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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:04:21 UTC

Update Date

2022-03-07 02:56:37 UTC

HMDB ID

HMDB0040516

Secondary Accession Numbers

HMDB40516

Metabolite Identification

Common Name

Bauerenyl acetate

Description

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

Structure

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


  Mrv0541 05061311542D          

 34 38  0  0  0  0            999 V2000
   -0.8250    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2192    0.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1377    0.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5375    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0125    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000    0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 13  1  0  0  0  0
 19 18  1  0  0  0  0
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 28 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29  6  1  0  0  0  0
 29 15  1  0  0  0  0
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 30  7  1  0  0  0  0
 30 16  1  0  0  0  0
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 31 19  1  0  0  0  0
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 32 17  1  0  0  0  0
 32 27  1  0  0  0  0
 32 31  1  0  0  0  0
 33 22  2  0  0  0  0
 34 22  1  0  0  0  0
 34 26  1  0  0  0  0
M  END

HMDB0040516
     RDKit          3D
Bauerenyl acetate
 86 90  0  0  0  0  0  0  0  0999 V2000
    8.3570    1.3271   -1.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8981    1.1143   -1.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061311542D          

 34 38  0  0  0  0            999 V2000
   -0.8250    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 14  1  0  0  0  0
 17 13  1  0  0  0  0
 19 18  1  0  0  0  0
 20  1  1  0  0  0  0
 20 12  1  0  0  0  0
 21  2  1  0  0  0  0
 21 20  1  0  0  0  0
 22  3  1  0  0  0  0
 23 13  1  0  0  0  0
 24 10  2  0  0  0  0
 24 23  1  0  0  0  0
 25 11  1  0  0  0  0
 26 14  1  0  0  0  0
 27 21  1  0  0  0  0
 28  4  1  0  0  0  0
 28  5  1  0  0  0  0
 28 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29  6  1  0  0  0  0
 29 15  1  0  0  0  0
 29 18  1  0  0  0  0
 29 27  1  0  0  0  0
 30  7  1  0  0  0  0
 30 16  1  0  0  0  0
 30 23  1  0  0  0  0
 30 25  1  0  0  0  0
 31  8  1  0  0  0  0
 31 19  1  0  0  0  0
 31 24  1  0  0  0  0
 32  9  1  0  0  0  0
 32 17  1  0  0  0  0
 32 27  1  0  0  0  0
 32 31  1  0  0  0  0
 33 22  2  0  0  0  0
 34 22  1  0  0  0  0
 34 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040516

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCC2(C)CCC3(C)C4=CCC5C(C)(C)C(CCC5(C)C4CCC3(C)C2C1C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)24-10-11-25-28(4,5)26(34-22(3)33)14-16-30(25,7)23(24)13-17-32(31,9)27(29)21(20)2/h10,20-21,23,25-27H,11-19H2,1-9H3

> <INCHI_KEY>
DTHUXXMWYWKQKX-UHFFFAOYSA-N

> <FORMULA>
C32H52O2

> <MOLECULAR_WEIGHT>
468.7541

> <EXACT_MASS>
468.396730908

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
58.520529155654984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,4,6b,8a,11,12,12b,14b-octamethyl-1,2,3,4,4a,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicen-3-yl acetate

> <ALOGPS_LOGP>
7.55

> <JCHEM_LOGP>
7.8312382209999996

> <ALOGPS_LOGS>
-7.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0037785207806325

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
141.13229999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.20e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,4,6b,8a,11,12,12b,14b-octamethyl-2,3,4a,5,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0040516
     RDKit          3D
Bauerenyl acetate
 86 90  0  0  0  0  0  0  0  0999 V2000
    8.3570    1.3271   -1.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8981    1.1143   -1.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3423    1.1391   -2.9002 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0786    0.8883   -0.6718 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6621    0.6853   -0.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0059    1.8597   -0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5109    1.6829    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2567    0.4042    0.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0116    0.6180    2.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8147    0.2319    1.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0974    1.4868    0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4272    1.3723    0.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8705    0.1726    0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0472    0.3503   -1.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3416    0.1508   -0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2222    1.1663    0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5812    1.0991    1.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5019    1.2221   -0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7975    2.6690   -0.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4411    0.4206   -1.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9846   -0.9913   -1.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9614   -1.1796   -0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8384   -1.7586    0.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9929   -2.2174   -0.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6644   -2.2470   -0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3032   -1.0941    0.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6860   -1.3673    2.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1703   -1.0121    0.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8834   -2.0706    0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3943   -2.0739    0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7787   -0.7022    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2530   -0.6527   -0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1296   -1.2123    0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4178   -1.6157   -1.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8126    1.0281   -2.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5830    2.4053   -1.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8136    0.7523   -0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4451    0.7571   -1.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5112    2.2343    0.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1104    2.7251   -0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1130    2.5778    0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1386    1.4721   -1.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0857    0.7167    2.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7062   -0.1579    2.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6263    1.5829    2.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6934    0.2240    2.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3785    2.2865    1.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3412    1.8750   -0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7780    2.2949    0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7099    1.3406    1.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5072   -0.2560   -1.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0168    0.0721   -1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1137    1.3984   -1.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3308    0.6070   -1.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7601    2.1872    0.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6217    1.5457    1.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6157    0.1549    2.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9845    1.7974    2.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4027    0.9764    0.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8621    2.7550   -1.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1964    2.9520   -1.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5978    3.2943    0.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5065    0.3769   -2.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9136    0.9999   -2.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3903   -1.1905   -2.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7657   -1.7463   -1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7886   -1.2425    0.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1930   -2.7377    0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4028   -2.0803    1.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9472   -2.1752   -1.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4855   -3.2258   -0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5080   -3.1770    0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9177   -2.2945   -1.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1136   -2.3950    2.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4180   -0.6902    2.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8321   -1.4225    2.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4770   -3.0392    0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6201   -2.2142    1.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8474   -2.8149   -0.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2709   -0.6202   -1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5552   -1.5954    1.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7361   -2.1058    0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9314   -0.4811    1.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -2.6423   -1.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2949   -1.2909   -2.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5123   -1.6608   -2.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32  5  1  0
 31  8  1  0
 28 10  1  0
 26 13  1  0
 22 15  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  9 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 14 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 20 64  1  0
 21 65  1  0
 21 66  1  0
 23 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  0
 24 71  1  0
 25 72  1  0
 25 73  1  0
 27 74  1  0
 27 75  1  0
 27 76  1  0
 29 77  1  0
 30 78  1  0
 30 79  1  0
 31 80  1  0
 33 81  1  0
 33 82  1  0
 33 83  1  0
 34 84  1  0
 34 85  1  0
 34 86  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.540   5.747   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   5.747   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.630   1.746   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.743   0.230   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.457   1.220   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.413   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.930   4.414   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.620   0.413   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.310   4.414   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.160   0.413   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.700   0.413   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.540   3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.390   4.414   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.010   4.414   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.770   1.746   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.470   4.414   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.850   4.414   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.540   0.413   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.080   0.413   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.770   4.414   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.770   4.414   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.090   1.746   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.160   3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.390   1.746   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.470   1.746   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.780   3.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.540   3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.010   1.746   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.770   1.746   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.700   3.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.850   1.746   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.080   3.080   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      12.320   0.413   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      12.320   3.080   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   21                                                            
CONECT    3   22                                                            
CONECT    4   28                                                            
CONECT    5   28                                                            
CONECT    6   29                                                            
CONECT    7   30                                                            
CONECT    8   31                                                            
CONECT    9   32                                                            
CONECT   10   11   24                                                       
CONECT   11   10   25                                                       
CONECT   12   15   20                                                       
CONECT   13   17   23                                                       
CONECT   14   16   26                                                       
CONECT   15   12   29                                                       
CONECT   16   14   30                                                       
CONECT   17   13   32                                                       
CONECT   18   19   29                                                       
CONECT   19   18   31                                                       
CONECT   20    1   12   21                                                  
CONECT   21    2   20   27                                                  
CONECT   22    3   33   34                                                  
CONECT   23   13   24   30                                                  
CONECT   24   10   23   31                                                  
CONECT   25   11   28   30                                                  
CONECT   26   14   28   34                                                  
CONECT   27   21   29   32                                                  
CONECT   28    4    5   25   26                                             
CONECT   29    6   15   18   27                                             
CONECT   30    7   16   23   25                                             
CONECT   31    8   19   24   32                                             
CONECT   32    9   17   27   31                                             
CONECT   33   22                                                            
CONECT   34   22   26                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

COMPND    HMDB0040516
HETATM    1  C1  UNL     1       8.357   1.327  -1.667  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.898   1.114  -1.751  1.00  0.00           C  
HETATM    3  O1  UNL     1       6.342   1.139  -2.900  1.00  0.00           O  
HETATM    4  O2  UNL     1       6.079   0.888  -0.672  1.00  0.00           O  
HETATM    5  C3  UNL     1       4.662   0.685  -0.791  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.006   1.860  -0.147  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.511   1.683   0.018  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.257   0.404   0.835  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.012   0.618   2.129  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.815   0.232   1.176  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.097   1.487   0.758  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.427   1.372   0.908  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.871   0.173   0.114  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.047   0.350  -1.192  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.342   0.151  -0.209  1.00  0.00           C  
HETATM   16  C14 UNL     1      -4.222   1.166   0.416  1.00  0.00           C  
HETATM   17  C15 UNL     1      -4.581   1.099   1.829  1.00  0.00           C  
HETATM   18  C16 UNL     1      -5.502   1.222  -0.438  1.00  0.00           C  
HETATM   19  C17 UNL     1      -5.797   2.669  -0.875  1.00  0.00           C  
HETATM   20  C18 UNL     1      -5.441   0.421  -1.681  1.00  0.00           C  
HETATM   21  C19 UNL     1      -4.985  -0.991  -1.575  1.00  0.00           C  
HETATM   22  C20 UNL     1      -3.961  -1.180  -0.423  1.00  0.00           C  
HETATM   23  C21 UNL     1      -4.838  -1.759   0.637  1.00  0.00           C  
HETATM   24  C22 UNL     1      -2.993  -2.217  -0.859  1.00  0.00           C  
HETATM   25  C23 UNL     1      -1.664  -2.247  -0.223  1.00  0.00           C  
HETATM   26  C24 UNL     1      -1.303  -1.094   0.680  1.00  0.00           C  
HETATM   27  C25 UNL     1      -1.686  -1.367   2.115  1.00  0.00           C  
HETATM   28  C26 UNL     1       0.170  -1.012   0.741  1.00  0.00           C  
HETATM   29  C27 UNL     1       0.883  -2.071   0.439  1.00  0.00           C  
HETATM   30  C28 UNL     1       2.394  -2.074   0.519  1.00  0.00           C  
HETATM   31  C29 UNL     1       2.779  -0.702   0.006  1.00  0.00           C  
HETATM   32  C30 UNL     1       4.253  -0.653  -0.309  1.00  0.00           C  
HETATM   33  C31 UNL     1       5.130  -1.212   0.780  1.00  0.00           C  
HETATM   34  C32 UNL     1       4.418  -1.616  -1.506  1.00  0.00           C  
HETATM   35  H1  UNL     1       8.813   1.028  -2.643  1.00  0.00           H  
HETATM   36  H2  UNL     1       8.583   2.405  -1.541  1.00  0.00           H  
HETATM   37  H3  UNL     1       8.814   0.752  -0.860  1.00  0.00           H  
HETATM   38  H4  UNL     1       4.445   0.757  -1.897  1.00  0.00           H  
HETATM   39  H5  UNL     1       4.511   2.234   0.766  1.00  0.00           H  
HETATM   40  H6  UNL     1       4.110   2.725  -0.872  1.00  0.00           H  
HETATM   41  H7  UNL     1       2.113   2.578   0.483  1.00  0.00           H  
HETATM   42  H8  UNL     1       2.139   1.472  -1.018  1.00  0.00           H  
HETATM   43  H9  UNL     1       4.086   0.717   2.036  1.00  0.00           H  
HETATM   44  H10 UNL     1       2.706  -0.158   2.891  1.00  0.00           H  
HETATM   45  H11 UNL     1       2.626   1.583   2.551  1.00  0.00           H  
HETATM   46  H12 UNL     1       0.693   0.224   2.316  1.00  0.00           H  
HETATM   47  H13 UNL     1       0.378   2.286   1.498  1.00  0.00           H  
HETATM   48  H14 UNL     1       0.341   1.875  -0.224  1.00  0.00           H  
HETATM   49  H15 UNL     1      -1.778   2.295   0.400  1.00  0.00           H  
HETATM   50  H16 UNL     1      -1.710   1.341   1.963  1.00  0.00           H  
HETATM   51  H17 UNL     1      -1.507  -0.256  -2.000  1.00  0.00           H  
HETATM   52  H18 UNL     1      -0.017   0.072  -1.102  1.00  0.00           H  
HETATM   53  H19 UNL     1      -1.114   1.398  -1.548  1.00  0.00           H  
HETATM   54  H20 UNL     1      -3.331   0.607  -1.275  1.00  0.00           H  
HETATM   55  H21 UNL     1      -3.760   2.187   0.248  1.00  0.00           H  
HETATM   56  H22 UNL     1      -5.622   1.546   1.956  1.00  0.00           H  
HETATM   57  H23 UNL     1      -4.616   0.155   2.345  1.00  0.00           H  
HETATM   58  H24 UNL     1      -3.984   1.797   2.494  1.00  0.00           H  
HETATM   59  H25 UNL     1      -6.403   0.976   0.199  1.00  0.00           H  
HETATM   60  H26 UNL     1      -6.862   2.755  -1.112  1.00  0.00           H  
HETATM   61  H27 UNL     1      -5.196   2.952  -1.740  1.00  0.00           H  
HETATM   62  H28 UNL     1      -5.598   3.294   0.028  1.00  0.00           H  
HETATM   63  H29 UNL     1      -6.506   0.377  -2.063  1.00  0.00           H  
HETATM   64  H30 UNL     1      -4.914   1.000  -2.497  1.00  0.00           H  
HETATM   65  H31 UNL     1      -4.390  -1.190  -2.518  1.00  0.00           H  
HETATM   66  H32 UNL     1      -5.766  -1.746  -1.573  1.00  0.00           H  
HETATM   67  H33 UNL     1      -5.789  -1.242   0.818  1.00  0.00           H  
HETATM   68  H34 UNL     1      -5.193  -2.738   0.165  1.00  0.00           H  
HETATM   69  H35 UNL     1      -4.403  -2.080   1.562  1.00  0.00           H  
HETATM   70  H36 UNL     1      -2.947  -2.175  -1.991  1.00  0.00           H  
HETATM   71  H37 UNL     1      -3.485  -3.226  -0.700  1.00  0.00           H  
HETATM   72  H38 UNL     1      -1.508  -3.177   0.358  1.00  0.00           H  
HETATM   73  H39 UNL     1      -0.918  -2.294  -1.072  1.00  0.00           H  
HETATM   74  H40 UNL     1      -2.114  -2.395   2.139  1.00  0.00           H  
HETATM   75  H41 UNL     1      -2.418  -0.690   2.536  1.00  0.00           H  
HETATM   76  H42 UNL     1      -0.832  -1.422   2.822  1.00  0.00           H  
HETATM   77  H43 UNL     1       0.477  -3.039   0.114  1.00  0.00           H  
HETATM   78  H44 UNL     1       2.620  -2.214   1.596  1.00  0.00           H  
HETATM   79  H45 UNL     1       2.847  -2.815  -0.142  1.00  0.00           H  
HETATM   80  H46 UNL     1       2.271  -0.620  -1.003  1.00  0.00           H  
HETATM   81  H47 UNL     1       4.555  -1.595   1.648  1.00  0.00           H  
HETATM   82  H48 UNL     1       5.736  -2.106   0.442  1.00  0.00           H  
HETATM   83  H49 UNL     1       5.931  -0.481   1.096  1.00  0.00           H  
HETATM   84  H50 UNL     1       4.674  -2.642  -1.127  1.00  0.00           H  
HETATM   85  H51 UNL     1       5.295  -1.291  -2.113  1.00  0.00           H  
HETATM   86  H52 UNL     1       3.512  -1.661  -2.111  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   32   38
CONECT    6    7   39   40
CONECT    7    8   41   42
CONECT    8    9   10   31
CONECT    9   43   44   45
CONECT   10   11   28   46
CONECT   11   12   47   48
CONECT   12   13   49   50
CONECT   13   14   15   26
CONECT   14   51   52   53
CONECT   15   16   22   54
CONECT   16   17   18   55
CONECT   17   56   57   58
CONECT   18   19   20   59
CONECT   19   60   61   62
CONECT   20   21   63   64
CONECT   21   22   65   66
CONECT   22   23   24
CONECT   23   67   68   69
CONECT   24   25   70   71
CONECT   25   26   72   73
CONECT   26   27   28
CONECT   27   74   75   76
CONECT   28   29   29
CONECT   29   30   77
CONECT   30   31   78   79
CONECT   31   32   80
CONECT   32   33   34
CONECT   33   81   82   83
CONECT   34   84   85   86
END

HMDB0040516
     RDKit          3D
Bauerenyl acetate
 86 90  0  0  0  0  0  0  0  0999 V2000
    8.3570    1.3271   -1.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8981    1.1143   -1.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3423    1.1391   -2.9002 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0786    0.8883   -0.6718 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6621    0.6853   -0.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0059    1.8597   -0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5109    1.6829    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2567    0.4042    0.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0116    0.6180    2.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8147    0.2319    1.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0974    1.4868    0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4272    1.3723    0.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8705    0.1726    0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0472    0.3503   -1.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3416    0.1508   -0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2222    1.1663    0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5812    1.0991    1.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5019    1.2221   -0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7975    2.6690   -0.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4411    0.4206   -1.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9846   -0.9913   -1.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9614   -1.1796   -0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8384   -1.7586    0.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9929   -2.2174   -0.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6644   -2.2470   -0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3032   -1.0941    0.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6860   -1.3673    2.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1703   -1.0121    0.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8834   -2.0706    0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3943   -2.0739    0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7787   -0.7022    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2530   -0.6527   -0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1296   -1.2123    0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4178   -1.6157   -1.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8126    1.0281   -2.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5830    2.4053   -1.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8136    0.7523   -0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4451    0.7571   -1.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5112    2.2343    0.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1104    2.7251   -0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1130    2.5778    0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1386    1.4721   -1.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0857    0.7167    2.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7062   -0.1579    2.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6263    1.5829    2.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6934    0.2240    2.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3785    2.2865    1.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3412    1.8750   -0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7780    2.2949    0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7099    1.3406    1.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5072   -0.2560   -1.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0168    0.0721   -1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1137    1.3984   -1.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3308    0.6070   -1.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7601    2.1872    0.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6217    1.5457    1.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6157    0.1549    2.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9845    1.7974    2.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4027    0.9764    0.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8621    2.7550   -1.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1964    2.9520   -1.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5978    3.2943    0.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5065    0.3769   -2.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9136    0.9999   -2.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3903   -1.1905   -2.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7657   -1.7463   -1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7886   -1.2425    0.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1930   -2.7377    0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4028   -2.0803    1.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9472   -2.1752   -1.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4855   -3.2258   -0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5080   -3.1770    0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9177   -2.2945   -1.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1136   -2.3950    2.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4180   -0.6902    2.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8321   -1.4225    2.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4770   -3.0392    0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6201   -2.2142    1.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8474   -2.8149   -0.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2709   -0.6202   -1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5552   -1.5954    1.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7361   -2.1058    0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9314   -0.4811    1.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -2.6423   -1.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2949   -1.2909   -2.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5123   -1.6608   -2.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32  5  1  0
 31  8  1  0
 28 10  1  0
 26 13  1  0
 22 15  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  9 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 14 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 20 64  1  0
 21 65  1  0
 21 66  1  0
 23 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  0
 24 71  1  0
 25 72  1  0
 25 73  1  0
 27 74  1  0
 27 75  1  0
 27 76  1  0
 29 77  1  0
 30 78  1  0
 30 79  1  0
 31 80  1  0
 33 81  1  0
 33 82  1  0
 33 83  1  0
 34 84  1  0
 34 85  1  0
 34 86  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Bauerenyl acetic acid	Generator
4,4,6b,8a,11,12,12b,14b-Octamethyl-1,2,3,4,4a,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicen-3-yl acetic acid	Generator
Bauerenyl acetate	MeSH

Chemical Formula

C₃₂H₅₂O₂

Average Molecular Weight

468.7541

Monoisotopic Molecular Weight

468.396730908

IUPAC Name

4,4,6b,8a,11,12,12b,14b-octamethyl-1,2,3,4,4a,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicen-3-yl acetate

Traditional Name

4,4,6b,8a,11,12,12b,14b-octamethyl-2,3,4a,5,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl acetate

CAS Registry Number

17020-04-1

SMILES

CC1CCC2(C)CCC3(C)C4=CCC5C(C)(C)C(CCC5(C)C4CCC3(C)C2C1C)OC(C)=O

InChI Identifier

InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)24-10-11-25-28(4,5)26(34-22(3)33)14-16-30(25,7)23(24)13-17-32(31,9)27(29)21(20)2/h10,20-21,23,25-27H,11-19H2,1-9H3

InChI Key

DTHUXXMWYWKQKX-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

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0040516)
Cell membrane (HMDB: HMDB0040516)

Cellular substructure

Extracellular (HMDB: HMDB0040516)
Membrane (HMDB: HMDB0040516)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040516)

Source

Endogenous

Endogenous (HMDB: HMDB0040516)

Plant

Plant (HMDB: HMDB0040516)

Animal

Animal (HMDB: HMDB0040516)

Exogenous

Food

Food (HMDB: HMDB0040516)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0040516)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0040516)

Cellular process

Cell signaling (HMDB: HMDB0040516)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0040516)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0040516)

Nutrient

Nutrient (HMDB: HMDB0040516)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040516)

Emulsifier (HMDB: HMDB0040516)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	290 - 292 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	2.4e-06 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	2.2e-05 g/L	ALOGPS
logP	7.55	ALOGPS
logP	7.83	ChemAxon
logS	-7.3	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	141.13 m³·mol⁻¹	ChemAxon
Polarizability	58.52 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
DarkChem	[M+H]+	208.283	31661259
DarkChem	[M-H]-	202.404	31661259
DeepCCS	[M+H]+	220.659	30932474
DeepCCS	[M-H]-	218.301	30932474
DeepCCS	[M-2H]-	251.927	30932474
DeepCCS	[M+Na]+	227.155	30932474
AllCCS	[M+H]+	224.1	32859911
AllCCS	[M+H-H2O]+	222.5	32859911
AllCCS	[M+NH4]+	225.5	32859911
AllCCS	[M+Na]+	226.0	32859911
AllCCS	[M-H]-	214.3	32859911
AllCCS	[M+Na-2H]-	216.7	32859911
AllCCS	[M+HCOO]-	219.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Bauerenyl acetate	CC1CCC2(C)CCC3(C)C4=CCC5C(C)(C)C(CCC5(C)C4CCC3(C)C2C1C)OC(C)=O	3387.4	Standard polar	33892256
Bauerenyl acetate	CC1CCC2(C)CCC3(C)C4=CCC5C(C)(C)C(CCC5(C)C4CCC3(C)C2C1C)OC(C)=O	3506.5	Standard non polar	33892256
Bauerenyl acetate	CC1CCC2(C)CCC3(C)C4=CCC5C(C)(C)C(CCC5(C)C4CCC3(C)C2C1C)OC(C)=O	3562.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Bauerenyl acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udl-0103900000-6e0c903851bd72b748c3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bauerenyl acetate 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 - Bauerenyl acetate 10V, Positive-QTOF	splash10-016r-0000900000-ff66e015b6477854d7c8	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bauerenyl acetate 20V, Positive-QTOF	splash10-0ar0-1113900000-d7006c9f696b4f059d40	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bauerenyl acetate 40V, Positive-QTOF	splash10-0v0r-2239400000-5f72b2bb2b895c30ee7a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bauerenyl acetate 10V, Negative-QTOF	splash10-016r-0000900000-b6b0d80225c7379968dd	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bauerenyl acetate 20V, Negative-QTOF	splash10-00or-2000900000-45cdf01f57e1b5b195ff	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bauerenyl acetate 40V, Negative-QTOF	splash10-0a4i-5001900000-d8f0c83f4314cf47be2f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bauerenyl acetate 10V, Negative-QTOF	splash10-0aor-9000800000-3a0a03305d8a497fa6a5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bauerenyl acetate 20V, Negative-QTOF	splash10-0a4i-9000200000-a510dc47b07b5275b9ed	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bauerenyl acetate 40V, Negative-QTOF	splash10-066r-8000900000-5642df6392cf35bd5ad3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bauerenyl acetate 10V, Positive-QTOF	splash10-0aor-0001900000-31db89479d77bf6d811e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bauerenyl acetate 20V, Positive-QTOF	splash10-066r-0239800000-dfbb93a9e4c354967660	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bauerenyl acetate 40V, Positive-QTOF	splash10-00ks-6940000000-2e5e2d2cb4e87082f376	2021-09-23	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

FDB020282

KNApSAcK ID

C00050876

Chemspider ID

4422185

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5256173

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1884061

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 Bauerenyl acetate (HMDB0040516)

MOL for HMDB0040516 (Bauerenyl acetate)

3D MOL for HMDB0040516 (Bauerenyl acetate)

3D SDF for HMDB0040516 (Bauerenyl acetate)

3D-SDF for HMDB0040516 (Bauerenyl acetate)

PDB for HMDB0040516 (Bauerenyl acetate)

3D PDB for HMDB0040516 (Bauerenyl acetate)

SMILES for HMDB0040516 (Bauerenyl acetate)

INCHI for HMDB0040516 (Bauerenyl acetate)

Structure for HMDB0040516 (Bauerenyl acetate)

3D Structure for HMDB0040516 (Bauerenyl acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra