oic acid)

3D PDB for HMDB0036961 ((3beta,6alpha,19alpha)-3,6,19-Trihydroxy-12-ursen-28-oic acid)

SMILES for HMDB0036961 ((3beta,6alpha,19alpha)-3,6,19-Trihydroxy-12-ursen-28-oic acid)

INCHI for HMDB0036961 ((3beta,6alpha,19alpha)-3,6,19-Trihydroxy-12-ursen-28-oic acid)

Structure for HMDB0036961 ((3beta,6alpha,19alpha)-3,6,19-Trihydroxy-12-ursen-28-oic acid)

3D Structure for HMDB0036961 ((3beta,6alpha,19alpha)-3,6,19-Trihydroxy-12-ursen-28-oic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra