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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:24:28 UTC

Update Date

2021-09-26 23:08:03 UTC

HMDB ID

HMDB0254215

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Lupeol acetate

Description

Lupeyl acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Lupeyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Lupeol acetate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Lupeol acetate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv0541 02241216272D          

 34 38  0  0  0  0            999 V2000
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    0.5601   -2.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6664   -0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9420   -0.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 29 30  2  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

HMDB0254215
     RDKit          3D
Lupeol acetate
 86 90  0  0  0  0  0  0  0  0999 V2000
   -4.4293   -3.4939   -0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7996   -2.2148   -0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
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 34 86  1  0
M  END


  Mrv0541 02241216272D          

 34 38  0  0  0  0            999 V2000
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    2.7984    3.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4031    2.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6130    2.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6542   -1.6130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1274   -2.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0495   -3.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  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 19  1  0  0  0  0
 19 20  1  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
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 24 30  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
 29 30  2  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>
HMDB0254215

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC1CCC2(C)C(CCC3(C)C2CCC2C4C(CCC4(C)CCC32C)C(C)=C)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H52O2/c1-20(2)22-12-15-29(6)18-19-31(8)23(27(22)29)10-11-25-30(7)16-14-26(34-21(3)33)28(4,5)24(30)13-17-32(25,31)9/h22-27H,1,10-19H2,2-9H3

> <INCHI_KEY>
ODSSDTBFHAYYMD-UHFFFAOYSA-N

> <FORMULA>
C32H52O2

> <MOLECULAR_WEIGHT>
468.7541

> <EXACT_MASS>
468.396730908

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
58.23817525301132

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-17-yl acetate

> <ALOGPS_LOGP>
6.49

> <JCHEM_LOGP>
7.889171891333334

> <ALOGPS_LOGS>
-6.83

> <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>
140.05979999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.98e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-17-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0254215
     RDKit          3D
Lupeol acetate
 86 90  0  0  0  0  0  0  0  0999 V2000
   -4.4293   -3.4939   -0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7996   -2.2148   -0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6478   -1.7631   -1.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3971   -1.3734    0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6541   -0.7297    1.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6510    0.7167    0.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3328    0.9659    0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6182    1.2608   -1.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6089    2.1712    0.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1763    1.8746    1.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4778    0.9471    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3166    1.6861   -1.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2075   -0.3326   -0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5677   -1.6017    0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0873   -1.6070    0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5685   -0.3426   -0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0363   -0.4207   -0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3798   -0.5686   -1.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6941   -1.6032    0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9043   -1.2259    1.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842   -0.3589    0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5609   -1.0289   -0.5762 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8993   -1.3094   -0.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5636   -2.0212   -1.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5904   -0.9376    0.4085 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1908    0.8975    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6555    2.0141    0.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6247    1.3322   -1.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7108    0.8099    0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0084    2.0684   -0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6559    2.0727    0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0417    0.7645    0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1762    0.3823    2.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5447   -0.2130    0.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7530   -4.1404   -1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7906   -3.8997    0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3714   -0.9789   -1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2364   -2.6232   -2.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1224   -1.3360   -2.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0427   -2.0481    1.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5631   -1.2683    0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5612   -0.7404    2.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7115    1.4075    1.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5200    0.9586    0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0624    0.6836   -2.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3244    2.3331   -1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7257    1.2872   -1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1214    2.4626    1.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6816    3.0368    0.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6441    2.8624    0.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1092    1.5880    2.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7682    1.0808   -2.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2388    1.7134   -1.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8155    2.6511   -1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4834   -0.3880   -1.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0746   -2.0482    1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7593   -2.3983   -0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360   -2.4506   -0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1146   -1.7559    1.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0867   -0.2672   -1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4986   -1.0834   -2.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4429    0.4019   -2.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2115   -1.2579   -1.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0474   -2.1787    1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0722   -2.3696   -0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4350   -2.2007    1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6552   -0.8155    2.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6958   -0.1377    1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0995   -1.6685   -2.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4918   -3.1216   -1.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6165   -1.6628   -1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0190    2.0587    1.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7183    1.7957    1.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6578    2.9965    0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9989    2.1334   -1.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6483    1.8042   -1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8235    0.5058   -2.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6330    0.7484    1.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6217    2.9119    0.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0384    2.2654   -1.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8108    2.4946    1.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0874    2.8897    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7300   -0.1287    2.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0002   -0.2862    2.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1872    1.3522    2.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2156    0.0133    1.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 21 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 13 34  1  0
 34  4  1  0
 34  7  1  0
 32 11  1  0
 32 16  1  0
 29 17  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  8 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 12 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 18 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 19 65  1  0
 20 66  1  0
 20 67  1  0
 21 68  1  0
 24 69  1  0
 24 70  1  0
 24 71  1  0
 27 72  1  0
 27 73  1  0
 27 74  1  0
 28 75  1  0
 28 76  1  0
 28 77  1  0
 29 78  1  0
 30 79  1  0
 30 80  1  0
 31 81  1  0
 31 82  1  0
 33 83  1  0
 33 84  1  0
 33 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      -0.307  -3.011   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.046  -3.871   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.273  -3.011   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.273  -1.536   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.257  -2.765   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.329  -0.799   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.977  -1.536   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.625  -0.799   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.240  -2.273   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.397  -5.100   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.659  -3.871   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.922  -5.100   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.363  -3.871   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.011  -3.011   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.011  -1.536   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.659  -0.799   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.307  -1.536   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.307  -0.061   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.046  -0.799   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.046   0.799   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.273   1.536   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.625   0.799   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.977   1.536   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.224   3.011   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.821   3.135   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.436   1.782   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.329   0.799   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.559  -0.061   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.224   5.715   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.486   4.363   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.011   4.363   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -6.821  -3.011   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -5.838  -4.732   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.559  -5.715   0.000  0.00  0.00           C+0
CONECT    1    2   11   17                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    8   19                                             
CONECT    5    4                                                            
CONECT    6    7   27                                                       
CONECT    7    6    8                                                       
CONECT    8    4    7    9   22                                             
CONECT    9    8                                                            
CONECT   10   11                                                            
CONECT   11    1   10   12   14                                             
CONECT   12   11                                                            
CONECT   13   14   33                                                       
CONECT   14   11   13   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17    1   16   18   19                                             
CONECT   18   17                                                            
CONECT   19    4   17   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22    8   21   23                                                  
CONECT   23   22   24   27                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27    6   23   26   28                                             
CONECT   28   27                                                            
CONECT   29   30                                                            
CONECT   30   24   29   31                                                  
CONECT   31   30                                                            
CONECT   32   33                                                            
CONECT   33   13   32   34                                                  
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

COMPND    HMDB0254215
HETATM    1  C1  UNL     1      -4.429  -3.494  -0.477  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.800  -2.215  -0.463  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.648  -1.763  -1.577  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.397  -1.373   0.643  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.654  -0.730   1.257  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.651   0.717   0.830  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.333   0.966   0.136  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.618   1.261  -1.284  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.609   2.171   0.737  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.176   1.875   1.029  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.478   0.947   0.088  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.317   1.686  -1.248  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.207  -0.333  -0.198  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.568  -1.602   0.165  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.087  -1.607   0.367  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.568  -0.343  -0.207  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.036  -0.421  -0.304  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.380  -0.569  -1.804  1.00  0.00           C  
HETATM   19  C19 UNL     1       2.694  -1.603   0.364  1.00  0.00           C  
HETATM   20  C20 UNL     1       3.904  -1.226   1.189  1.00  0.00           C  
HETATM   21  C21 UNL     1       4.884  -0.359   0.474  1.00  0.00           C  
HETATM   22  O1  UNL     1       5.561  -1.029  -0.576  1.00  0.00           O  
HETATM   23  C22 UNL     1       6.899  -1.309  -0.597  1.00  0.00           C  
HETATM   24  C23 UNL     1       7.564  -2.021  -1.734  1.00  0.00           C  
HETATM   25  O2  UNL     1       7.590  -0.938   0.409  1.00  0.00           O  
HETATM   26  C24 UNL     1       4.191   0.897   0.006  1.00  0.00           C  
HETATM   27  C25 UNL     1       4.656   2.014   0.969  1.00  0.00           C  
HETATM   28  C26 UNL     1       4.625   1.332  -1.348  1.00  0.00           C  
HETATM   29  C27 UNL     1       2.711   0.810   0.237  1.00  0.00           C  
HETATM   30  C28 UNL     1       2.008   2.068  -0.140  1.00  0.00           C  
HETATM   31  C29 UNL     1       0.656   2.073   0.499  1.00  0.00           C  
HETATM   32  C30 UNL     1      -0.042   0.764   0.602  1.00  0.00           C  
HETATM   33  C31 UNL     1      -0.176   0.382   2.065  1.00  0.00           C  
HETATM   34  C32 UNL     1      -3.545  -0.213   0.496  1.00  0.00           C  
HETATM   35  H1  UNL     1      -4.753  -4.140  -1.281  1.00  0.00           H  
HETATM   36  H2  UNL     1      -3.791  -3.900   0.332  1.00  0.00           H  
HETATM   37  H3  UNL     1      -6.371  -0.979  -1.217  1.00  0.00           H  
HETATM   38  H4  UNL     1      -6.236  -2.623  -2.016  1.00  0.00           H  
HETATM   39  H5  UNL     1      -5.122  -1.336  -2.440  1.00  0.00           H  
HETATM   40  H6  UNL     1      -4.043  -2.048   1.530  1.00  0.00           H  
HETATM   41  H7  UNL     1      -6.563  -1.268   0.929  1.00  0.00           H  
HETATM   42  H8  UNL     1      -5.561  -0.740   2.354  1.00  0.00           H  
HETATM   43  H9  UNL     1      -5.712   1.408   1.698  1.00  0.00           H  
HETATM   44  H10 UNL     1      -6.520   0.959   0.184  1.00  0.00           H  
HETATM   45  H11 UNL     1      -4.062   0.684  -2.037  1.00  0.00           H  
HETATM   46  H12 UNL     1      -4.324   2.333  -1.510  1.00  0.00           H  
HETATM   47  H13 UNL     1      -5.726   1.287  -1.518  1.00  0.00           H  
HETATM   48  H14 UNL     1      -4.121   2.463   1.657  1.00  0.00           H  
HETATM   49  H15 UNL     1      -3.682   3.037   0.044  1.00  0.00           H  
HETATM   50  H16 UNL     1      -1.644   2.862   0.986  1.00  0.00           H  
HETATM   51  H17 UNL     1      -2.109   1.588   2.101  1.00  0.00           H  
HETATM   52  H18 UNL     1      -1.768   1.081  -2.093  1.00  0.00           H  
HETATM   53  H19 UNL     1      -0.239   1.713  -1.575  1.00  0.00           H  
HETATM   54  H20 UNL     1      -1.816   2.651  -1.266  1.00  0.00           H  
HETATM   55  H21 UNL     1      -2.483  -0.388  -1.296  1.00  0.00           H  
HETATM   56  H22 UNL     1      -2.075  -2.048   1.073  1.00  0.00           H  
HETATM   57  H23 UNL     1      -1.759  -2.398  -0.621  1.00  0.00           H  
HETATM   58  H24 UNL     1       0.436  -2.451  -0.172  1.00  0.00           H  
HETATM   59  H25 UNL     1       0.115  -1.756   1.425  1.00  0.00           H  
HETATM   60  H26 UNL     1       0.087  -0.267  -1.232  1.00  0.00           H  
HETATM   61  H27 UNL     1       1.499  -1.083  -2.299  1.00  0.00           H  
HETATM   62  H28 UNL     1       2.443   0.402  -2.299  1.00  0.00           H  
HETATM   63  H29 UNL     1       3.212  -1.258  -1.970  1.00  0.00           H  
HETATM   64  H30 UNL     1       2.047  -2.179   1.037  1.00  0.00           H  
HETATM   65  H31 UNL     1       3.072  -2.370  -0.378  1.00  0.00           H  
HETATM   66  H32 UNL     1       4.435  -2.201   1.405  1.00  0.00           H  
HETATM   67  H33 UNL     1       3.655  -0.816   2.176  1.00  0.00           H  
HETATM   68  H34 UNL     1       5.696  -0.138   1.231  1.00  0.00           H  
HETATM   69  H35 UNL     1       7.099  -1.669  -2.676  1.00  0.00           H  
HETATM   70  H36 UNL     1       7.492  -3.122  -1.618  1.00  0.00           H  
HETATM   71  H37 UNL     1       8.617  -1.663  -1.740  1.00  0.00           H  
HETATM   72  H38 UNL     1       4.019   2.059   1.858  1.00  0.00           H  
HETATM   73  H39 UNL     1       5.718   1.796   1.222  1.00  0.00           H  
HETATM   74  H40 UNL     1       4.658   2.996   0.432  1.00  0.00           H  
HETATM   75  H41 UNL     1       3.999   2.133  -1.736  1.00  0.00           H  
HETATM   76  H42 UNL     1       5.648   1.804  -1.221  1.00  0.00           H  
HETATM   77  H43 UNL     1       4.823   0.506  -2.065  1.00  0.00           H  
HETATM   78  H44 UNL     1       2.633   0.748   1.366  1.00  0.00           H  
HETATM   79  H45 UNL     1       2.622   2.912   0.303  1.00  0.00           H  
HETATM   80  H46 UNL     1       2.038   2.265  -1.219  1.00  0.00           H  
HETATM   81  H47 UNL     1       0.811   2.495   1.542  1.00  0.00           H  
HETATM   82  H48 UNL     1       0.087   2.890   0.000  1.00  0.00           H  
HETATM   83  H49 UNL     1       0.730  -0.129   2.461  1.00  0.00           H  
HETATM   84  H50 UNL     1      -1.000  -0.286   2.293  1.00  0.00           H  
HETATM   85  H51 UNL     1      -0.187   1.352   2.648  1.00  0.00           H  
HETATM   86  H52 UNL     1      -3.216   0.013   1.594  1.00  0.00           H  
CONECT    1    2    2   35   36
CONECT    2    3    4
CONECT    3   37   38   39
CONECT    4    5   34   40
CONECT    5    6   41   42
CONECT    6    7   43   44
CONECT    7    8    9   34
CONECT    8   45   46   47
CONECT    9   10   48   49
CONECT   10   11   50   51
CONECT   11   12   13   32
CONECT   12   52   53   54
CONECT   13   14   34   55
CONECT   14   15   56   57
CONECT   15   16   58   59
CONECT   16   17   32   60
CONECT   17   18   19   29
CONECT   18   61   62   63
CONECT   19   20   64   65
CONECT   20   21   66   67
CONECT   21   22   26   68
CONECT   22   23
CONECT   23   24   25   25
CONECT   24   69   70   71
CONECT   26   27   28   29
CONECT   27   72   73   74
CONECT   28   75   76   77
CONECT   29   30   78
CONECT   30   31   79   80
CONECT   31   32   81   82
CONECT   32   33
CONECT   33   83   84   85
CONECT   34   86
END

HMDB0254215
     RDKit          3D
Lupeol acetate
 86 90  0  0  0  0  0  0  0  0999 V2000
   -4.4293   -3.4939   -0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7996   -2.2148   -0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6478   -1.7631   -1.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3971   -1.3734    0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6541   -0.7297    1.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6510    0.7167    0.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3328    0.9659    0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6182    1.2608   -1.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6089    2.1712    0.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1763    1.8746    1.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4778    0.9471    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3166    1.6861   -1.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2075   -0.3326   -0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5677   -1.6017    0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0873   -1.6070    0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5685   -0.3426   -0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0363   -0.4207   -0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3798   -0.5686   -1.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6941   -1.6032    0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9043   -1.2259    1.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842   -0.3589    0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5609   -1.0289   -0.5762 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8993   -1.3094   -0.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5636   -2.0212   -1.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5904   -0.9376    0.4085 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1908    0.8975    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6555    2.0141    0.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6247    1.3322   -1.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7108    0.8099    0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0084    2.0684   -0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6559    2.0727    0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0417    0.7645    0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1762    0.3823    2.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5447   -0.2130    0.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7530   -4.1404   -1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7906   -3.8997    0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3714   -0.9789   -1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2364   -2.6232   -2.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1224   -1.3360   -2.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0427   -2.0481    1.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5631   -1.2683    0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5612   -0.7404    2.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7115    1.4075    1.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5200    0.9586    0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0624    0.6836   -2.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3244    2.3331   -1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7257    1.2872   -1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1214    2.4626    1.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6816    3.0368    0.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6441    2.8624    0.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1092    1.5880    2.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7682    1.0808   -2.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2388    1.7134   -1.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8155    2.6511   -1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4834   -0.3880   -1.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0746   -2.0482    1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7593   -2.3983   -0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360   -2.4506   -0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1146   -1.7559    1.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0867   -0.2672   -1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4986   -1.0834   -2.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4429    0.4019   -2.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2115   -1.2579   -1.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0474   -2.1787    1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0722   -2.3696   -0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4350   -2.2007    1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6552   -0.8155    2.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6958   -0.1377    1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0995   -1.6685   -2.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4918   -3.1216   -1.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6165   -1.6628   -1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0190    2.0587    1.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7183    1.7957    1.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6578    2.9965    0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9989    2.1334   -1.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6483    1.8042   -1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8235    0.5058   -2.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6330    0.7484    1.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6217    2.9119    0.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0384    2.2654   -1.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8108    2.4946    1.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0874    2.8897    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7300   -0.1287    2.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0002   -0.2862    2.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1872    1.3522    2.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2156    0.0133    1.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 21 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 13 34  1  0
 34  4  1  0
 34  7  1  0
 32 11  1  0
 32 16  1  0
 29 17  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  8 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 12 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 18 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 19 65  1  0
 20 66  1  0
 20 67  1  0
 21 68  1  0
 24 69  1  0
 24 70  1  0
 24 71  1  0
 27 72  1  0
 27 73  1  0
 27 74  1  0
 28 75  1  0
 28 76  1  0
 28 77  1  0
 29 78  1  0
 30 79  1  0
 30 80  1  0
 31 81  1  0
 31 82  1  0
 33 83  1  0
 33 84  1  0
 33 85  1  0
 34 86  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Lupeyl acetic acid	Generator

Chemical Formula

C₃₂H₅₂O₂

Average Molecular Weight

468.7541

Monoisotopic Molecular Weight

468.396730908

IUPAC Name

1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-17-yl acetate

Traditional Name

1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-17-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1CCC2(C)C(CCC3(C)C2CCC2C4C(CCC4(C)CCC32C)C(C)=C)C1(C)C

InChI Identifier

InChI=1S/C32H52O2/c1-20(2)22-12-15-29(6)18-19-31(8)23(27(22)29)10-11-25-30(7)16-14-26(34-21(3)33)28(4,5)24(30)13-17-32(25,31)9/h22-27H,1,10-19H2,2-9H3

InChI Key

ODSSDTBFHAYYMD-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
Steroid
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

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	6.49	ALOGPS
logP	7.89	ChemAxon
logS	-6.8	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	3	ChemAxon
Refractivity	140.06 m³·mol⁻¹	ChemAxon
Polarizability	58.24 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
DeepCCS	[M-2H]-	247.596	30932474
DeepCCS	[M+Na]+	222.872	30932474
AllCCS	[M+H]+	224.7	32859911
AllCCS	[M+H-H2O]+	223.1	32859911
AllCCS	[M+NH4]+	226.1	32859911
AllCCS	[M+Na]+	226.5	32859911
AllCCS	[M-H]-	217.5	32859911
AllCCS	[M+Na-2H]-	219.8	32859911
AllCCS	[M+HCOO]-	222.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lupeol acetate	CC(=O)OC1CCC2(C)C(CCC3(C)C2CCC2C4C(CCC4(C)CCC32C)C(C)=C)C1(C)C	3341.8	Standard polar	33892256
Lupeol acetate	CC(=O)OC1CCC2(C)C(CCC3(C)C2CCC2C4C(CCC4(C)CCC32C)C(C)=C)C1(C)C	3382.0	Standard non polar	33892256
Lupeol acetate	CC(=O)OC1CCC2(C)C(CCC3(C)C2CCC2C4C(CCC4(C)CCC32C)C(C)=C)C1(C)C	3503.7	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 - Lupeol acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udl-2105900000-75f33fe37eab4d2e5e0f	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lupeol 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 - Lupeol acetate 10V, Positive-QTOF	splash10-014i-0000900000-2894efc65b136e1f9a02	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lupeol acetate 20V, Positive-QTOF	splash10-05r0-0244900000-6c94648035da463d8765	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lupeol acetate 40V, Positive-QTOF	splash10-0gc0-1249100000-78ff4f983a03a6761143	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lupeol acetate 10V, Negative-QTOF	splash10-016r-0000900000-5855265e201e31e5b3c0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lupeol acetate 20V, Negative-QTOF	splash10-00or-2000900000-d6f7373aa6bc45ccfaac	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lupeol acetate 40V, Negative-QTOF	splash10-0a4i-6002900000-bf568d154b49dcf38819	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lupeol acetate 10V, Positive-QTOF	splash10-014i-0002900000-fc0a0a5ba28870a182d6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lupeol acetate 20V, Positive-QTOF	splash10-07m3-6790700000-1151d34a4cef6097ddf7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lupeol acetate 40V, Positive-QTOF	splash10-0a59-9352000000-f7191766a232bb920bde	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lupeol acetate 10V, Negative-QTOF	splash10-014i-0000900000-4aa37882d5aaa0c855a0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lupeol acetate 20V, Negative-QTOF	splash10-014i-1000900000-29a96d30025138f10780	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lupeol acetate 40V, Negative-QTOF	splash10-014i-3000900000-05ee0e9016cd3583cb66	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

FDB014104

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

323074

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Lupeol acetate (HMDB0254215)

MOL for HMDB0254215 (Lupeol acetate)

3D MOL for HMDB0254215 (Lupeol acetate)

3D SDF for HMDB0254215 (Lupeol acetate)

3D-SDF for HMDB0254215 (Lupeol acetate)

PDB for HMDB0254215 (Lupeol acetate)

3D PDB for HMDB0254215 (Lupeol acetate)

SMILES for HMDB0254215 (Lupeol acetate)

INCHI for HMDB0254215 (Lupeol acetate)

Structure for HMDB0254215 (Lupeol acetate)

3D Structure for HMDB0254215 (Lupeol acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra