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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 02:15:12 UTC

Update Date

2021-09-24 02:15:13 UTC

HMDB ID

HMDB0303485

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Taraxasterol acetate

Description

Taraxasterol acetate, also known as urs-20(30)-en-3-ol acetate, is a member of the class of compounds known as triterpenoids. Triterpenoids are terpene molecules containing six isoprene units. Taraxasterol acetate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Taraxasterol acetate can be found in burdock, which makes taraxasterol acetate a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241218582D          

 34 38  0  0  0  0            999 V2000
    1.1255    2.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5214    2.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 34  1  0  0  0  0
M  END

HMDB0303485
     RDKit          3D
Taraxasterol acetate
 86 90  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 02241218582D          

 34 38  0  0  0  0            999 V2000
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   -2.6083   -0.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9378    0.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4985   -2.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2124   -2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9263   -2.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 28 33  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>
HMDB0303485

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2C3CCC4C5(C)CCC(OC(C)=O)C(C)(C)C5CCC4(C)C3(C)CCC2(C)CCC1=C

> <INCHI_IDENTIFIER>
InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h21,23-27H,1,10-19H2,2-9H3

> <INCHI_KEY>
SFEUTIOWNUGQMZ-UHFFFAOYSA-N

> <FORMULA>
C32H52O2

> <MOLECULAR_WEIGHT>
468.7541

> <EXACT_MASS>
468.396730908

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
58.30294826337463

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-docosahydropicen-3-yl acetate

> <ALOGPS_LOGP>
6.42

> <JCHEM_LOGP>
7.889171891333334

> <ALOGPS_LOGS>
-6.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.00377816438925

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
140.05980000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.48e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-hexadecahydropicen-3-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0303485
     RDKit          3D
Taraxasterol acetate
 86 90  0  0  0  0  0  0  0  0999 V2000
   -6.2186   -0.3986   -2.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6179   -0.1937   -1.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3602    0.3305   -0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6678   -0.1233    0.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3259    0.6155    0.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7271    2.0692    1.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5192    0.1564    2.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1960   -0.4443    1.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3678    0.3174    0.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9246    1.5302    1.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1666    0.7802   -0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6070    0.3307   -1.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1424    0.8149   -1.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5472   -0.2438   -0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0471   -0.0796   -0.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5268   -0.4781   -2.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5116    1.3362   -0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251    1.5510    0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6746    0.4948    0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6445    0.7976   -0.6629 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9412    1.2024   -0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9443    1.5155   -1.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2560    1.3007    0.8519 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1787   -0.9041    0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5386   -1.6322    1.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9720   -1.6424   -0.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6973   -1.0648    0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0828   -1.1182    1.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444   -0.2515    1.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1259   -0.4860    0.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4968   -1.9732    0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6257    0.5605   -0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1473   -0.4816   -1.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0299   -1.8991   -1.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7245   -0.7839   -3.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2829   -0.1731   -2.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4393    0.0794   -0.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3284    1.4508   -0.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2942    0.2596    1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5934   -1.1913    1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7887    2.2091    1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4337    2.7343    0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2062    2.4657    2.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1196   -0.6292    2.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3911    0.9500    2.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3104   -1.5001    1.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6308   -0.4225    2.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2394    2.1913    1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8801    2.1261    1.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6714    1.2320    2.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9572    1.9022   -0.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5803   -0.7356   -1.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0765    0.9191   -2.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1586    1.8081   -1.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1603    0.8712   -2.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3812   -1.1776   -1.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2950   -1.5167   -2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0093    0.1354   -3.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5895   -0.1868   -2.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7833    1.8321   -1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6438    1.9380   -0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2386    1.7374    1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1505    2.5149    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2199    0.6652    1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5277    0.6054   -1.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6861    2.2113   -0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5015    2.0290   -2.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5198   -2.1860    1.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7748   -0.8972    2.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8161   -2.4010    1.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3199   -2.2782   -1.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6307   -0.9636   -1.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7047   -2.3765   -0.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6061   -2.0704   -0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7782   -2.1614    1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7635   -0.7225    2.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0924    0.7930    1.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3895   -0.6085    2.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4599   -2.3059    1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529   -2.5272    0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3636   -2.2503    0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0499    1.4904   -0.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7109   -0.2535   -2.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9690   -2.4991   -1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2929   -2.3773   -1.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7478   -2.2449   -0.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 19 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 33  2  1  0
 32  5  1  0
 30  9  1  0
 30 14  1  0
 27 15  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  6 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
 10 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 16 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 22 65  1  0
 22 66  1  0
 22 67  1  0
 25 68  1  0
 25 69  1  0
 25 70  1  0
 26 71  1  0
 26 72  1  0
 26 73  1  0
 27 74  1  0
 28 75  1  0
 28 76  1  0
 29 77  1  0
 29 78  1  0
 31 79  1  0
 31 80  1  0
 31 81  1  0
 32 82  1  0
 33 83  1  0
 34 84  1  0
 34 85  1  0
 34 86  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  C   UNK     0       2.101   4.664   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.973   3.844   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.666   2.409   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.052   3.844   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.331  -0.461   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.434   1.178   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.203   1.793   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.768   1.589   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.589   2.819   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.664  -0.051   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.664   1.589   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.331   2.511   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.998   1.691   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.101   0.154   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.768  -0.563   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.563   0.154   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.896  -0.871   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.768  -2.101   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.329   1.486   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.996   2.306   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.996   3.741   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.869   4.664   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.536   3.946   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.536   5.586   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.203  -2.511   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.434  -3.229   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.869  -2.409   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -6.099  -3.331   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -6.407  -1.076   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.869  -0.871   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.484   0.563   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.664  -5.586   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -5.996  -4.766   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.329  -5.586   0.000  0.00  0.00           C+0
CONECT    1    2   23                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8   13                                             
CONECT    4    3                                                            
CONECT    5    6   17   30                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    3    7    9   16                                             
CONECT    9    8                                                            
CONECT   10   11                                                            
CONECT   11   10   12   20                                                  
CONECT   12   11   13   23                                                  
CONECT   13    3   12   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16    8   15   17                                                  
CONECT   17    5   16   18   25                                             
CONECT   18   17                                                            
CONECT   19   20                                                            
CONECT   20   11   19   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23    1   12   22   24                                             
CONECT   24   23                                                            
CONECT   25   17   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   33                                                       
CONECT   29   30                                                            
CONECT   30    5   27   29   31                                             
CONECT   31   30                                                            
CONECT   32   33                                                            
CONECT   33   28   32   34                                                  
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

COMPND    HMDB0303485
HETATM    1  C1  UNL     1      -6.219  -0.399  -2.690  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.618  -0.194  -1.547  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.360   0.331  -0.389  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.668  -0.123   0.854  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.326   0.615   0.916  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.727   2.069   1.229  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.519   0.156   2.078  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.196  -0.444   1.812  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.368   0.317   0.768  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.925   1.530   1.622  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.167   0.780  -0.384  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.607   0.331  -1.738  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.142   0.815  -1.668  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.547  -0.244  -0.844  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.047  -0.080  -0.842  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.527  -0.478  -2.254  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.512   1.336  -0.663  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.625   1.551   0.271  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.675   0.495   0.332  1.00  0.00           C  
HETATM   20  O1  UNL     1       5.645   0.798  -0.663  1.00  0.00           O  
HETATM   21  C20 UNL     1       6.941   1.202  -0.381  1.00  0.00           C  
HETATM   22  C21 UNL     1       7.944   1.516  -1.433  1.00  0.00           C  
HETATM   23  O2  UNL     1       7.256   1.301   0.852  1.00  0.00           O  
HETATM   24  C22 UNL     1       4.179  -0.904   0.252  1.00  0.00           C  
HETATM   25  C23 UNL     1       4.539  -1.632   1.558  1.00  0.00           C  
HETATM   26  C24 UNL     1       4.972  -1.642  -0.832  1.00  0.00           C  
HETATM   27  C25 UNL     1       2.697  -1.065   0.079  1.00  0.00           C  
HETATM   28  C26 UNL     1       2.083  -1.118   1.437  1.00  0.00           C  
HETATM   29  C27 UNL     1       0.844  -0.251   1.600  1.00  0.00           C  
HETATM   30  C28 UNL     1      -0.126  -0.486   0.443  1.00  0.00           C  
HETATM   31  C29 UNL     1      -0.497  -1.973   0.604  1.00  0.00           C  
HETATM   32  C30 UNL     1      -3.626   0.561  -0.415  1.00  0.00           C  
HETATM   33  C31 UNL     1      -4.147  -0.482  -1.359  1.00  0.00           C  
HETATM   34  C32 UNL     1      -4.030  -1.899  -1.071  1.00  0.00           C  
HETATM   35  H1  UNL     1      -5.725  -0.784  -3.581  1.00  0.00           H  
HETATM   36  H2  UNL     1      -7.283  -0.173  -2.769  1.00  0.00           H  
HETATM   37  H3  UNL     1      -7.439   0.079  -0.412  1.00  0.00           H  
HETATM   38  H4  UNL     1      -6.328   1.451  -0.402  1.00  0.00           H  
HETATM   39  H5  UNL     1      -6.294   0.260   1.716  1.00  0.00           H  
HETATM   40  H6  UNL     1      -5.593  -1.191   1.001  1.00  0.00           H  
HETATM   41  H7  UNL     1      -5.789   2.209   1.397  1.00  0.00           H  
HETATM   42  H8  UNL     1      -4.434   2.734   0.378  1.00  0.00           H  
HETATM   43  H9  UNL     1      -4.206   2.466   2.122  1.00  0.00           H  
HETATM   44  H10 UNL     1      -4.120  -0.629   2.629  1.00  0.00           H  
HETATM   45  H11 UNL     1      -3.391   0.950   2.876  1.00  0.00           H  
HETATM   46  H12 UNL     1      -2.310  -1.500   1.619  1.00  0.00           H  
HETATM   47  H13 UNL     1      -1.631  -0.423   2.799  1.00  0.00           H  
HETATM   48  H14 UNL     1      -0.239   2.191   1.115  1.00  0.00           H  
HETATM   49  H15 UNL     1      -1.880   2.126   1.732  1.00  0.00           H  
HETATM   50  H16 UNL     1      -0.671   1.232   2.648  1.00  0.00           H  
HETATM   51  H17 UNL     1      -1.957   1.902  -0.464  1.00  0.00           H  
HETATM   52  H18 UNL     1      -1.580  -0.736  -1.886  1.00  0.00           H  
HETATM   53  H19 UNL     1      -2.076   0.919  -2.537  1.00  0.00           H  
HETATM   54  H20 UNL     1      -0.159   1.808  -1.246  1.00  0.00           H  
HETATM   55  H21 UNL     1       0.160   0.871  -2.705  1.00  0.00           H  
HETATM   56  H22 UNL     1       0.381  -1.178  -1.475  1.00  0.00           H  
HETATM   57  H23 UNL     1       2.295  -1.517  -2.484  1.00  0.00           H  
HETATM   58  H24 UNL     1       2.009   0.135  -3.039  1.00  0.00           H  
HETATM   59  H25 UNL     1       3.589  -0.187  -2.370  1.00  0.00           H  
HETATM   60  H26 UNL     1       2.783   1.832  -1.644  1.00  0.00           H  
HETATM   61  H27 UNL     1       1.644   1.938  -0.315  1.00  0.00           H  
HETATM   62  H28 UNL     1       3.239   1.737   1.294  1.00  0.00           H  
HETATM   63  H29 UNL     1       4.151   2.515   0.002  1.00  0.00           H  
HETATM   64  H30 UNL     1       5.220   0.665   1.311  1.00  0.00           H  
HETATM   65  H31 UNL     1       8.528   0.605  -1.717  1.00  0.00           H  
HETATM   66  H32 UNL     1       8.686   2.211  -0.966  1.00  0.00           H  
HETATM   67  H33 UNL     1       7.502   2.029  -2.309  1.00  0.00           H  
HETATM   68  H34 UNL     1       5.520  -2.186   1.444  1.00  0.00           H  
HETATM   69  H35 UNL     1       4.775  -0.897   2.371  1.00  0.00           H  
HETATM   70  H36 UNL     1       3.816  -2.401   1.826  1.00  0.00           H  
HETATM   71  H37 UNL     1       4.320  -2.278  -1.460  1.00  0.00           H  
HETATM   72  H38 UNL     1       5.631  -0.964  -1.412  1.00  0.00           H  
HETATM   73  H39 UNL     1       5.705  -2.376  -0.379  1.00  0.00           H  
HETATM   74  H40 UNL     1       2.606  -2.070  -0.439  1.00  0.00           H  
HETATM   75  H41 UNL     1       1.778  -2.161   1.716  1.00  0.00           H  
HETATM   76  H42 UNL     1       2.764  -0.722   2.250  1.00  0.00           H  
HETATM   77  H43 UNL     1       1.092   0.793   1.748  1.00  0.00           H  
HETATM   78  H44 UNL     1       0.390  -0.609   2.569  1.00  0.00           H  
HETATM   79  H45 UNL     1      -0.460  -2.306   1.637  1.00  0.00           H  
HETATM   80  H46 UNL     1       0.353  -2.527   0.100  1.00  0.00           H  
HETATM   81  H47 UNL     1      -1.364  -2.250   0.005  1.00  0.00           H  
HETATM   82  H48 UNL     1      -4.050   1.490  -0.948  1.00  0.00           H  
HETATM   83  H49 UNL     1      -3.711  -0.254  -2.356  1.00  0.00           H  
HETATM   84  H50 UNL     1      -4.969  -2.499  -1.312  1.00  0.00           H  
HETATM   85  H51 UNL     1      -3.293  -2.377  -1.781  1.00  0.00           H  
HETATM   86  H52 UNL     1      -3.748  -2.245  -0.081  1.00  0.00           H  
CONECT    1    2    2   35   36
CONECT    2    3   33
CONECT    3    4   37   38
CONECT    4    5   39   40
CONECT    5    6    7   32
CONECT    6   41   42   43
CONECT    7    8   44   45
CONECT    8    9   46   47
CONECT    9   10   11   30
CONECT   10   48   49   50
CONECT   11   12   32   51
CONECT   12   13   52   53
CONECT   13   14   54   55
CONECT   14   15   30   56
CONECT   15   16   17   27
CONECT   16   57   58   59
CONECT   17   18   60   61
CONECT   18   19   62   63
CONECT   19   20   24   64
CONECT   20   21
CONECT   21   22   23   23
CONECT   22   65   66   67
CONECT   24   25   26   27
CONECT   25   68   69   70
CONECT   26   71   72   73
CONECT   27   28   74
CONECT   28   29   75   76
CONECT   29   30   77   78
CONECT   30   31
CONECT   31   79   80   81
CONECT   32   33   82
CONECT   33   34   83
CONECT   34   84   85   86
END

HMDB0303485
     RDKit          3D
Taraxasterol acetate
 86 90  0  0  0  0  0  0  0  0999 V2000
   -6.2186   -0.3986   -2.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6179   -0.1937   -1.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3602    0.3305   -0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6678   -0.1233    0.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3259    0.6155    0.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7271    2.0692    1.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5192    0.1564    2.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1960   -0.4443    1.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3678    0.3174    0.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9246    1.5302    1.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1666    0.7802   -0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6070    0.3307   -1.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1424    0.8149   -1.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5472   -0.2438   -0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0471   -0.0796   -0.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5268   -0.4781   -2.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5116    1.3362   -0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251    1.5510    0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6746    0.4948    0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6445    0.7976   -0.6629 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9412    1.2024   -0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9443    1.5155   -1.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2560    1.3007    0.8519 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1787   -0.9041    0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5386   -1.6322    1.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9720   -1.6424   -0.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6973   -1.0648    0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0828   -1.1182    1.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444   -0.2515    1.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1259   -0.4860    0.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4968   -1.9732    0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6257    0.5605   -0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1473   -0.4816   -1.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0299   -1.8991   -1.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7245   -0.7839   -3.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2829   -0.1731   -2.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4393    0.0794   -0.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3284    1.4508   -0.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2942    0.2596    1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5934   -1.1913    1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7887    2.2091    1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4337    2.7343    0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2062    2.4657    2.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1196   -0.6292    2.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3911    0.9500    2.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3104   -1.5001    1.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6308   -0.4225    2.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2394    2.1913    1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8801    2.1261    1.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6714    1.2320    2.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9572    1.9022   -0.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5803   -0.7356   -1.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0765    0.9191   -2.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1586    1.8081   -1.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1603    0.8712   -2.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3812   -1.1776   -1.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2950   -1.5167   -2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0093    0.1354   -3.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5895   -0.1868   -2.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7833    1.8321   -1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6438    1.9380   -0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2386    1.7374    1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1505    2.5149    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2199    0.6652    1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5277    0.6054   -1.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6861    2.2113   -0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5015    2.0290   -2.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5198   -2.1860    1.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7748   -0.8972    2.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8161   -2.4010    1.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3199   -2.2782   -1.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6307   -0.9636   -1.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7047   -2.3765   -0.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6061   -2.0704   -0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7782   -2.1614    1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7635   -0.7225    2.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0924    0.7930    1.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3895   -0.6085    2.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4599   -2.3059    1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529   -2.5272    0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3636   -2.2503    0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0499    1.4904   -0.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7109   -0.2535   -2.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9690   -2.4991   -1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2929   -2.3773   -1.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7478   -2.2449   -0.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 19 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 33  2  1  0
 32  5  1  0
 30  9  1  0
 30 14  1  0
 27 15  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  6 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
 10 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 16 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4,4,6a,6b,8a,12,14b-Heptamethyl-11-methylidene-docosahydropicen-3-yl acetic acid	Generator
Taraxasterol acetic acid	Generator
Taraxasteryl acetate	MeSH
Urs-20(30)-en-3-ol acetate	MeSH

Chemical Formula

C₃₂H₅₂O₂

Average Molecular Weight

468.7541

Monoisotopic Molecular Weight

468.396730908

IUPAC Name

4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-docosahydropicen-3-yl acetate

Traditional Name

4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-hexadecahydropicen-3-yl acetate

CAS Registry Number

Not Available

SMILES

CC1C2C3CCC4C5(C)CCC(OC(C)=O)C(C)(C)C5CCC4(C)C3(C)CCC2(C)CCC1=C

InChI Identifier

InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h21,23-27H,1,10-19H2,2-9H3

InChI Key

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

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Burdock (FooDB: FOOD00017)

Process

Not Available

Role

Biological role

anti edemic (HMDB: HMDB0303485)
anti inflammatory (HMDB: HMDB0303485)

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	6.42	ALOGPS
logP	7.89	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	140.06 m³·mol⁻¹	ChemAxon
Polarizability	58.3 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	224.708	32859911
AllCCS	[M+H-H2O]+	223.15	32859911
AllCCS	[M+Na]+	226.542	32859911
AllCCS	[M+NH4]+	226.135	32859911
AllCCS	[M-H]-	214.715	32859911
AllCCS	[M+Na-2H]-	217.051	32859911
AllCCS	[M+HCOO]-	219.77	32859911
DeepCCS	[M+H]+	221.785	30932474
DeepCCS	[M-H]-	219.427	30932474
DeepCCS	[M-2H]-	252.916	30932474
DeepCCS	[M+Na]+	228.144	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 - Taraxasterol acetate 10V, Positive-QTOF	splash10-016r-0000900000-cfae7aeb2d3b557e024d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taraxasterol acetate 20V, Positive-QTOF	splash10-0ar0-2234900000-de35cb98df0f2b3002c1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taraxasterol acetate 40V, Positive-QTOF	splash10-0fur-2439300000-64b93bbe798c7f97783d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taraxasterol acetate 10V, Negative-QTOF	splash10-016r-0000900000-10ab2eb0400ea7150fe7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taraxasterol acetate 20V, Negative-QTOF	splash10-00or-2000900000-50fdd4b42edd7c2db473	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taraxasterol acetate 40V, Negative-QTOF	splash10-0a4i-5001900000-b12c447a4a03f7fd77b3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taraxasterol acetate 10V, Positive-QTOF	splash10-0aor-0001900000-86945c1d1875072d80c2	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taraxasterol acetate 20V, Positive-QTOF	splash10-0aba-0981400000-3e427230187868ea4918	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taraxasterol acetate 40V, Positive-QTOF	splash10-000i-1911000000-2c6521262daa3c34a7c2	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taraxasterol acetate 10V, Negative-QTOF	splash10-0aor-9000800000-bdf2d6e4af381756897a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taraxasterol acetate 20V, Negative-QTOF	splash10-0a4i-9000200000-4f34c5596a771f08da2a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taraxasterol acetate 40V, Negative-QTOF	splash10-066r-6000900000-2f3839061d81c3fa9cce	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

FDB014604

KNApSAcK ID

Not Available

Chemspider ID

305434

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

344468

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 Taraxasterol acetate (HMDB0303485)

MOL for HMDB0303485 (Taraxasterol acetate)

3D MOL for HMDB0303485 (Taraxasterol acetate)

3D SDF for HMDB0303485 (Taraxasterol acetate)

3D-SDF for HMDB0303485 (Taraxasterol acetate)

PDB for HMDB0303485 (Taraxasterol acetate)

3D PDB for HMDB0303485 (Taraxasterol acetate)

SMILES for HMDB0303485 (Taraxasterol acetate)

INCHI for HMDB0303485 (Taraxasterol acetate)

Structure for HMDB0303485 (Taraxasterol acetate)

3D Structure for HMDB0303485 (Taraxasterol acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra