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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:19:46 UTC

Update Date

2022-03-07 02:54:28 UTC

HMDB ID

HMDB0035355

Secondary Accession Numbers

HMDB35355

Metabolite Identification

Common Name

3beta-3-Hydroxy-18-lupen-21-one

Description

3beta-3-Hydroxy-18-lupen-21-one belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 3beta-3-Hydroxy-18-lupen-21-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 02241208232D          

 32 36  0  0  0  0            999 V2000
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 31 32  1  0  0  0  0
M  END

HMDB0035355
     RDKit          3D
3beta-3-Hydroxy-18-lupen-21-one
 80 84  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 02241208232D          

 32 36  0  0  0  0            999 V2000
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 16 19  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035355

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1=C2C3CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(C)CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O2/c1-18(2)24-20(31)17-27(5)15-16-29(7)19(25(24)27)9-10-22-28(6)13-12-23(32)26(3,4)21(28)11-14-30(22,29)8/h18-19,21-23,32H,9-17H2,1-8H3

> <INCHI_KEY>
FLGCQFQUEPUAMZ-UHFFFAOYSA-N

> <FORMULA>
C30H48O2

> <MOLECULAR_WEIGHT>
440.7009

> <EXACT_MASS>
440.36543078

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
54.27177307551817

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
17-hydroxy-1,2,5,14,18,18-hexamethyl-8-(propan-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicos-8-en-7-one

> <ALOGPS_LOGP>
6.32

> <JCHEM_LOGP>
6.679171624666667

> <ALOGPS_LOGS>
-5.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.489433390176508

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351018921823846

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
132.40739999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
17-hydroxy-8-isopropyl-1,2,5,14,18,18-hexamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicos-8-en-7-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0035355
     RDKit          3D
3beta-3-Hydroxy-18-lupen-21-one
 80 84  0  0  0  0  0  0  0  0999 V2000
    6.0745    1.7675   -0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    1.1020   -0.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0592    2.1649   -1.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3816   -0.0452   -0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1531   -0.3726    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8466    0.3482   -0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3701    1.0492    1.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0968    1.2242    1.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9077    0.9755    0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3730    0.9005    0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9178    2.3320    0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6296    0.2409    1.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1022    0.0080    1.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8021   -0.6327    0.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1712   -0.6189    1.0471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5986    0.0794   -0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1106   -0.8818   -1.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4573    1.3066   -0.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1579    0.2727   -0.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5788   -1.1534   -0.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2887   -0.9709   -1.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582    0.0290   -0.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1518    0.8301   -2.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8835   -0.7420   -0.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5637   -1.3804   -1.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6584   -1.7913    0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9271   -2.4608    0.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181   -1.6104    0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4785   -1.3099    2.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3350   -2.3606    0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2453   -1.1638    0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4409   -1.1221    0.6071 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7394    2.7718    0.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3381    1.1976    0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0079    1.8975   -0.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4974    0.7047   -1.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674    2.6825   -0.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4948    1.9378   -2.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7385    3.0244   -1.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8862    1.0487   -0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336    2.0362    1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7978    0.5174    2.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2377    2.2919    1.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4387    0.6444    2.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8521    2.0050   -0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0151    2.9911    0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5383    2.4447    1.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3439    2.7223   -0.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0155   -0.6249    1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3992    1.0075    2.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1909   -0.6801    2.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6585    0.9231    2.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5212   -1.7097    0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3779   -0.1977    1.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2164   -1.9190   -1.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1628   -0.6135   -1.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5183   -0.8101   -2.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5104    0.9222   -0.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5257    1.9291    0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1949    1.8186   -1.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8915    0.8209   -1.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1953   -1.8377   -1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4271   -1.5813    0.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6354   -0.7026   -2.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8813   -1.9926   -1.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3084    1.8980   -1.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0490    0.4574   -2.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6517    0.8996   -2.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4742   -0.8522   -2.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9255   -1.5502   -2.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9479   -2.4160   -1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0400   -2.6044   -0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1006   -1.5222    1.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1249   -3.3807    0.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7497   -2.9080    1.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6202   -1.4302    3.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -2.0620    2.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9792   -0.3469    2.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7060   -3.0870    1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1350   -2.7794   -0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 31  4  1  0
 28  5  1  0
 24  6  1  0
 22  9  1  0
 19 10  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
 11 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
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 15 54  1  0
 17 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 18 60  1  0
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 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 23 66  1  0
 23 67  1  0
 23 68  1  0
 25 69  1  0
 25 70  1  0
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 26 72  1  0
 26 73  1  0
 27 74  1  0
 27 75  1  0
 29 76  1  0
 29 77  1  0
 29 78  1  0
 30 79  1  0
 30 80  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      -4.881  -1.763   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.881  -3.307   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.545  -4.079   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.212  -3.307   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.212  -1.763   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.545  -0.993   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.876  -4.079   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.457  -3.307   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.457  -1.763   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.876  -0.993   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.787  -0.993   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.787   0.543   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.457   1.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.876   0.543   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.183   0.327   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.046   1.348   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.506   1.088   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.187   2.578   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.674   2.741   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.897   4.079   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.674   5.415   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.355   4.076   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.219   3.729   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.676  -0.072   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.787  -2.537   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.457  -0.224   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.212  -0.224   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -6.219  -4.079   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.317  -5.415   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.776  -5.415   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.126  -1.765   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.183  -1.083   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   28                                                  
CONECT    3    2    4   29   30                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   27                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   26                                             
CONECT   10    5    9   14                                                  
CONECT   11    9   12   25   31                                             
CONECT   12   11   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   16   17   24   32                                             
CONECT   16   12   15   19                                                  
CONECT   17   15   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   16   18   20                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   18                                                            
CONECT   24   15                                                            
CONECT   25   11                                                            
CONECT   26    9                                                            
CONECT   27    5                                                            
CONECT   28    2                                                            
CONECT   29    3                                                            
CONECT   30    3                                                            
CONECT   31   11   32                                                       
CONECT   32   15   31                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   72    0
END

COMPND    HMDB0035355
HETATM    1  C1  UNL     1       6.074   1.767  -0.069  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.965   1.102  -0.869  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.059   2.165  -1.341  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.382  -0.045  -0.146  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.153  -0.373   0.190  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.847   0.348  -0.069  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.370   1.049   1.140  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.097   1.224   1.266  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.908   0.975   0.013  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.373   0.900   0.372  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.918   2.332   0.561  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.630   0.241   1.714  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.102   0.008   1.921  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.802  -0.633   0.781  1.00  0.00           C  
HETATM   15  O1  UNL     1      -6.171  -0.619   1.047  1.00  0.00           O  
HETATM   16  C15 UNL     1      -4.599   0.079  -0.532  1.00  0.00           C  
HETATM   17  C16 UNL     1      -5.111  -0.882  -1.611  1.00  0.00           C  
HETATM   18  C17 UNL     1      -5.457   1.307  -0.662  1.00  0.00           C  
HETATM   19  C18 UNL     1      -3.158   0.273  -0.743  1.00  0.00           C  
HETATM   20  C19 UNL     1      -2.579  -1.153  -0.809  1.00  0.00           C  
HETATM   21  C20 UNL     1      -1.289  -0.971  -1.575  1.00  0.00           C  
HETATM   22  C21 UNL     1      -0.358   0.029  -0.969  1.00  0.00           C  
HETATM   23  C22 UNL     1       0.152   0.830  -2.197  1.00  0.00           C  
HETATM   24  C23 UNL     1       0.883  -0.742  -0.546  1.00  0.00           C  
HETATM   25  C24 UNL     1       1.564  -1.380  -1.725  1.00  0.00           C  
HETATM   26  C25 UNL     1       0.658  -1.791   0.469  1.00  0.00           C  
HETATM   27  C26 UNL     1       1.927  -2.461   0.894  1.00  0.00           C  
HETATM   28  C27 UNL     1       3.118  -1.610   0.977  1.00  0.00           C  
HETATM   29  C28 UNL     1       3.478  -1.310   2.445  1.00  0.00           C  
HETATM   30  C29 UNL     1       4.335  -2.361   0.449  1.00  0.00           C  
HETATM   31  C30 UNL     1       5.245  -1.164   0.344  1.00  0.00           C  
HETATM   32  O2  UNL     1       6.441  -1.122   0.607  1.00  0.00           O  
HETATM   33  H1  UNL     1       5.739   2.772   0.294  1.00  0.00           H  
HETATM   34  H2  UNL     1       6.338   1.198   0.845  1.00  0.00           H  
HETATM   35  H3  UNL     1       7.008   1.898  -0.647  1.00  0.00           H  
HETATM   36  H4  UNL     1       5.497   0.705  -1.788  1.00  0.00           H  
HETATM   37  H5  UNL     1       3.467   2.682  -0.558  1.00  0.00           H  
HETATM   38  H6  UNL     1       3.495   1.938  -2.274  1.00  0.00           H  
HETATM   39  H7  UNL     1       4.738   3.024  -1.707  1.00  0.00           H  
HETATM   40  H8  UNL     1       1.886   1.049  -0.891  1.00  0.00           H  
HETATM   41  H9  UNL     1       1.934   2.036   1.166  1.00  0.00           H  
HETATM   42  H10 UNL     1       1.798   0.517   2.027  1.00  0.00           H  
HETATM   43  H11 UNL     1      -0.238   2.292   1.635  1.00  0.00           H  
HETATM   44  H12 UNL     1      -0.439   0.644   2.148  1.00  0.00           H  
HETATM   45  H13 UNL     1      -0.852   2.005  -0.486  1.00  0.00           H  
HETATM   46  H14 UNL     1      -2.015   2.991   0.749  1.00  0.00           H  
HETATM   47  H15 UNL     1      -3.538   2.445   1.446  1.00  0.00           H  
HETATM   48  H16 UNL     1      -3.344   2.722  -0.378  1.00  0.00           H  
HETATM   49  H17 UNL     1      -2.015  -0.625   1.931  1.00  0.00           H  
HETATM   50  H18 UNL     1      -2.399   1.007   2.518  1.00  0.00           H  
HETATM   51  H19 UNL     1      -4.191  -0.680   2.802  1.00  0.00           H  
HETATM   52  H20 UNL     1      -4.658   0.923   2.211  1.00  0.00           H  
HETATM   53  H21 UNL     1      -4.521  -1.710   0.670  1.00  0.00           H  
HETATM   54  H22 UNL     1      -6.378  -0.198   1.925  1.00  0.00           H  
HETATM   55  H23 UNL     1      -5.216  -1.919  -1.222  1.00  0.00           H  
HETATM   56  H24 UNL     1      -6.163  -0.614  -1.928  1.00  0.00           H  
HETATM   57  H25 UNL     1      -4.518  -0.810  -2.540  1.00  0.00           H  
HETATM   58  H26 UNL     1      -6.510   0.922  -0.834  1.00  0.00           H  
HETATM   59  H27 UNL     1      -5.526   1.929   0.222  1.00  0.00           H  
HETATM   60  H28 UNL     1      -5.195   1.819  -1.601  1.00  0.00           H  
HETATM   61  H29 UNL     1      -2.892   0.821  -1.670  1.00  0.00           H  
HETATM   62  H30 UNL     1      -3.195  -1.838  -1.388  1.00  0.00           H  
HETATM   63  H31 UNL     1      -2.427  -1.581   0.183  1.00  0.00           H  
HETATM   64  H32 UNL     1      -1.635  -0.703  -2.620  1.00  0.00           H  
HETATM   65  H33 UNL     1      -0.881  -1.993  -1.700  1.00  0.00           H  
HETATM   66  H34 UNL     1       0.308   1.898  -1.864  1.00  0.00           H  
HETATM   67  H35 UNL     1       1.049   0.457  -2.639  1.00  0.00           H  
HETATM   68  H36 UNL     1      -0.652   0.900  -2.966  1.00  0.00           H  
HETATM   69  H37 UNL     1       2.474  -0.852  -2.075  1.00  0.00           H  
HETATM   70  H38 UNL     1       0.925  -1.550  -2.600  1.00  0.00           H  
HETATM   71  H39 UNL     1       1.948  -2.416  -1.476  1.00  0.00           H  
HETATM   72  H40 UNL     1       0.040  -2.604  -0.017  1.00  0.00           H  
HETATM   73  H41 UNL     1       0.101  -1.522   1.362  1.00  0.00           H  
HETATM   74  H42 UNL     1       2.125  -3.381   0.284  1.00  0.00           H  
HETATM   75  H43 UNL     1       1.750  -2.908   1.921  1.00  0.00           H  
HETATM   76  H44 UNL     1       2.620  -1.430   3.116  1.00  0.00           H  
HETATM   77  H45 UNL     1       4.236  -2.062   2.812  1.00  0.00           H  
HETATM   78  H46 UNL     1       3.979  -0.347   2.477  1.00  0.00           H  
HETATM   79  H47 UNL     1       4.706  -3.087   1.168  1.00  0.00           H  
HETATM   80  H48 UNL     1       4.135  -2.779  -0.558  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    4   36
CONECT    3   37   38   39
CONECT    4    5    5   31
CONECT    5    6   28
CONECT    6    7   24   40
CONECT    7    8   41   42
CONECT    8    9   43   44
CONECT    9   10   22   45
CONECT   10   11   12   19
CONECT   11   46   47   48
CONECT   12   13   49   50
CONECT   13   14   51   52
CONECT   14   15   16   53
CONECT   15   54
CONECT   16   17   18   19
CONECT   17   55   56   57
CONECT   18   58   59   60
CONECT   19   20   61
CONECT   20   21   62   63
CONECT   21   22   64   65
CONECT   22   23   24
CONECT   23   66   67   68
CONECT   24   25   26
CONECT   25   69   70   71
CONECT   26   27   72   73
CONECT   27   28   74   75
CONECT   28   29   30
CONECT   29   76   77   78
CONECT   30   31   79   80
CONECT   31   32   32
END

HMDB0035355
     RDKit          3D
3beta-3-Hydroxy-18-lupen-21-one
 80 84  0  0  0  0  0  0  0  0999 V2000
    6.0745    1.7675   -0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    1.1020   -0.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0592    2.1649   -1.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3816   -0.0452   -0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1531   -0.3726    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8466    0.3482   -0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3701    1.0492    1.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0968    1.2242    1.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9077    0.9755    0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3730    0.9005    0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9178    2.3320    0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6296    0.2409    1.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1022    0.0080    1.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8021   -0.6327    0.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1712   -0.6189    1.0471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5986    0.0794   -0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9271   -2.4608    0.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181   -1.6104    0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4785   -1.3099    2.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3350   -2.3606    0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2453   -1.1638    0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4409   -1.1221    0.6071 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7394    2.7718    0.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3381    1.1976    0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0079    1.8975   -0.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4974    0.7047   -1.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674    2.6825   -0.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4948    1.9378   -2.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7385    3.0244   -1.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8862    1.0487   -0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336    2.0362    1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7978    0.5174    2.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2377    2.2919    1.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4387    0.6444    2.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8521    2.0050   -0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0151    2.9911    0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5383    2.4447    1.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3439    2.7223   -0.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0155   -0.6249    1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3992    1.0075    2.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1909   -0.6801    2.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6585    0.9231    2.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5212   -1.7097    0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3779   -0.1977    1.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2164   -1.9190   -1.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1628   -0.6135   -1.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5183   -0.8101   -2.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5104    0.9222   -0.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5257    1.9291    0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1949    1.8186   -1.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8915    0.8209   -1.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1953   -1.8377   -1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4271   -1.5813    0.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6354   -0.7026   -2.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8813   -1.9926   -1.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3084    1.8980   -1.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0490    0.4574   -2.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6517    0.8996   -2.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4742   -0.8522   -2.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9255   -1.5502   -2.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9479   -2.4160   -1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0400   -2.6044   -0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1006   -1.5222    1.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1249   -3.3807    0.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7497   -2.9080    1.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6202   -1.4302    3.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -2.0620    2.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9792   -0.3469    2.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7060   -3.0870    1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1350   -2.7794   -0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 31  4  1  0
 28  5  1  0
 24  6  1  0
 22  9  1  0
 19 10  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
 11 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
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 13 52  1  0
 14 53  1  0
 15 54  1  0
 17 55  1  0
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 17 57  1  0
 18 58  1  0
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 18 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 23 66  1  0
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 23 68  1  0
 25 69  1  0
 25 70  1  0
 25 71  1  0
 26 72  1  0
 26 73  1  0
 27 74  1  0
 27 75  1  0
 29 76  1  0
 29 77  1  0
 29 78  1  0
 30 79  1  0
 30 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3b-3-Hydroxy-18-lupen-21-one	Generator
3Β-3-hydroxy-18-lupen-21-one	Generator

Chemical Formula

C₃₀H₄₈O₂

Average Molecular Weight

440.7009

Monoisotopic Molecular Weight

440.36543078

IUPAC Name

17-hydroxy-1,2,5,14,18,18-hexamethyl-8-(propan-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicos-8-en-7-one

Traditional Name

17-hydroxy-8-isopropyl-1,2,5,14,18,18-hexamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicos-8-en-7-one

CAS Registry Number

29367-66-6

SMILES

CC(C)C1=C2C3CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(C)CC1=O

InChI Identifier

InChI=1S/C30H48O2/c1-18(2)24-20(31)17-27(5)15-16-29(7)19(25(24)27)9-10-22-28(6)13-12-23(32)26(3,4)21(28)11-14-30(22,29)8/h18-19,21-23,32H,9-17H2,1-8H3

InChI Key

FLGCQFQUEPUAMZ-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

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0035355)
Cell membrane (HMDB: HMDB0035355)

Cellular substructure

Extracellular (HMDB: HMDB0035355)
Membrane (HMDB: HMDB0035355)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035355)

Source

Endogenous

Endogenous (HMDB: HMDB0035355)

Plant

Plant (HMDB: HMDB0035355)
Coffea (HMDB: HMDB0035355)

Animal

Animal (HMDB: HMDB0035355)

Exogenous

Food

Food (HMDB: HMDB0035355)

Tea

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Coffee and coffee products (FooDB: FOOD00861)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Beverages (FooDB: FOOD00870)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035355)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035355)

Cellular process

Cell signaling (HMDB: HMDB0035355)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035355)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035355)

Nutrient

Nutrient (HMDB: HMDB0035355)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035355)

Emulsifier (HMDB: HMDB0035355)

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
Water Solubility	0.0011 g/L	ALOGPS
logP	6.32	ALOGPS
logP	6.68	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	19.49	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	132.41 m³·mol⁻¹	ChemAxon
Polarizability	54.27 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]+	204.059	31661259
DarkChem	[M-H]-	192.387	31661259
DeepCCS	[M+H]+	218.362	30932474
DeepCCS	[M-H]-	216.004	30932474
DeepCCS	[M-2H]-	249.63	30932474
DeepCCS	[M+Na]+	224.859	30932474
AllCCS	[M+H]+	212.8	32859911
AllCCS	[M+H-H2O]+	211.0	32859911
AllCCS	[M+NH4]+	214.4	32859911
AllCCS	[M+Na]+	214.9	32859911
AllCCS	[M-H]-	211.3	32859911
AllCCS	[M+Na-2H]-	213.2	32859911
AllCCS	[M+HCOO]-	215.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3beta-3-Hydroxy-18-lupen-21-one	CC(C)C1=C2C3CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(C)CC1=O	3117.9	Standard polar	33892256
3beta-3-Hydroxy-18-lupen-21-one	CC(C)C1=C2C3CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(C)CC1=O	3467.3	Standard non polar	33892256
3beta-3-Hydroxy-18-lupen-21-one	CC(C)C1=C2C3CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(C)CC1=O	3552.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3beta-3-Hydroxy-18-lupen-21-one,1TMS,isomer #1	CC(C)C1=C2C3CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)CCC2(C)CC1=O	3568.5	Semi standard non polar	33892256
3beta-3-Hydroxy-18-lupen-21-one,1TMS,isomer #2	CC(C)C1=C2C3CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(C)C=C1O[Si](C)(C)C	3516.8	Semi standard non polar	33892256
3beta-3-Hydroxy-18-lupen-21-one,2TMS,isomer #1	CC(C)C1=C2C3CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)CCC2(C)C=C1O[Si](C)(C)C	3486.4	Semi standard non polar	33892256
3beta-3-Hydroxy-18-lupen-21-one,2TMS,isomer #1	CC(C)C1=C2C3CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)CCC2(C)C=C1O[Si](C)(C)C	3354.5	Standard non polar	33892256
3beta-3-Hydroxy-18-lupen-21-one,1TBDMS,isomer #1	CC(C)C1=C2C3CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC4(C)C3(C)CCC2(C)CC1=O	3783.7	Semi standard non polar	33892256
3beta-3-Hydroxy-18-lupen-21-one,1TBDMS,isomer #2	CC(C)C1=C2C3CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(C)C=C1O[Si](C)(C)C(C)(C)C	3731.3	Semi standard non polar	33892256
3beta-3-Hydroxy-18-lupen-21-one,2TBDMS,isomer #1	CC(C)C1=C2C3CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC4(C)C3(C)CCC2(C)C=C1O[Si](C)(C)C(C)(C)C	3873.4	Semi standard non polar	33892256
3beta-3-Hydroxy-18-lupen-21-one,2TBDMS,isomer #1	CC(C)C1=C2C3CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC4(C)C3(C)CCC2(C)C=C1O[Si](C)(C)C(C)(C)C	3772.8	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3beta-3-Hydroxy-18-lupen-21-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-01t9-0124900000-866fa5bb067c7b3a8b92	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3beta-3-Hydroxy-18-lupen-21-one GC-MS (1 TMS) - 70eV, Positive	splash10-0002-1021900000-540f8d053060a01269bb	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3beta-3-Hydroxy-18-lupen-21-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3beta-3-Hydroxy-18-lupen-21-one 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 - 3beta-3-Hydroxy-18-lupen-21-one 10V, Positive-QTOF	splash10-00dl-0000900000-37dae250d914bdba9ac4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-3-Hydroxy-18-lupen-21-one 20V, Positive-QTOF	splash10-0abc-1019600000-233511b98c5c71a27e97	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-3-Hydroxy-18-lupen-21-one 40V, Positive-QTOF	splash10-02ij-1049200000-121fea62106934f17355	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-3-Hydroxy-18-lupen-21-one 10V, Negative-QTOF	splash10-000i-0000900000-27f784ce5ae44458a458	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-3-Hydroxy-18-lupen-21-one 20V, Negative-QTOF	splash10-000i-0000900000-ae73d768ae577500c802	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-3-Hydroxy-18-lupen-21-one 40V, Negative-QTOF	splash10-05fu-2003900000-bdf715ef470b91653504	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-3-Hydroxy-18-lupen-21-one 10V, Negative-QTOF	splash10-000i-0000900000-bdfe62598d8cbf35f2e9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-3-Hydroxy-18-lupen-21-one 20V, Negative-QTOF	splash10-000i-0000900000-397d9f19fa0186018af3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-3-Hydroxy-18-lupen-21-one 40V, Negative-QTOF	splash10-000i-0001900000-d280a47d451b04704d94	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-3-Hydroxy-18-lupen-21-one 10V, Positive-QTOF	splash10-0006-0001900000-caf9d1790a4b50e54855	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-3-Hydroxy-18-lupen-21-one 20V, Positive-QTOF	splash10-00dl-0964100000-50cb784bd1cc470c9769	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-3-Hydroxy-18-lupen-21-one 40V, Positive-QTOF	splash10-00dr-2961000000-73ae81fcb36423e0aae3	2021-09-24	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

FDB014027

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

77220501

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

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 3beta-3-Hydroxy-18-lupen-21-one (HMDB0035355)

MOL for HMDB0035355 (3beta-3-Hydroxy-18-lupen-21-one)

3D MOL for HMDB0035355 (3beta-3-Hydroxy-18-lupen-21-one)

3D SDF for HMDB0035355 (3beta-3-Hydroxy-18-lupen-21-one)

3D-SDF for HMDB0035355 (3beta-3-Hydroxy-18-lupen-21-one)

PDB for HMDB0035355 (3beta-3-Hydroxy-18-lupen-21-one)

3D PDB for HMDB0035355 (3beta-3-Hydroxy-18-lupen-21-one)

SMILES for HMDB0035355 (3beta-3-Hydroxy-18-lupen-21-one)

INCHI for HMDB0035355 (3beta-3-Hydroxy-18-lupen-21-one)

Structure for HMDB0035355 (3beta-3-Hydroxy-18-lupen-21-one)

3D Structure for HMDB0035355 (3beta-3-Hydroxy-18-lupen-21-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra