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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 05:57:18 UTC

Update Date

2021-09-24 05:57:18 UTC

HMDB ID

HMDB0303954

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(22R,23R)-22,23-dihydroxy-campest-4-en-3-one

Description

(22r,23r)-22,23-dihydroxy-campest-4-en-3-one belongs to dihydroxy bile acids, alcohols and derivatives class of compounds. Those are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups (22r,23r)-22,23-dihydroxy-campest-4-en-3-one is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). (22r,23r)-22,23-dihydroxy-campest-4-en-3-one can be found in a number of food items such as black radish, chinese water chestnut, arrowroot, and lemon grass, which makes (22r,23r)-22,23-dihydroxy-campest-4-en-3-one a potential biomarker for the consumption of these food products.

Structure

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


  Mrv1533005141512232D          

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M  END

HMDB0303954
     RDKit          3D
(22R,23R)-22,23-dihydroxy-campest-4-en-3-one
 77 80  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533005141512232D          

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M  END
> <DATABASE_ID>
HMDB0303954

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(C)C(O)C(O)C(C)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H46O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h15-18,21-26,30-31H,7-14H2,1-6H3

> <INCHI_KEY>
PCLHVGYGQYOJEF-UHFFFAOYSA-N

> <FORMULA>
C28H46O3

> <MOLECULAR_WEIGHT>
430.673

> <EXACT_MASS>
430.344695341

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
52.058618389345874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
5.661439401000001

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.080752861306948

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.655673175170278

> <JCHEM_PKA_STRONGEST_BASIC>
-3.254723053916945

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
126.99069999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303954
     RDKit          3D
(22R,23R)-22,23-dihydroxy-campest-4-en-3-one
 77 80  0  0  0  0  0  0  0  0999 V2000
    6.9603    1.5669   -1.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6129    0.8722   -1.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3811    0.0123   -2.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5882    0.0396    0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6892   -1.0246    0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2910   -0.7143    0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4276   -1.4324    1.5386 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1679    0.2503    0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4683    1.1306    1.5238 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8261   -0.4128    0.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9276   -1.1707    2.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8057    0.6684    0.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8018    1.3368   -0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6202    1.5769   -0.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3896    1.2911    0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8135    0.9758    0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7606    1.7252    1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1137    1.6738    0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4619    0.3375   -0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7439    0.0462   -0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2390   -1.2209   -0.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4707   -1.3958   -0.9579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2945   -2.3076   -1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9865   -2.0785   -0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4706   -0.6698   -0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2417   -0.4570   -2.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2010   -0.4620    0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0567   -1.3114   -0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9517   -1.1308    0.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893    0.2763    1.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8180    0.5822    2.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8633    2.5817   -1.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5764    0.9921   -1.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4693    1.6405   -0.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8283    1.6535   -1.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5091    0.6998   -3.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1951   -0.7452   -2.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3756   -0.4406   -2.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8296    0.6928    1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9013   -1.3794    1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2663   -1.8661   -0.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6167   -0.6105   -0.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2025   -1.4045   -0.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9369   -0.8481    2.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0709    0.8973   -0.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8472    1.9806    1.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6926   -1.1238   -0.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9559   -1.2888    2.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -0.7005    2.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -2.2146    1.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1611    1.4563    1.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2789    0.6569   -1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3879    2.2716   -0.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9504    1.0003   -1.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7486    2.6639   -1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3282    2.2496    0.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1067    1.3296   -0.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4599    2.7580    1.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8021    1.1050    1.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8582    1.9164    1.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2505    2.4462   -0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4990    0.7676    0.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7370   -3.2423   -0.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1953   -2.5475   -2.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2554   -2.7941   -0.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0699   -2.2375    0.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8026    0.4163   -2.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6407   -1.3388   -2.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1797   -0.2776   -2.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4160   -0.6784    1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7018   -1.1980   -1.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3666   -2.3930   -0.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3615   -1.6216    1.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1306   -1.7945    0.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1183    0.9031    3.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2563   -0.3089    3.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5411    1.4018    2.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 12  1  0
 30 15  1  0
 27 16  1  0
 25 19  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 20 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 26 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 31 75  1  0
 31 76  1  0
 31 77  1  0
M  END

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0      -1.819 -14.029   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.486 -13.259   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.848 -14.029   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.182 -13.259   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.182 -11.719   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.515 -14.029   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.849 -13.259   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.183 -14.029   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.590 -13.403   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.065 -11.938   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.572 -11.618   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.602 -12.762   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.109 -12.442   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.584 -10.977   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.091 -10.657   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.121 -11.802   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.645 -13.266   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.139 -13.586   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.663 -15.051   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.157 -15.371   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.126 -14.227   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.620 -14.547   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.850 -15.881   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.344 -15.560   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      16.628 -11.481   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      11.078 -11.298   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.445 -12.372   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.849 -11.719   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.515 -15.569   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.848 -15.569   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.486 -11.719   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   31                                                  
CONECT    3    2    4   30                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   29                                                  
CONECT    7    6    8   28                                                  
CONECT    8    7    9   24                                                  
CONECT    9    8   10   22   27                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   21                                                  
CONECT   13   12   14   18   26                                             
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   25                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   12                                                  
CONECT   22   21   23    9                                                  
CONECT   23   22   24                                                       
CONECT   24   23    8                                                       
CONECT   25   16                                                            
CONECT   26   13                                                            
CONECT   27    9                                                            
CONECT   28    7                                                            
CONECT   29    6                                                            
CONECT   30    3                                                            
CONECT   31    2                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0303954
HETATM    1  C1  UNL     1       6.960   1.567  -1.263  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.613   0.872  -1.104  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.381   0.012  -2.325  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.588   0.040   0.163  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.689  -1.025   0.107  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.291  -0.714   0.327  1.00  0.00           C  
HETATM    7  O1  UNL     1       4.428  -1.432   1.539  1.00  0.00           O  
HETATM    8  C7  UNL     1       3.168   0.250   0.462  1.00  0.00           C  
HETATM    9  O2  UNL     1       3.468   1.131   1.524  1.00  0.00           O  
HETATM   10  C8  UNL     1       1.826  -0.413   0.745  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.928  -1.171   2.023  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.806   0.668   0.739  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.802   1.337  -0.611  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.620   1.577  -0.993  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.390   1.291   0.280  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.813   0.976   0.079  1.00  0.00           C  
HETATM   17  C15 UNL     1      -3.761   1.725   1.018  1.00  0.00           C  
HETATM   18  C16 UNL     1      -5.114   1.674   0.392  1.00  0.00           C  
HETATM   19  C17 UNL     1      -5.462   0.338  -0.149  1.00  0.00           C  
HETATM   20  C18 UNL     1      -6.744   0.046  -0.239  1.00  0.00           C  
HETATM   21  C19 UNL     1      -7.239  -1.221  -0.748  1.00  0.00           C  
HETATM   22  O3  UNL     1      -8.471  -1.396  -0.958  1.00  0.00           O  
HETATM   23  C20 UNL     1      -6.294  -2.308  -1.021  1.00  0.00           C  
HETATM   24  C21 UNL     1      -4.986  -2.079  -0.338  1.00  0.00           C  
HETATM   25  C22 UNL     1      -4.471  -0.670  -0.587  1.00  0.00           C  
HETATM   26  C23 UNL     1      -4.242  -0.457  -2.068  1.00  0.00           C  
HETATM   27  C24 UNL     1      -3.201  -0.462   0.168  1.00  0.00           C  
HETATM   28  C25 UNL     1      -2.057  -1.311  -0.239  1.00  0.00           C  
HETATM   29  C26 UNL     1      -0.952  -1.131   0.795  1.00  0.00           C  
HETATM   30  C27 UNL     1      -0.589   0.276   1.057  1.00  0.00           C  
HETATM   31  C28 UNL     1      -0.818   0.582   2.545  1.00  0.00           C  
HETATM   32  H1  UNL     1       6.863   2.582  -1.660  1.00  0.00           H  
HETATM   33  H2  UNL     1       7.576   0.992  -1.988  1.00  0.00           H  
HETATM   34  H3  UNL     1       7.469   1.641  -0.272  1.00  0.00           H  
HETATM   35  H4  UNL     1       4.828   1.653  -1.092  1.00  0.00           H  
HETATM   36  H5  UNL     1       5.509   0.700  -3.211  1.00  0.00           H  
HETATM   37  H6  UNL     1       6.195  -0.745  -2.449  1.00  0.00           H  
HETATM   38  H7  UNL     1       4.376  -0.441  -2.331  1.00  0.00           H  
HETATM   39  H8  UNL     1       5.830   0.693   1.020  1.00  0.00           H  
HETATM   40  H9  UNL     1       6.901  -1.379   1.117  1.00  0.00           H  
HETATM   41  H10 UNL     1       6.266  -1.866  -0.482  1.00  0.00           H  
HETATM   42  H11 UNL     1       7.617  -0.610  -0.336  1.00  0.00           H  
HETATM   43  H12 UNL     1       4.202  -1.404  -0.518  1.00  0.00           H  
HETATM   44  H13 UNL     1       4.937  -0.848   2.172  1.00  0.00           H  
HETATM   45  H14 UNL     1       3.071   0.897  -0.433  1.00  0.00           H  
HETATM   46  H15 UNL     1       3.847   1.981   1.188  1.00  0.00           H  
HETATM   47  H16 UNL     1       1.693  -1.124  -0.125  1.00  0.00           H  
HETATM   48  H17 UNL     1       0.956  -1.289   2.550  1.00  0.00           H  
HETATM   49  H18 UNL     1       2.600  -0.700   2.782  1.00  0.00           H  
HETATM   50  H19 UNL     1       2.250  -2.215   1.794  1.00  0.00           H  
HETATM   51  H20 UNL     1       1.161   1.456   1.466  1.00  0.00           H  
HETATM   52  H21 UNL     1       1.279   0.657  -1.375  1.00  0.00           H  
HETATM   53  H22 UNL     1       1.388   2.272  -0.632  1.00  0.00           H  
HETATM   54  H23 UNL     1      -0.950   1.000  -1.853  1.00  0.00           H  
HETATM   55  H24 UNL     1      -0.749   2.664  -1.271  1.00  0.00           H  
HETATM   56  H25 UNL     1      -1.328   2.250   0.877  1.00  0.00           H  
HETATM   57  H26 UNL     1      -3.107   1.330  -0.954  1.00  0.00           H  
HETATM   58  H27 UNL     1      -3.460   2.758   1.184  1.00  0.00           H  
HETATM   59  H28 UNL     1      -3.802   1.105   1.947  1.00  0.00           H  
HETATM   60  H29 UNL     1      -5.858   1.916   1.193  1.00  0.00           H  
HETATM   61  H30 UNL     1      -5.250   2.446  -0.398  1.00  0.00           H  
HETATM   62  H31 UNL     1      -7.499   0.768   0.074  1.00  0.00           H  
HETATM   63  H32 UNL     1      -6.737  -3.242  -0.569  1.00  0.00           H  
HETATM   64  H33 UNL     1      -6.195  -2.547  -2.107  1.00  0.00           H  
HETATM   65  H34 UNL     1      -4.255  -2.794  -0.781  1.00  0.00           H  
HETATM   66  H35 UNL     1      -5.070  -2.237   0.739  1.00  0.00           H  
HETATM   67  H36 UNL     1      -4.803   0.416  -2.460  1.00  0.00           H  
HETATM   68  H37 UNL     1      -4.641  -1.339  -2.641  1.00  0.00           H  
HETATM   69  H38 UNL     1      -3.180  -0.278  -2.319  1.00  0.00           H  
HETATM   70  H39 UNL     1      -3.416  -0.678   1.244  1.00  0.00           H  
HETATM   71  H40 UNL     1      -1.702  -1.198  -1.258  1.00  0.00           H  
HETATM   72  H41 UNL     1      -2.367  -2.393  -0.135  1.00  0.00           H  
HETATM   73  H42 UNL     1      -1.362  -1.622   1.729  1.00  0.00           H  
HETATM   74  H43 UNL     1      -0.131  -1.795   0.473  1.00  0.00           H  
HETATM   75  H44 UNL     1       0.118   0.903   3.044  1.00  0.00           H  
HETATM   76  H45 UNL     1      -1.256  -0.309   3.050  1.00  0.00           H  
HETATM   77  H46 UNL     1      -1.541   1.402   2.689  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    4   35
CONECT    3   36   37   38
CONECT    4    5    6   39
CONECT    5   40   41   42
CONECT    6    7    8   43
CONECT    7   44
CONECT    8    9   10   45
CONECT    9   46
CONECT   10   11   12   47
CONECT   11   48   49   50
CONECT   12   13   30   51
CONECT   13   14   52   53
CONECT   14   15   54   55
CONECT   15   16   30   56
CONECT   16   17   27   57
CONECT   17   18   58   59
CONECT   18   19   60   61
CONECT   19   20   20   25
CONECT   20   21   62
CONECT   21   22   22   23
CONECT   23   24   63   64
CONECT   24   25   65   66
CONECT   25   26   27
CONECT   26   67   68   69
CONECT   27   28   70
CONECT   28   29   71   72
CONECT   29   30   73   74
CONECT   30   31
CONECT   31   75   76   77
END

HMDB0303954
     RDKit          3D
(22R,23R)-22,23-dihydroxy-campest-4-en-3-one
 77 80  0  0  0  0  0  0  0  0999 V2000
    6.9603    1.5669   -1.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6129    0.8722   -1.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3811    0.0123   -2.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5882    0.0396    0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6892   -1.0246    0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2910   -0.7143    0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4276   -1.4324    1.5386 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1679    0.2503    0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4683    1.1306    1.5238 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8261   -0.4128    0.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9276   -1.1707    2.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8057    0.6684    0.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8018    1.3368   -0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6202    1.5769   -0.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3896    1.2911    0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8135    0.9758    0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7606    1.7252    1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1137    1.6738    0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4619    0.3375   -0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7439    0.0462   -0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2390   -1.2209   -0.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4707   -1.3958   -0.9579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2945   -2.3076   -1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9865   -2.0785   -0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4706   -0.6698   -0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2417   -0.4570   -2.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2010   -0.4620    0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0567   -1.3114   -0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9517   -1.1308    0.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893    0.2763    1.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8180    0.5822    2.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8633    2.5817   -1.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5764    0.9921   -1.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4693    1.6405   -0.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8283    1.6535   -1.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5091    0.6998   -3.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1951   -0.7452   -2.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3756   -0.4406   -2.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8296    0.6928    1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9013   -1.3794    1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2663   -1.8661   -0.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6167   -0.6105   -0.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2025   -1.4045   -0.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9369   -0.8481    2.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0709    0.8973   -0.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8472    1.9806    1.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6926   -1.1238   -0.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9559   -1.2888    2.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -0.7005    2.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -2.2146    1.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1611    1.4563    1.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2789    0.6569   -1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3879    2.2716   -0.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9504    1.0003   -1.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7486    2.6639   -1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3282    2.2496    0.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1067    1.3296   -0.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4599    2.7580    1.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8021    1.1050    1.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8582    1.9164    1.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2505    2.4462   -0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4990    0.7676    0.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7370   -3.2423   -0.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1953   -2.5475   -2.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2554   -2.7941   -0.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0699   -2.2375    0.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8026    0.4163   -2.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6407   -1.3388   -2.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1797   -0.2776   -2.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4160   -0.6784    1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7018   -1.1980   -1.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3666   -2.3930   -0.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3615   -1.6216    1.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1306   -1.7945    0.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1183    0.9031    3.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2563   -0.3089    3.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5411    1.4018    2.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 12  1  0
 30 15  1  0
 27 16  1  0
 25 19  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
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 15 56  1  0
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 17 59  1  0
 18 60  1  0
 18 61  1  0
 20 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 26 67  1  0
 26 68  1  0
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 27 70  1  0
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 28 72  1  0
 29 73  1  0
 29 74  1  0
 31 75  1  0
 31 76  1  0
 31 77  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₄₆O₃

Average Molecular Weight

430.673

Monoisotopic Molecular Weight

430.344695341

IUPAC Name

14-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

Traditional Name

14-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

CAS Registry Number

Not Available

SMILES

CC(C)C(C)C(O)C(O)C(C)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C

InChI Identifier

InChI=1S/C28H46O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h15-18,21-26,30-31H,7-14H2,1-6H3

InChI Key

PCLHVGYGQYOJEF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Dihydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Ergostane-skeleton
Ergosterol-skeleton
Dihydroxy bile acid, alcohol, or derivatives
23-hydroxysteroid
22-hydroxysteroid
3-oxo-delta-4-steroid
3-oxosteroid
Oxosteroid
Hydroxysteroid
Delta-4-steroid
Cyclohexenone
1,2-diol
Cyclic ketone
Secondary alcohol
Ketone
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organic oxide
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

a brassinosteroids (CPD-12496 )

Ontology

Not Available

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

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	4.22	ALOGPS
logP	5.66	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	13.66	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	126.99 m³·mol⁻¹	ChemAxon
Polarizability	52.06 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	210.053	32859911
AllCCS	[M+H-H2O]+	208.112	32859911
AllCCS	[M+Na]+	212.341	32859911
AllCCS	[M+NH4]+	211.833	32859911
AllCCS	[M-H]-	208.145	32859911
AllCCS	[M+Na-2H]-	210.285	32859911
AllCCS	[M+HCOO]-	212.792	32859911
DeepCCS	[M-2H]-	235.753	30932474
DeepCCS	[M+Na]+	210.981	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(22R,23R)-22,23-dihydroxy-campest-4-en-3-one,3TMS,isomer #1	CC(C)C(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C	3449.9	Semi standard non polar	33892256
(22R,23R)-22,23-dihydroxy-campest-4-en-3-one,3TMS,isomer #1	CC(C)C(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C	3557.9	Standard non polar	33892256
(22R,23R)-22,23-dihydroxy-campest-4-en-3-one,3TMS,isomer #1	CC(C)C(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C	3722.3	Standard polar	33892256
(22R,23R)-22,23-dihydroxy-campest-4-en-3-one,3TBDMS,isomer #1	CC(C)C(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C	4167.2	Semi standard non polar	33892256
(22R,23R)-22,23-dihydroxy-campest-4-en-3-one,3TBDMS,isomer #1	CC(C)C(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C	4236.6	Standard non polar	33892256
(22R,23R)-22,23-dihydroxy-campest-4-en-3-one,3TBDMS,isomer #1	CC(C)C(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C	3938.7	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22R,23R)-22,23-dihydroxy-campest-4-en-3-one 10V, Positive-QTOF	splash10-01q9-1113900000-3bf9978bfa33749ae234	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22R,23R)-22,23-dihydroxy-campest-4-en-3-one 20V, Positive-QTOF	splash10-0w91-8229200000-c313e02002c833df0052	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22R,23R)-22,23-dihydroxy-campest-4-en-3-one 40V, Positive-QTOF	splash10-001i-9153100000-c9c32ee9ccd9e8b70c37	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22R,23R)-22,23-dihydroxy-campest-4-en-3-one 10V, Negative-QTOF	splash10-004i-0000900000-795b2736ef72759986c0	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22R,23R)-22,23-dihydroxy-campest-4-en-3-one 20V, Negative-QTOF	splash10-00ba-6455900000-38091c1571ebc3013729	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22R,23R)-22,23-dihydroxy-campest-4-en-3-one 40V, Negative-QTOF	splash10-00dj-9233100000-723d909434a8eca37d69	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22R,23R)-22,23-dihydroxy-campest-4-en-3-one 10V, Positive-QTOF	splash10-0002-0093500000-e7667654794378988618	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22R,23R)-22,23-dihydroxy-campest-4-en-3-one 20V, Positive-QTOF	splash10-006t-3494000000-ad1b9f52cebff61c6ea3	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22R,23R)-22,23-dihydroxy-campest-4-en-3-one 40V, Positive-QTOF	splash10-05gl-7931000000-9804936f44275889af5b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22R,23R)-22,23-dihydroxy-campest-4-en-3-one 10V, Negative-QTOF	splash10-004i-0000900000-2b18f2c82fb3a2b7095e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22R,23R)-22,23-dihydroxy-campest-4-en-3-one 20V, Negative-QTOF	splash10-01t9-0422900000-33c2832734d696d926bb	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22R,23R)-22,23-dihydroxy-campest-4-en-3-one 40V, Negative-QTOF	splash10-002b-4069300000-ff603cba2591526ab208	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB030093

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

75144741

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for (22R,23R)-22,23-dihydroxy-campest-4-en-3-one (HMDB0303954)

MOL for HMDB0303954 ((22R,23R)-22,23-dihydroxy-campest-4-en-3-one)

3D MOL for HMDB0303954 ((22R,23R)-22,23-dihydroxy-campest-4-en-3-one)

3D SDF for HMDB0303954 ((22R,23R)-22,23-dihydroxy-campest-4-en-3-one)

3D-SDF for HMDB0303954 ((22R,23R)-22,23-dihydroxy-campest-4-en-3-one)

PDB for HMDB0303954 ((22R,23R)-22,23-dihydroxy-campest-4-en-3-one)

3D PDB for HMDB0303954 ((22R,23R)-22,23-dihydroxy-campest-4-en-3-one)

SMILES for HMDB0303954 ((22R,23R)-22,23-dihydroxy-campest-4-en-3-one)

INCHI for HMDB0303954 ((22R,23R)-22,23-dihydroxy-campest-4-en-3-one)

Structure for HMDB0303954 ((22R,23R)-22,23-dihydroxy-campest-4-en-3-one)

3D Structure for HMDB0303954 ((22R,23R)-22,23-dihydroxy-campest-4-en-3-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra