Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 21:56:23 UTC

Update Date

2021-09-23 21:56:24 UTC

HMDB ID

HMDB0302938

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2alpha,3alpha-Dihydroxyolean-12-en-28-oic acid

Description

2alpha,3alpha-dihydroxyolean-12-en-28-oic acid, also known as 2alpha,3alpha-dihydroxyolean-12-en-28-oate, is a member of the class of compounds known as triterpenoids. Triterpenoids are terpene molecules containing six isoprene units. 2alpha,3alpha-dihydroxyolean-12-en-28-oic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 2alpha,3alpha-dihydroxyolean-12-en-28-oic acid can be found in common sage, which makes 2alpha,3alpha-dihydroxyolean-12-en-28-oic acid a potential biomarker for the consumption of this food product.

Structure

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


  Mrv1533007131513482D          

 39 43  0  0  1  0            999 V2000
   -4.7601    1.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8416    1.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6469    4.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5654    3.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5986    4.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5526    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474    2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7901    2.1730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9651    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724    2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2026    2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5526    2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5099    3.6020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6849    3.6020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1599    3.6020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2026    1.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0276    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    5.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974    4.3164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    3.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151    2.1730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    3.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151    3.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 18  8  2  0  0  0  0
 19 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 17  1  0  0  0  0
 21 10  1  0  0  0  0
 22  9  1  0  0  0  0
 23 20  1  0  0  0  0
 25  1  1  0  0  0  0
 25  2  1  0  0  0  0
 25 12  1  0  0  0  0
 25 16  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 21  1  0  0  0  0
 26 23  1  0  0  0  0
 27  5  1  1  0  0  0
 27 17  1  0  0  0  0
 27 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28  6  1  6  0  0  0
 28 13  1  0  0  0  0
 28 18  1  0  0  0  0
 29  7  1  1  0  0  0
 29 11  1  0  0  0  0
 29 22  1  0  0  0  0
 29 28  1  0  0  0  0
 30 14  1  0  0  0  0
 30 15  1  0  0  0  0
 30 19  1  0  0  0  0
 30 24  1  1  0  0  0
 20 31  1  6  0  0  0
 23 32  1  6  0  0  0
 33 24  2  0  0  0  0
 34 24  1  0  0  0  0
 19 35  1  6  0  0  0
 20 36  1  1  0  0  0
 37 21  1  0  0  0  0
 22 38  1  6  0  0  0
 23 39  1  1  0  0  0
M  END

HMDB0302938
     RDKit          3D
2alpha,3alpha-Dihydroxyolean-12-en-28-oic acid
 82 86  0  0  0  0  0  0  0  0999 V2000
    5.1651   -1.9176   -2.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1334   -0.5816   -1.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1651    0.3053   -2.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4411   -0.8854   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9810    0.1022    0.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6040    0.6638    0.7256 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7850    2.0587    0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9182    2.5784    0.1200 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6824    2.8362   -0.0631 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6933    0.6130    1.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -0.5083    1.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7806   -0.5419    0.7017 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6724   -2.0259    0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612    0.0850   -0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0664    0.8360   -1.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3711    1.1526   -1.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1822    0.3405   -0.3798 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6399    0.7599   -0.3730 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8650    2.2187   -0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0949    0.5522   -1.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4544    0.0071   -1.9932 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4400   -1.3839   -2.2602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3898    0.3549   -0.8932 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6165   -0.2952   -1.1675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8646   -0.2058    0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2546   -1.6903    0.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7418    0.4165    1.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4221   -0.0237    0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6707   -1.3179    0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4160   -0.9634    1.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5705    0.0712    0.9343 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4139    1.3290    1.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0128   -0.2290   -0.3553 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7154   -0.0315   -1.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1924   -2.3318   -2.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6853   -1.8408   -3.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5601   -2.6157   -1.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6019    1.0035   -1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903   -0.3528   -2.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7345    0.7838   -2.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5684   -0.9348    0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1205   -1.9308    0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7499    0.9179    1.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9617   -0.3778    1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3868    3.6442    0.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3567    0.3900    2.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008    1.6067    2.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1847   -0.5460    2.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3409   -1.4388    1.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2484   -2.2858   -0.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5043   -2.3139   -0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8792   -2.6708    1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6804    1.2858   -2.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6844    0.9740   -2.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4625    2.2458   -1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2386   -0.6802   -0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5606    2.7031   -0.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9932    2.8532   -0.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4148    2.3753    0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -0.1264   -2.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0266    1.5269   -2.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9042    0.4365   -2.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4903   -1.6109   -2.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5877    1.4247   -0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5140   -0.9725   -1.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3651   -2.0290    1.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5741   -2.3275   -0.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2627   -1.8023   -0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9061    1.4681    1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2193    0.3971    2.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7337   -0.0775    1.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3386    0.5453    1.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929   -1.8932    0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3216   -1.8721    1.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7151   -0.5102    2.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8705   -1.8783    1.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0554    1.1270    2.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3711    1.8156    2.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1517    2.0470    1.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2107   -1.2742   -0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7549    1.0254   -1.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1673   -0.5827   -2.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  1
 14 33  1  0
 33 34  1  0
 34  2  1  0
 33  6  1  0
 31 12  1  0
 31 17  1  0
 28 18  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 13 50  1  0
 13 51  1  0
 13 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  6
 19 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  6
 22 63  1  0
 23 64  1  1
 24 65  1  0
 26 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  0
 30 76  1  0
 32 77  1  0
 32 78  1  0
 32 79  1  0
 33 80  1  1
 34 81  1  0
 34 82  1  0
M  END


  Mrv1533007131513482D          

 39 43  0  0  1  0            999 V2000
   -4.7601    1.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8416    1.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6469    4.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5654    3.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5986    4.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5526    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474    2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7901    2.1730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9651    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724    2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2026    2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5526    2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5099    3.6020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6849    3.6020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1599    3.6020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2026    1.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0276    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    5.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974    4.3164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    3.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151    2.1730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    3.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151    3.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 18  8  2  0  0  0  0
 19 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 17  1  0  0  0  0
 21 10  1  0  0  0  0
 22  9  1  0  0  0  0
 23 20  1  0  0  0  0
 25  1  1  0  0  0  0
 25  2  1  0  0  0  0
 25 12  1  0  0  0  0
 25 16  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 21  1  0  0  0  0
 26 23  1  0  0  0  0
 27  5  1  1  0  0  0
 27 17  1  0  0  0  0
 27 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28  6  1  6  0  0  0
 28 13  1  0  0  0  0
 28 18  1  0  0  0  0
 29  7  1  1  0  0  0
 29 11  1  0  0  0  0
 29 22  1  0  0  0  0
 29 28  1  0  0  0  0
 30 14  1  0  0  0  0
 30 15  1  0  0  0  0
 30 19  1  0  0  0  0
 30 24  1  1  0  0  0
 20 31  1  6  0  0  0
 23 32  1  6  0  0  0
 33 24  2  0  0  0  0
 34 24  1  0  0  0  0
 19 35  1  6  0  0  0
 20 36  1  1  0  0  0
 37 21  1  0  0  0  0
 22 38  1  6  0  0  0
 23 39  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0302938

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(O)C[C@@]2(C)C([H])(CC[C@]3(C)[C@]2([H])CC=C2[C@@]4([H])CC(C)(C)CC[C@@]4(CC[C@@]32C)C(O)=O)C(C)(C)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21?,22-,23-,27+,28-,29-,30+/m1/s1

> <INCHI_KEY>
MDZKJHQSJHYOHJ-LJJNEPIXSA-N

> <FORMULA>
C30H48O4

> <MOLECULAR_WEIGHT>
472.71

> <EXACT_MASS>
472.355260026

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
55.718183715751

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4aS,6aS,6bR,10S,11R,12aR,12bR,14bR)-10,11-dihydroxy-2,2,6a,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>
6.06

> <JCHEM_LOGP>
5.519929826333335

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.627313693564137

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.744259192011683

> <JCHEM_PKA_STRONGEST_BASIC>
-3.159816461820119

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
134.986

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.04e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302938
     RDKit          3D
2alpha,3alpha-Dihydroxyolean-12-en-28-oic acid
 82 86  0  0  0  0  0  0  0  0999 V2000
    5.1651   -1.9176   -2.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1334   -0.5816   -1.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1651    0.3053   -2.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4411   -0.8854   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9810    0.1022    0.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6040    0.6638    0.7256 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7850    2.0587    0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9182    2.5784    0.1200 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6824    2.8362   -0.0631 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6933    0.6130    1.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -0.5083    1.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7806   -0.5419    0.7017 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6724   -2.0259    0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612    0.0850   -0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0664    0.8360   -1.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3711    1.1526   -1.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1822    0.3405   -0.3798 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6399    0.7599   -0.3730 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8650    2.2187   -0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0949    0.5522   -1.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4544    0.0071   -1.9932 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4400   -1.3839   -2.2602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3898    0.3549   -0.8932 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6165   -0.2952   -1.1675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8646   -0.2058    0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2546   -1.6903    0.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7418    0.4165    1.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4221   -0.0237    0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6707   -1.3179    0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4160   -0.9634    1.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5705    0.0712    0.9343 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4139    1.3290    1.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0128   -0.2290   -0.3553 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7154   -0.0315   -1.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1924   -2.3318   -2.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6853   -1.8408   -3.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5601   -2.6157   -1.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6019    1.0035   -1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903   -0.3528   -2.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7345    0.7838   -2.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5684   -0.9348    0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1205   -1.9308    0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7499    0.9179    1.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9617   -0.3778    1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3868    3.6442    0.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3567    0.3900    2.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008    1.6067    2.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1847   -0.5460    2.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3409   -1.4388    1.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2484   -2.2858   -0.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5043   -2.3139   -0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8792   -2.6708    1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6804    1.2858   -2.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6844    0.9740   -2.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4625    2.2458   -1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2386   -0.6802   -0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5606    2.7031   -0.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9932    2.8532   -0.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4148    2.3753    0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -0.1264   -2.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0266    1.5269   -2.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9042    0.4365   -2.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4903   -1.6109   -2.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5877    1.4247   -0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5140   -0.9725   -1.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3651   -2.0290    1.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5741   -2.3275   -0.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2627   -1.8023   -0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9061    1.4681    1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2193    0.3971    2.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7337   -0.0775    1.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3386    0.5453    1.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929   -1.8932    0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3216   -1.8721    1.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7151   -0.5102    2.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8705   -1.8783    1.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0554    1.1270    2.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3711    1.8156    2.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1517    2.0470    1.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2107   -1.2742   -0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7549    1.0254   -1.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1673   -0.5827   -2.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  1
 14 33  1  0
 33 34  1  0
 34  2  1  0
 33  6  1  0
 31 12  1  0
 31 17  1  0
 28 18  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 13 50  1  0
 13 51  1  0
 13 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  6
 19 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  6
 22 63  1  0
 23 64  1  1
 24 65  1  0
 26 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  0
 30 76  1  0
 32 77  1  0
 32 78  1  0
 32 79  1  0
 33 80  1  1
 34 81  1  0
 34 82  1  0
M  END

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0      -8.886   3.530   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.171   2.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.074   8.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.789   7.250   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.262   4.056   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.048   8.057   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.117   8.255   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.818   4.056   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.278   4.056   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.032   8.057   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.508   8.057   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.208   5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.588   8.057   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.438   6.724   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.128   8.057   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.898   4.056   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.802   4.056   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.588   5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.128   5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.342   4.056   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.802   6.724   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.508   5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.112   5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.668   8.057   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.438   4.056   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.342   6.724   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.032   5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.818   6.724   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.278   6.724   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.898   6.724   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.112   2.723   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.652   5.390   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -5.898   9.391   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -8.208   8.057   0.000  0.00  0.00           O+0
HETATM   35  H   UNK     0      -4.358   6.724   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       4.882   4.056   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.572   5.390   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.262   6.724   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.882   6.724   0.000  0.00  0.00           H+0
CONECT    1   25                                                            
CONECT    2   25                                                            
CONECT    3   26                                                            
CONECT    4   26                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7   29                                                            
CONECT    8    9   18                                                       
CONECT    9    8   22                                                       
CONECT   10   11   21                                                       
CONECT   11   10   29                                                       
CONECT   12   14   25                                                       
CONECT   13   15   28                                                       
CONECT   14   12   30                                                       
CONECT   15   13   30                                                       
CONECT   16   19   25                                                       
CONECT   17   20   27                                                       
CONECT   18    8   19   28                                                  
CONECT   19   16   18   30   35                                             
CONECT   20   17   23   31   36                                             
CONECT   21   10   26   27   37                                             
CONECT   22    9   27   29   38                                             
CONECT   23   20   26   32   39                                             
CONECT   24   30   33   34                                                  
CONECT   25    1    2   12   16                                             
CONECT   26    3    4   21   23                                             
CONECT   27    5   17   21   22                                             
CONECT   28    6   13   18   29                                             
CONECT   29    7   11   22   28                                             
CONECT   30   14   15   19   24                                             
CONECT   31   20                                                            
CONECT   32   23                                                            
CONECT   33   24                                                            
CONECT   34   24                                                            
CONECT   35   19                                                            
CONECT   36   20                                                            
CONECT   37   21                                                            
CONECT   38   22                                                            
CONECT   39   23                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   86    0
END

COMPND    HMDB0302938
HETATM    1  C1  UNL     1       5.165  -1.918  -2.199  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.133  -0.582  -1.442  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.165   0.305  -2.092  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.441  -0.885  -0.019  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.981   0.102   0.991  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.604   0.664   0.726  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.785   2.059   0.252  1.00  0.00           C  
HETATM    8  O1  UNL     1       4.918   2.578   0.120  1.00  0.00           O  
HETATM    9  O2  UNL     1       2.682   2.836  -0.063  1.00  0.00           O  
HETATM   10  C8  UNL     1       2.693   0.613   1.905  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.688  -0.508   1.900  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.781  -0.542   0.702  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.672  -2.026   0.309  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.561   0.085  -0.389  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.066   0.836  -1.293  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.371   1.153  -1.325  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.182   0.341  -0.380  1.00  0.00           C  
HETATM   18  C16 UNL     1      -2.640   0.760  -0.373  1.00  0.00           C  
HETATM   19  C17 UNL     1      -2.865   2.219  -0.073  1.00  0.00           C  
HETATM   20  C18 UNL     1      -3.095   0.552  -1.812  1.00  0.00           C  
HETATM   21  C19 UNL     1      -4.454   0.007  -1.993  1.00  0.00           C  
HETATM   22  O3  UNL     1      -4.440  -1.384  -2.260  1.00  0.00           O  
HETATM   23  C20 UNL     1      -5.390   0.355  -0.893  1.00  0.00           C  
HETATM   24  O4  UNL     1      -6.616  -0.295  -1.167  1.00  0.00           O  
HETATM   25  C21 UNL     1      -4.865  -0.206   0.390  1.00  0.00           C  
HETATM   26  C22 UNL     1      -5.255  -1.690   0.423  1.00  0.00           C  
HETATM   27  C23 UNL     1      -5.742   0.417   1.494  1.00  0.00           C  
HETATM   28  C24 UNL     1      -3.422  -0.024   0.629  1.00  0.00           C  
HETATM   29  C25 UNL     1      -2.671  -1.318   0.942  1.00  0.00           C  
HETATM   30  C26 UNL     1      -1.416  -0.963   1.652  1.00  0.00           C  
HETATM   31  C27 UNL     1      -0.571   0.071   0.934  1.00  0.00           C  
HETATM   32  C28 UNL     1      -0.414   1.329   1.760  1.00  0.00           C  
HETATM   33  C29 UNL     1       3.013  -0.229  -0.355  1.00  0.00           C  
HETATM   34  C30 UNL     1       3.715  -0.031  -1.643  1.00  0.00           C  
HETATM   35  H1  UNL     1       6.192  -2.332  -2.234  1.00  0.00           H  
HETATM   36  H2  UNL     1       4.685  -1.841  -3.177  1.00  0.00           H  
HETATM   37  H3  UNL     1       4.560  -2.616  -1.579  1.00  0.00           H  
HETATM   38  H4  UNL     1       6.602   1.004  -1.375  1.00  0.00           H  
HETATM   39  H5  UNL     1       6.990  -0.353  -2.444  1.00  0.00           H  
HETATM   40  H6  UNL     1       5.735   0.784  -2.997  1.00  0.00           H  
HETATM   41  H7  UNL     1       6.568  -0.935   0.062  1.00  0.00           H  
HETATM   42  H8  UNL     1       5.121  -1.931   0.267  1.00  0.00           H  
HETATM   43  H9  UNL     1       5.750   0.918   1.053  1.00  0.00           H  
HETATM   44  H10 UNL     1       4.962  -0.378   1.986  1.00  0.00           H  
HETATM   45  H11 UNL     1       2.387   3.644   0.493  1.00  0.00           H  
HETATM   46  H12 UNL     1       3.357   0.390   2.797  1.00  0.00           H  
HETATM   47  H13 UNL     1       2.301   1.607   2.088  1.00  0.00           H  
HETATM   48  H14 UNL     1       1.185  -0.546   2.871  1.00  0.00           H  
HETATM   49  H15 UNL     1       2.341  -1.439   1.903  1.00  0.00           H  
HETATM   50  H16 UNL     1      -0.248  -2.286  -0.189  1.00  0.00           H  
HETATM   51  H17 UNL     1       1.504  -2.314  -0.398  1.00  0.00           H  
HETATM   52  H18 UNL     1       0.879  -2.671   1.215  1.00  0.00           H  
HETATM   53  H19 UNL     1       1.680   1.286  -2.094  1.00  0.00           H  
HETATM   54  H20 UNL     1      -0.684   0.974  -2.400  1.00  0.00           H  
HETATM   55  H21 UNL     1      -0.462   2.246  -1.209  1.00  0.00           H  
HETATM   56  H22 UNL     1      -1.239  -0.680  -0.887  1.00  0.00           H  
HETATM   57  H23 UNL     1      -3.561   2.703  -0.824  1.00  0.00           H  
HETATM   58  H24 UNL     1      -1.993   2.853  -0.037  1.00  0.00           H  
HETATM   59  H25 UNL     1      -3.415   2.375   0.903  1.00  0.00           H  
HETATM   60  H26 UNL     1      -2.400  -0.126  -2.389  1.00  0.00           H  
HETATM   61  H27 UNL     1      -3.027   1.527  -2.382  1.00  0.00           H  
HETATM   62  H28 UNL     1      -4.904   0.437  -2.940  1.00  0.00           H  
HETATM   63  H29 UNL     1      -3.490  -1.611  -2.433  1.00  0.00           H  
HETATM   64  H30 UNL     1      -5.588   1.425  -0.890  1.00  0.00           H  
HETATM   65  H31 UNL     1      -6.514  -0.973  -1.883  1.00  0.00           H  
HETATM   66  H32 UNL     1      -5.365  -2.029   1.487  1.00  0.00           H  
HETATM   67  H33 UNL     1      -4.574  -2.327  -0.130  1.00  0.00           H  
HETATM   68  H34 UNL     1      -6.263  -1.802  -0.024  1.00  0.00           H  
HETATM   69  H35 UNL     1      -5.906   1.468   1.202  1.00  0.00           H  
HETATM   70  H36 UNL     1      -5.219   0.397   2.468  1.00  0.00           H  
HETATM   71  H37 UNL     1      -6.734  -0.077   1.519  1.00  0.00           H  
HETATM   72  H38 UNL     1      -3.339   0.545   1.608  1.00  0.00           H  
HETATM   73  H39 UNL     1      -2.593  -1.893   0.036  1.00  0.00           H  
HETATM   74  H40 UNL     1      -3.322  -1.872   1.650  1.00  0.00           H  
HETATM   75  H41 UNL     1      -1.715  -0.510   2.643  1.00  0.00           H  
HETATM   76  H42 UNL     1      -0.871  -1.878   1.900  1.00  0.00           H  
HETATM   77  H43 UNL     1       0.055   1.127   2.743  1.00  0.00           H  
HETATM   78  H44 UNL     1      -1.371   1.816   2.020  1.00  0.00           H  
HETATM   79  H45 UNL     1       0.152   2.047   1.133  1.00  0.00           H  
HETATM   80  H46 UNL     1       3.211  -1.274  -0.012  1.00  0.00           H  
HETATM   81  H47 UNL     1       3.755   1.025  -1.984  1.00  0.00           H  
HETATM   82  H48 UNL     1       3.167  -0.583  -2.435  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3    4   34
CONECT    3   38   39   40
CONECT    4    5   41   42
CONECT    5    6   43   44
CONECT    6    7   10   33
CONECT    7    8    8    9
CONECT    9   45
CONECT   10   11   46   47
CONECT   11   12   48   49
CONECT   12   13   14   31
CONECT   13   50   51   52
CONECT   14   15   15   33
CONECT   15   16   53
CONECT   16   17   54   55
CONECT   17   18   31   56
CONECT   18   19   20   28
CONECT   19   57   58   59
CONECT   20   21   60   61
CONECT   21   22   23   62
CONECT   22   63
CONECT   23   24   25   64
CONECT   24   65
CONECT   25   26   27   28
CONECT   26   66   67   68
CONECT   27   69   70   71
CONECT   28   29   72
CONECT   29   30   73   74
CONECT   30   31   75   76
CONECT   31   32
CONECT   32   77   78   79
CONECT   33   34   80
CONECT   34   81   82
END

HMDB0302938
     RDKit          3D
2alpha,3alpha-Dihydroxyolean-12-en-28-oic acid
 82 86  0  0  0  0  0  0  0  0999 V2000
    5.1651   -1.9176   -2.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1334   -0.5816   -1.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1651    0.3053   -2.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4411   -0.8854   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9810    0.1022    0.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6040    0.6638    0.7256 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7850    2.0587    0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9182    2.5784    0.1200 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6824    2.8362   -0.0631 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6933    0.6130    1.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -0.5083    1.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7806   -0.5419    0.7017 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6724   -2.0259    0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612    0.0850   -0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0664    0.8360   -1.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3711    1.1526   -1.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1822    0.3405   -0.3798 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6399    0.7599   -0.3730 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8650    2.2187   -0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0949    0.5522   -1.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4544    0.0071   -1.9932 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4400   -1.3839   -2.2602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3898    0.3549   -0.8932 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6165   -0.2952   -1.1675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8646   -0.2058    0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2546   -1.6903    0.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7418    0.4165    1.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4221   -0.0237    0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6707   -1.3179    0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4160   -0.9634    1.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5705    0.0712    0.9343 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4139    1.3290    1.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0128   -0.2290   -0.3553 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7154   -0.0315   -1.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1924   -2.3318   -2.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6853   -1.8408   -3.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5601   -2.6157   -1.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6019    1.0035   -1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903   -0.3528   -2.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7345    0.7838   -2.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5684   -0.9348    0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1205   -1.9308    0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7499    0.9179    1.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9617   -0.3778    1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3868    3.6442    0.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3567    0.3900    2.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008    1.6067    2.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1847   -0.5460    2.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3409   -1.4388    1.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2484   -2.2858   -0.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5043   -2.3139   -0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8792   -2.6708    1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6804    1.2858   -2.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6844    0.9740   -2.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4625    2.2458   -1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2386   -0.6802   -0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5606    2.7031   -0.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9932    2.8532   -0.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4148    2.3753    0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -0.1264   -2.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0266    1.5269   -2.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9042    0.4365   -2.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4903   -1.6109   -2.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5877    1.4247   -0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5140   -0.9725   -1.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3651   -2.0290    1.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5741   -2.3275   -0.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2627   -1.8023   -0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9061    1.4681    1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2193    0.3971    2.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7337   -0.0775    1.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3386    0.5453    1.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929   -1.8932    0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3216   -1.8721    1.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7151   -0.5102    2.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8705   -1.8783    1.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0554    1.1270    2.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3711    1.8156    2.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1517    2.0470    1.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2107   -1.2742   -0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7549    1.0254   -1.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1673   -0.5827   -2.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  1
 14 33  1  0
 33 34  1  0
 34  2  1  0
 33  6  1  0
 31 12  1  0
 31 17  1  0
 28 18  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 13 50  1  0
 13 51  1  0
 13 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  6
 19 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  6
 22 63  1  0
 23 64  1  1
 24 65  1  0
 26 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  0
 30 76  1  0
 32 77  1  0
 32 78  1  0
 32 79  1  0
 33 80  1  1
 34 81  1  0
 34 82  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(4AS,6as,6BR,10S,11R,12ar,12BR,14BR)-10,11-dihydroxy-2,2,6a,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
2a,3a-Dihydroxyolean-12-en-28-Oate	Generator
2a,3a-Dihydroxyolean-12-en-28-Oic acid	Generator
2alpha,3alpha-Dihydroxyolean-12-en-28-Oate	Generator
2Α,3α-dihydroxyolean-12-en-28-Oate	Generator
2Α,3α-dihydroxyolean-12-en-28-Oic acid	Generator

Chemical Formula

C₃₀H₄₈O₄

Average Molecular Weight

472.71

Monoisotopic Molecular Weight

472.355260026

IUPAC Name

(4aS,6aS,6bR,10S,11R,12aR,12bR,14bR)-10,11-dihydroxy-2,2,6a,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

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

CAS Registry Number

Not Available

SMILES

[H][C@@]1(O)C[C@@]2(C)C([H])(CC[C@]3(C)[C@]2([H])CC=C2[C@@]4([H])CC(C)(C)CC[C@@]4(CC[C@@]32C)C(O)=O)C(C)(C)[C@]1([H])O

InChI Identifier

InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21?,22-,23-,27+,28-,29-,30+/m1/s1

InChI Key

MDZKJHQSJHYOHJ-LJJNEPIXSA-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
Cyclic alcohol
Secondary alcohol
1,2-diol
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

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	6.06	ALOGPS
logP	5.52	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	4.74	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	134.99 m³·mol⁻¹	ChemAxon
Polarizability	55.72 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
AllCCS	[M+H]+	217.763	32859911
AllCCS	[M+H-H2O]+	216.23	32859911
AllCCS	[M+Na]+	219.564	32859911
AllCCS	[M+NH4]+	219.165	32859911
AllCCS	[M-H]-	214.375	32859911
AllCCS	[M+Na-2H]-	216.477	32859911
AllCCS	[M+HCOO]-	218.936	32859911
DeepCCS	[M-2H]-	235.303	30932474
DeepCCS	[M+Na]+	209.121	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2alpha,3alpha-Dihydroxyolean-12-en-28-oic acid 10V, Positive-QTOF	splash10-05fr-0000900000-a3caade25e22f29c6b48	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2alpha,3alpha-Dihydroxyolean-12-en-28-oic acid 20V, Positive-QTOF	splash10-0a70-0111900000-ca10b86ddab0b1c39223	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2alpha,3alpha-Dihydroxyolean-12-en-28-oic acid 40V, Positive-QTOF	splash10-0a4i-2586900000-46428c996e2cb58156ad	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2alpha,3alpha-Dihydroxyolean-12-en-28-oic acid 10V, Negative-QTOF	splash10-00di-0000900000-a6b6ada0368b6de45648	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2alpha,3alpha-Dihydroxyolean-12-en-28-oic acid 20V, Negative-QTOF	splash10-05di-0000900000-37088e9ac327fedc6f6d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2alpha,3alpha-Dihydroxyolean-12-en-28-oic acid 40V, Negative-QTOF	splash10-0bt9-0000900000-e4ebefda17c04ba388ca	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2alpha,3alpha-Dihydroxyolean-12-en-28-oic acid 10V, Positive-QTOF	splash10-00di-0000900000-2ce3cb35f15880c0fbc0	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2alpha,3alpha-Dihydroxyolean-12-en-28-oic acid 20V, Positive-QTOF	splash10-0a4i-0116900000-0d39ab7a2773654be86b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2alpha,3alpha-Dihydroxyolean-12-en-28-oic acid 40V, Positive-QTOF	splash10-00kr-2942000000-c9ccaf83f10e7453d256	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2alpha,3alpha-Dihydroxyolean-12-en-28-oic acid 10V, Negative-QTOF	splash10-00di-0000900000-ce83f241675374237da4	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2alpha,3alpha-Dihydroxyolean-12-en-28-oic acid 20V, Negative-QTOF	splash10-00di-0000900000-f55760fb753c1d250e3d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2alpha,3alpha-Dihydroxyolean-12-en-28-oic acid 40V, Negative-QTOF	splash10-00di-1000900000-9958fbd84582c34a7b28	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB006972

KNApSAcK ID

Not Available

Chemspider ID

156230

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

179482

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

Not Available

Showing metabocard for 2alpha,3alpha-Dihydroxyolean-12-en-28-oic acid (HMDB0302938)

MOL for HMDB0302938 (2alpha,3alpha-Dihydroxyolean-12-en-28-oic acid)

3D MOL for HMDB0302938 (2alpha,3alpha-Dihydroxyolean-12-en-28-oic acid)

3D SDF for HMDB0302938 (2alpha,3alpha-Dihydroxyolean-12-en-28-oic acid)

3D-SDF for HMDB0302938 (2alpha,3alpha-Dihydroxyolean-12-en-28-oic acid)

PDB for HMDB0302938 (2alpha,3alpha-Dihydroxyolean-12-en-28-oic acid)

3D PDB for HMDB0302938 (2alpha,3alpha-Dihydroxyolean-12-en-28-oic acid)

SMILES for HMDB0302938 (2alpha,3alpha-Dihydroxyolean-12-en-28-oic acid)

INCHI for HMDB0302938 (2alpha,3alpha-Dihydroxyolean-12-en-28-oic acid)

Structure for HMDB0302938 (2alpha,3alpha-Dihydroxyolean-12-en-28-oic acid)

3D Structure for HMDB0302938 (2alpha,3alpha-Dihydroxyolean-12-en-28-oic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra