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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:21:00 UTC

Update Date

2022-03-07 02:54:07 UTC

HMDB ID

HMDB0034502

Secondary Accession Numbers

HMDB34502

Metabolite Identification

Common Name

Arjunolic acid

Description

Arjunolic acid, also known as arjunolate, 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 Arjunolic acid.

Structure

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


  Mrv0541 02241215512D          

 35 39  0  0  0  0            999 V2000
   -3.5727   -1.6753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -1.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5727   -0.0254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427   -0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   -0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292    0.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -1.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -1.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   -1.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427   -1.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6134   -2.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    0.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    1.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    0.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    1.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    1.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428    0.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4291   -0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7142   -0.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6735   -2.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3916   -3.0818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6135    3.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428    2.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6734    3.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -0.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5727    0.7995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4117   -1.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
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 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
M  END

HMDB0034502
     RDKit          3D
Arjunolic acid
 83 87  0  0  0  0  0  0  0  0999 V2000
   -4.7913   -0.8290   -2.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1620   -0.4056   -1.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3964   -1.2571   -1.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3990    1.0324   -1.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3864    0.1143    2.5279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5289    2.0424    0.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4880    1.3347    1.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6615    0.8003    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8496    2.0867    0.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2369    1.1313   -1.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9100    0.1114   -2.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8638   -1.9398   -1.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
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 33 80  1  0
 34 81  1  0
 35 82  1  0
 35 83  1  0
M  END


  Mrv0541 02241215512D          

 35 39  0  0  0  0            999 V2000
   -3.5727   -1.6753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -1.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4117   -1.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 25  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 33  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034502

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)C2C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)

> <INCHI_KEY>
RWNHLTKFBKYDOJ-UHFFFAOYSA-N

> <FORMULA>
C30H48O5

> <MOLECULAR_WEIGHT>
488.6991

> <EXACT_MASS>
488.350174646

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
57.09196857085332

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-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>
5.13

> <JCHEM_LOGP>
4.239158669666668

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.553793907295535

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.744259191906819

> <JCHEM_PKA_STRONGEST_BASIC>
-2.787482617442854

> <JCHEM_POLAR_SURFACE_AREA>
97.99

> <JCHEM_REFRACTIVITY>
136.7607

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034502
     RDKit          3D
Arjunolic acid
 83 87  0  0  0  0  0  0  0  0999 V2000
   -4.7913   -0.8290   -2.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1620   -0.4056   -1.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3964   -1.2571   -1.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3990    1.0324   -1.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5285    1.9790   -0.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6517    1.2245    0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6043    0.7648    1.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8797    0.9161    1.1922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3864    0.1143    2.5279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5289    2.0424    0.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4880    1.3347    1.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9516    0.0514    1.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4975   -1.0860    1.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5798    0.0053   -0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7576   -0.1311   -1.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7359   -0.2297   -1.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738    0.6178   -0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6615    0.8003    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8496    2.0867    0.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2369    1.1313   -1.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9100    0.1114   -2.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0043    0.6936   -2.8406 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5134   -1.0538   -1.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7738   -1.4148   -1.8902 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6656   -0.7347    0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7310    0.3227    0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1874   -1.9776    0.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4296   -2.2553    0.1284 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3618   -0.3253    0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5524   -1.5346    0.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1114   -1.4206    1.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5186   -0.0098    1.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    0.5450    2.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0108    0.1745   -0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9721   -0.9191   -0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5018   -0.3770   -3.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7517   -0.6394   -3.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9453   -1.9292   -2.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3157   -1.5682   -0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3257   -0.6705   -1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4439   -2.1680   -1.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4709    1.4612   -2.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4508    1.2051   -1.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0917    2.7210   -0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8379    2.5698   -1.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8055   -0.7867    2.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8295    2.9305    1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0040    2.4694   -0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6891    2.1325    1.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8063    1.1672    2.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4710   -1.4137    1.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136   -1.9854    1.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8066   -0.7054    2.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1621   -0.1791   -2.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1359    0.1724   -2.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9537   -1.2764   -1.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7579    1.6448   -0.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164    1.8438    1.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9963    2.7538    0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7066    2.6956    0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503    1.6346   -1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9904    1.9812   -1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2943   -0.2654   -2.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9724    1.6925   -2.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8638   -1.9398   -1.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2406   -0.6953   -2.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4523    1.1236    0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0295    0.8028   -0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6960   -0.1013    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4324   -1.7746    1.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5836   -2.8665    0.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5763   -3.2222    0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7420    0.0532    1.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0975   -2.1049    1.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7249   -2.2407    0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9722   -1.8127    2.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5358   -2.1436    0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0121    0.2373    3.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9736    1.6050    2.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7241    0.0516    2.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0650    0.5726   -1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6247   -1.8826   -0.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5165   -1.1372    0.3644 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  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 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
 27 28  1  0
 25 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 14 34  1  0
 34 35  1  0
 35  2  1  0
 34  6  1  0
 32 12  1  0
 32 17  1  0
 29 18  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 13 51  1  0
 13 52  1  0
 13 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 19 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 22 64  1  0
 23 65  1  0
 24 66  1  0
 26 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 31 76  1  0
 31 77  1  0
 33 78  1  0
 33 79  1  0
 33 80  1  0
 34 81  1  0
 35 82  1  0
 35 83  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -6.669  -3.127   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -5.335  -2.357   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335  -0.817   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -6.669  -0.047   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.000  -0.047   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.668  -0.817   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.668   0.722   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.001  -0.817   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.001  -2.357   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.333  -3.127   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.668  -2.357   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.000  -3.127   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.012  -4.308   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.333  -0.047   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.333   1.492   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.001   2.262   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.333   1.492   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.668   2.262   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.668   3.802   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   3.802   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   2.262   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.000   1.492   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.000  -0.047   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.668  -0.817   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.333  -0.047   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.333  -1.587   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.991  -4.308   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.464  -5.753   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.012   5.753   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.000   4.572   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.990   5.753   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.335  -0.817   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.335   0.722   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.669   1.492   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.769  -2.152   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   11   14                                             
CONECT    7    6                                                            
CONECT    8    9   14   25   35                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11    6   10   12                                                  
CONECT   12    2   11   13   27                                             
CONECT   13   12                                                            
CONECT   14    6    8   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   25                                                  
CONECT   18   17   19   22                                                  
CONECT   19   18   30                                                       
CONECT   20   21   30                                                       
CONECT   21   20   22                                                       
CONECT   22   18   21   23   33                                             
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25    8   17   24   26                                             
CONECT   26   25                                                            
CONECT   27   12   28                                                       
CONECT   28   27                                                            
CONECT   29   30                                                            
CONECT   30   19   20   29   31                                             
CONECT   31   30                                                            
CONECT   32   33                                                            
CONECT   33   22   32   34                                                  
CONECT   34   33                                                            
CONECT   35    8                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

COMPND    HMDB0034502
HETATM    1  C1  UNL     1      -4.791  -0.829  -2.876  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.162  -0.406  -1.458  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.396  -1.257  -1.129  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.399   1.032  -1.444  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.529   1.979  -0.689  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.652   1.225   0.343  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.604   0.765   1.325  1.00  0.00           C  
HETATM    8  O1  UNL     1      -5.880   0.916   1.192  1.00  0.00           O  
HETATM    9  O2  UNL     1      -4.386   0.114   2.528  1.00  0.00           O  
HETATM   10  C8  UNL     1      -2.529   2.042   0.820  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.488   1.335   1.629  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.952   0.051   1.009  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.497  -1.086   1.889  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.580   0.005  -0.333  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.758  -0.131  -1.367  1.00  0.00           C  
HETATM   16  C14 UNL     1       0.736  -0.230  -1.235  1.00  0.00           C  
HETATM   17  C15 UNL     1       1.174   0.618  -0.051  1.00  0.00           C  
HETATM   18  C16 UNL     1       2.661   0.800   0.003  1.00  0.00           C  
HETATM   19  C17 UNL     1       2.850   2.087   0.848  1.00  0.00           C  
HETATM   20  C18 UNL     1       3.237   1.131  -1.336  1.00  0.00           C  
HETATM   21  C19 UNL     1       3.910   0.111  -2.135  1.00  0.00           C  
HETATM   22  O3  UNL     1       5.004   0.694  -2.841  1.00  0.00           O  
HETATM   23  C20 UNL     1       4.513  -1.054  -1.398  1.00  0.00           C  
HETATM   24  O4  UNL     1       5.774  -1.415  -1.890  1.00  0.00           O  
HETATM   25  C21 UNL     1       4.666  -0.735   0.038  1.00  0.00           C  
HETATM   26  C22 UNL     1       5.731   0.323   0.206  1.00  0.00           C  
HETATM   27  C23 UNL     1       5.187  -1.978   0.751  1.00  0.00           C  
HETATM   28  O5  UNL     1       6.430  -2.255   0.128  1.00  0.00           O  
HETATM   29  C24 UNL     1       3.362  -0.325   0.705  1.00  0.00           C  
HETATM   30  C25 UNL     1       2.552  -1.535   0.934  1.00  0.00           C  
HETATM   31  C26 UNL     1       1.111  -1.421   1.189  1.00  0.00           C  
HETATM   32  C27 UNL     1       0.519  -0.010   1.125  1.00  0.00           C  
HETATM   33  C28 UNL     1       0.868   0.545   2.477  1.00  0.00           C  
HETATM   34  C29 UNL     1      -3.011   0.175  -0.581  1.00  0.00           C  
HETATM   35  C30 UNL     1      -3.972  -0.919  -0.606  1.00  0.00           C  
HETATM   36  H1  UNL     1      -5.502  -0.377  -3.604  1.00  0.00           H  
HETATM   37  H2  UNL     1      -3.752  -0.639  -3.130  1.00  0.00           H  
HETATM   38  H3  UNL     1      -4.945  -1.929  -2.930  1.00  0.00           H  
HETATM   39  H4  UNL     1      -6.316  -1.568  -0.056  1.00  0.00           H  
HETATM   40  H5  UNL     1      -7.326  -0.670  -1.265  1.00  0.00           H  
HETATM   41  H6  UNL     1      -6.444  -2.168  -1.720  1.00  0.00           H  
HETATM   42  H7  UNL     1      -5.471   1.461  -2.492  1.00  0.00           H  
HETATM   43  H8  UNL     1      -6.451   1.205  -1.054  1.00  0.00           H  
HETATM   44  H9  UNL     1      -5.092   2.721  -0.082  1.00  0.00           H  
HETATM   45  H10 UNL     1      -3.838   2.570  -1.328  1.00  0.00           H  
HETATM   46  H11 UNL     1      -4.806  -0.787   2.715  1.00  0.00           H  
HETATM   47  H12 UNL     1      -2.830   2.931   1.409  1.00  0.00           H  
HETATM   48  H13 UNL     1      -2.004   2.469  -0.086  1.00  0.00           H  
HETATM   49  H14 UNL     1      -0.689   2.132   1.710  1.00  0.00           H  
HETATM   50  H15 UNL     1      -1.806   1.167   2.676  1.00  0.00           H  
HETATM   51  H16 UNL     1      -2.471  -1.414   1.413  1.00  0.00           H  
HETATM   52  H17 UNL     1      -0.914  -1.985   1.908  1.00  0.00           H  
HETATM   53  H18 UNL     1      -1.807  -0.705   2.885  1.00  0.00           H  
HETATM   54  H19 UNL     1      -1.162  -0.179  -2.366  1.00  0.00           H  
HETATM   55  H20 UNL     1       1.136   0.172  -2.186  1.00  0.00           H  
HETATM   56  H21 UNL     1       0.954  -1.276  -1.187  1.00  0.00           H  
HETATM   57  H22 UNL     1       0.758   1.645  -0.286  1.00  0.00           H  
HETATM   58  H23 UNL     1       3.216   1.844   1.865  1.00  0.00           H  
HETATM   59  H24 UNL     1       1.996   2.754   0.786  1.00  0.00           H  
HETATM   60  H25 UNL     1       3.707   2.696   0.422  1.00  0.00           H  
HETATM   61  H26 UNL     1       2.450   1.635  -1.941  1.00  0.00           H  
HETATM   62  H27 UNL     1       3.990   1.981  -1.197  1.00  0.00           H  
HETATM   63  H28 UNL     1       3.294  -0.265  -2.980  1.00  0.00           H  
HETATM   64  H29 UNL     1       4.972   1.693  -2.741  1.00  0.00           H  
HETATM   65  H30 UNL     1       3.864  -1.940  -1.593  1.00  0.00           H  
HETATM   66  H31 UNL     1       6.241  -0.695  -2.343  1.00  0.00           H  
HETATM   67  H32 UNL     1       5.452   1.124   0.901  1.00  0.00           H  
HETATM   68  H33 UNL     1       6.030   0.803  -0.748  1.00  0.00           H  
HETATM   69  H34 UNL     1       6.696  -0.101   0.616  1.00  0.00           H  
HETATM   70  H35 UNL     1       5.432  -1.775   1.812  1.00  0.00           H  
HETATM   71  H36 UNL     1       4.584  -2.867   0.592  1.00  0.00           H  
HETATM   72  H37 UNL     1       6.576  -3.222   0.028  1.00  0.00           H  
HETATM   73  H38 UNL     1       3.742   0.053   1.702  1.00  0.00           H  
HETATM   74  H39 UNL     1       3.097  -2.105   1.756  1.00  0.00           H  
HETATM   75  H40 UNL     1       2.725  -2.241   0.063  1.00  0.00           H  
HETATM   76  H41 UNL     1       0.972  -1.813   2.248  1.00  0.00           H  
HETATM   77  H42 UNL     1       0.536  -2.144   0.575  1.00  0.00           H  
HETATM   78  H43 UNL     1       0.012   0.237   3.153  1.00  0.00           H  
HETATM   79  H44 UNL     1       0.974   1.605   2.591  1.00  0.00           H  
HETATM   80  H45 UNL     1       1.724   0.052   2.971  1.00  0.00           H  
HETATM   81  H46 UNL     1      -3.065   0.573  -1.671  1.00  0.00           H  
HETATM   82  H47 UNL     1      -3.625  -1.883  -0.980  1.00  0.00           H  
HETATM   83  H48 UNL     1      -4.517  -1.137   0.364  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    4   35
CONECT    3   39   40   41
CONECT    4    5   42   43
CONECT    5    6   44   45
CONECT    6    7   10   34
CONECT    7    8    8    9
CONECT    9   46
CONECT   10   11   47   48
CONECT   11   12   49   50
CONECT   12   13   14   32
CONECT   13   51   52   53
CONECT   14   15   15   34
CONECT   15   16   54
CONECT   16   17   55   56
CONECT   17   18   32   57
CONECT   18   19   20   29
CONECT   19   58   59   60
CONECT   20   21   61   62
CONECT   21   22   23   63
CONECT   22   64
CONECT   23   24   25   65
CONECT   24   66
CONECT   25   26   27   29
CONECT   26   67   68   69
CONECT   27   28   70   71
CONECT   28   72
CONECT   29   30   73
CONECT   30   31   74   75
CONECT   31   32   76   77
CONECT   32   33
CONECT   33   78   79   80
CONECT   34   35   81
CONECT   35   82   83
END

HMDB0034502
     RDKit          3D
Arjunolic acid
 83 87  0  0  0  0  0  0  0  0999 V2000
   -4.7913   -0.8290   -2.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1620   -0.4056   -1.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3964   -1.2571   -1.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3990    1.0324   -1.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5285    1.9790   -0.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6517    1.2245    0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6043    0.7648    1.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8797    0.9161    1.1922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3864    0.1143    2.5279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5289    2.0424    0.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4880    1.3347    1.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9516    0.0514    1.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4975   -1.0860    1.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5798    0.0053   -0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7576   -0.1311   -1.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7359   -0.2297   -1.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738    0.6178   -0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6615    0.8003    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8496    2.0867    0.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2369    1.1313   -1.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9100    0.1114   -2.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0043    0.6936   -2.8406 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5134   -1.0538   -1.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7738   -1.4148   -1.8902 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6656   -0.7347    0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7310    0.3227    0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1874   -1.9776    0.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4296   -2.2553    0.1284 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3618   -0.3253    0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5524   -1.5346    0.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1114   -1.4206    1.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5186   -0.0098    1.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    0.5450    2.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0108    0.1745   -0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9721   -0.9191   -0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5018   -0.3770   -3.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7517   -0.6394   -3.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9453   -1.9292   -2.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3157   -1.5682   -0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3257   -0.6705   -1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4439   -2.1680   -1.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4709    1.4612   -2.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4508    1.2051   -1.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0917    2.7210   -0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8379    2.5698   -1.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8055   -0.7867    2.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8295    2.9305    1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0040    2.4694   -0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6891    2.1325    1.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8063    1.1672    2.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4710   -1.4137    1.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136   -1.9854    1.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8066   -0.7054    2.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1621   -0.1791   -2.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1359    0.1724   -2.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9537   -1.2764   -1.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7579    1.6448   -0.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164    1.8438    1.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9963    2.7538    0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7066    2.6956    0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503    1.6346   -1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9904    1.9812   -1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2943   -0.2654   -2.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9724    1.6925   -2.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8638   -1.9398   -1.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2406   -0.6953   -2.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4523    1.1236    0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0295    0.8028   -0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6960   -0.1013    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4324   -1.7746    1.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5836   -2.8665    0.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5763   -3.2222    0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7420    0.0532    1.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0975   -2.1049    1.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7249   -2.2407    0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9722   -1.8127    2.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5358   -2.1436    0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0121    0.2373    3.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9736    1.6050    2.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7241    0.0516    2.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0650    0.5726   -1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6247   -1.8826   -0.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5165   -1.1372    0.3644 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  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 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
 27 28  1  0
 25 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 14 34  1  0
 34 35  1  0
 35  2  1  0
 34  6  1  0
 32 12  1  0
 32 17  1  0
 29 18  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 13 51  1  0
 13 52  1  0
 13 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 19 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 22 64  1  0
 23 65  1  0
 24 66  1  0
 26 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 31 76  1  0
 31 77  1  0
 33 78  1  0
 33 79  1  0
 33 80  1  0
 34 81  1  0
 35 82  1  0
 35 83  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Arjunolate	Generator
2,3,23-Trihydroxyolean-12-en-28-Oic acid	HMDB
10,11-Dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate	Generator
Arjunolic acid	MeSH

Chemical Formula

C₃₀H₄₈O₅

Average Molecular Weight

488.6991

Monoisotopic Molecular Weight

488.350174646

IUPAC Name

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

Traditional Name

10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

CAS Registry Number

465-00-9

SMILES

CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)C2C1)C(O)=O

InChI Identifier

InChI=1S/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)

InChI Key

RWNHLTKFBKYDOJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
12-hydroxysteroid
Hydroxysteroid
Steroid
Cyclic alcohol
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Organooxygen compound
Primary alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0034502)
Cell membrane (HMDB: HMDB0034502)

Cellular substructure

Extracellular (HMDB: HMDB0034502)
Membrane (HMDB: HMDB0034502)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034502)

Source

Endogenous

Endogenous (HMDB: HMDB0034502)

Plant

Plant (HMDB: HMDB0034502)

Animal

Animal (HMDB: HMDB0034502)

Exogenous

Food

Food (HMDB: HMDB0034502)

Fruit

Tropical fruit

Guava (FooDB: FOOD00150)

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0034502)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0034502)

Cellular process

Cell signaling (HMDB: HMDB0034502)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0034502)

Role

Biological role

anti carcinogenic (HMDB: HMDB0034502)
anti Epstein-Barr virus (HMDB: HMDB0034502)
antitumor (HMDB: HMDB0034502)
cardioprotective (HMDB: HMDB0034502)
Membrane stabilizer (HMDB: HMDB0034502)

Nutrient

Nutrient (HMDB: HMDB0034502)

Industrial application

Manufacturing industry

Material processing agent

Coloring agent

Fluorescent agent

antineoplastic agent (HMDB: HMDB0034502)

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034502)

Emulsifier (HMDB: HMDB0034502)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	337 - 340 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.056 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0097 g/L	ALOGPS
logP	5.13	ALOGPS
logP	4.24	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	4.74	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	2	ChemAxon
Refractivity	136.76 m³·mol⁻¹	ChemAxon
Polarizability	57.09 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
DarkChem	[M+H]+	212.436	31661259
DarkChem	[M-H]-	202.034	31661259
DeepCCS	[M-2H]-	250.017	30932474
DeepCCS	[M+Na]+	225.538	30932474
AllCCS	[M+H]+	218.3	32859911
AllCCS	[M+H-H2O]+	216.8	32859911
AllCCS	[M+NH4]+	219.7	32859911
AllCCS	[M+Na]+	220.1	32859911
AllCCS	[M-H]-	213.6	32859911
AllCCS	[M+Na-2H]-	215.9	32859911
AllCCS	[M+HCOO]-	218.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Arjunolic acid	CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)C2C1)C(O)=O	3029.1	Standard polar	33892256
Arjunolic acid	CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)C2C1)C(O)=O	3645.8	Standard non polar	33892256
Arjunolic acid	CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)C2C1)C(O)=O	4178.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Arjunolic acid,1TMS,isomer #1	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO)C5CCC43C)C2C1	4121.6	Semi standard non polar	33892256
Arjunolic acid,1TMS,isomer #2	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C1	4117.9	Semi standard non polar	33892256
Arjunolic acid,1TMS,isomer #3	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	4128.1	Semi standard non polar	33892256
Arjunolic acid,1TMS,isomer #4	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1	4038.9	Semi standard non polar	33892256
Arjunolic acid,2TMS,isomer #1	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO)C5CCC43C)C2C1	3949.8	Semi standard non polar	33892256
Arjunolic acid,2TMS,isomer #2	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C1	4077.9	Semi standard non polar	33892256
Arjunolic acid,2TMS,isomer #3	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	4080.8	Semi standard non polar	33892256
Arjunolic acid,2TMS,isomer #4	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C1	3945.1	Semi standard non polar	33892256
Arjunolic acid,2TMS,isomer #5	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	4075.8	Semi standard non polar	33892256
Arjunolic acid,2TMS,isomer #6	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	4007.4	Semi standard non polar	33892256
Arjunolic acid,3TMS,isomer #1	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C1	3880.2	Semi standard non polar	33892256
Arjunolic acid,3TMS,isomer #2	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	3891.8	Semi standard non polar	33892256
Arjunolic acid,3TMS,isomer #3	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	4030.1	Semi standard non polar	33892256
Arjunolic acid,3TMS,isomer #4	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	3881.8	Semi standard non polar	33892256
Arjunolic acid,4TMS,isomer #1	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	3843.4	Semi standard non polar	33892256
Arjunolic acid,1TBDMS,isomer #1	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(CO)C5CCC43C)C2C1	4331.8	Semi standard non polar	33892256
Arjunolic acid,1TBDMS,isomer #2	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC43C)C2C1	4328.7	Semi standard non polar	33892256
Arjunolic acid,1TBDMS,isomer #3	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1	4358.7	Semi standard non polar	33892256
Arjunolic acid,1TBDMS,isomer #4	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1	4282.9	Semi standard non polar	33892256
Arjunolic acid,2TBDMS,isomer #1	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(CO)C5CCC43C)C2C1	4393.9	Semi standard non polar	33892256
Arjunolic acid,2TBDMS,isomer #2	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC43C)C2C1	4497.3	Semi standard non polar	33892256
Arjunolic acid,2TBDMS,isomer #3	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1	4502.6	Semi standard non polar	33892256
Arjunolic acid,2TBDMS,isomer #4	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC43C)C2C1	4394.3	Semi standard non polar	33892256
Arjunolic acid,2TBDMS,isomer #5	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1	4499.0	Semi standard non polar	33892256
Arjunolic acid,2TBDMS,isomer #6	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1	4455.3	Semi standard non polar	33892256
Arjunolic acid,3TBDMS,isomer #1	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC43C)C2C1	4509.2	Semi standard non polar	33892256
Arjunolic acid,3TBDMS,isomer #2	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1	4516.3	Semi standard non polar	33892256
Arjunolic acid,3TBDMS,isomer #3	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1	4653.5	Semi standard non polar	33892256
Arjunolic acid,3TBDMS,isomer #4	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1	4516.7	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 - Arjunolic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fr-1003900000-8a4110776752ebca7a1b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Arjunolic acid GC-MS (2 TMS) - 70eV, Positive	splash10-014i-2001239000-223c9c19034fc554d41e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Arjunolic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Arjunolic 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 - Arjunolic acid 10V, Positive-QTOF	splash10-0fki-0000900000-5a7317ac59a52deffb3c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arjunolic acid 20V, Positive-QTOF	splash10-0umi-0000900000-59243cb1cd5d2f59e092	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arjunolic acid 40V, Positive-QTOF	splash10-004i-3523900000-8c12129ef99b3d47c06f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arjunolic acid 10V, Positive-QTOF	splash10-0fki-0000900000-5a7317ac59a52deffb3c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arjunolic acid 20V, Positive-QTOF	splash10-0umi-0000900000-59243cb1cd5d2f59e092	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arjunolic acid 40V, Positive-QTOF	splash10-004i-3523900000-8c12129ef99b3d47c06f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arjunolic acid 10V, Positive-QTOF	splash10-0fki-0000900000-5a7317ac59a52deffb3c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arjunolic acid 20V, Positive-QTOF	splash10-0umi-0000900000-59243cb1cd5d2f59e092	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arjunolic acid 40V, Positive-QTOF	splash10-004i-3523900000-8c12129ef99b3d47c06f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arjunolic acid 10V, Positive-QTOF	splash10-0fki-0000900000-5a7317ac59a52deffb3c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arjunolic acid 20V, Positive-QTOF	splash10-0umi-0000900000-59243cb1cd5d2f59e092	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arjunolic acid 40V, Positive-QTOF	splash10-004i-3523900000-8c12129ef99b3d47c06f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arjunolic acid 10V, Negative-QTOF	splash10-000i-0000900000-d752851b33f1a8c5e020	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arjunolic acid 20V, Negative-QTOF	splash10-02bu-0000900000-1c7dbae0b69f588ab6d1	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arjunolic acid 40V, Negative-QTOF	splash10-03dl-1000900000-a882b64084f20ef67a3f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arjunolic acid 10V, Negative-QTOF	splash10-000i-0000900000-d752851b33f1a8c5e020	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arjunolic acid 20V, Negative-QTOF	splash10-02bu-0000900000-1c7dbae0b69f588ab6d1	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arjunolic acid 40V, Negative-QTOF	splash10-03dl-1000900000-a882b64084f20ef67a3f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arjunolic acid 10V, Negative-QTOF	splash10-000i-0000900000-d752851b33f1a8c5e020	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arjunolic acid 20V, Negative-QTOF	splash10-02bu-0000900000-1c7dbae0b69f588ab6d1	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arjunolic acid 40V, Negative-QTOF	splash10-03dl-1000900000-a882b64084f20ef67a3f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arjunolic acid 10V, Negative-QTOF	splash10-000i-0000900000-d752851b33f1a8c5e020	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arjunolic acid 20V, Negative-QTOF	splash10-02bu-0000900000-1c7dbae0b69f588ab6d1	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arjunolic acid 40V, Negative-QTOF	splash10-03dl-1000900000-a882b64084f20ef67a3f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arjunolic acid 10V, Negative-QTOF	splash10-000i-0000900000-1341db9b6725761823dd	2021-09-22	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

FDB012998

KNApSAcK ID

C00029724

Chemspider ID

4478298

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5320146

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1843511

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 Arjunolic acid (HMDB0034502)

MOL for HMDB0034502 (Arjunolic acid)

3D MOL for HMDB0034502 (Arjunolic acid)

3D SDF for HMDB0034502 (Arjunolic acid)

3D-SDF for HMDB0034502 (Arjunolic acid)

PDB for HMDB0034502 (Arjunolic acid)

3D PDB for HMDB0034502 (Arjunolic acid)

SMILES for HMDB0034502 (Arjunolic acid)

INCHI for HMDB0034502 (Arjunolic acid)

Structure for HMDB0034502 (Arjunolic acid)

3D Structure for HMDB0034502 (Arjunolic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra