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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 07:39:35 UTC

Update Date

2021-09-24 07:39:36 UTC

HMDB ID

HMDB0304159

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate

Description

3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate can be found in a number of food items such as cornmint, black elderberry, garden rhubarb, and black radish, which makes 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate a potential biomarker for the consumption of these food products.

Structure

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


  Mrv1533005141521402D          

 32 35  0  0  0  0            999 V2000
    6.9960   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7104   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7104   -3.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4249   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1394   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8538   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5683   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5683   -3.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8783   -3.4534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 18 19  2  0  0  0  0
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 17 30  1  0  0  0  0
 27 32  1  0  0  0  0
 12 18  1  0  0  0  0
  9 13  1  0  0  0  0
M  CHG  1  25  -1
M  END

HMDB0304159
     RDKit          3D
3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate
 79 82  0  0  0  0  0  0  0  0999 V2000
    6.3494    0.6130    1.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
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 32 77  1  0
 32 78  1  0
 32 79  1  0
M  CHG  1  27  -1
M  END


  Mrv1533005141521402D          

 32 35  0  0  0  0            999 V2000
    6.9960   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 21 30  1  0  0  0  0
 17 30  1  0  0  0  0
 27 32  1  0  0  0  0
 12 18  1  0  0  0  0
  9 13  1  0  0  0  0
M  CHG  1  25  -1
M  END
> <DATABASE_ID>
HMDB0304159

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCCC(C)C1CCC2C3=CCC4C(C)(CCC(O)C4(C)C([O-])=O)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h10,18-19,21-25,30H,7-9,11-17H2,1-6H3,(H,31,32)/p-1

> <INCHI_KEY>
UQFZKTIHSICSPG-UHFFFAOYSA-M

> <FORMULA>
C29H47O3

> <MOLECULAR_WEIGHT>
443.693

> <EXACT_MASS>
443.353068953

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
53.656660084425454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-2,6,15-trimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-ene-6-carboxylate

> <ALOGPS_LOGP>
6.98

> <JCHEM_LOGP>
7.0475553060000005

> <ALOGPS_LOGS>
-6.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.716551005351779

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.590057947562338

> <JCHEM_PKA_STRONGEST_BASIC>
-3.03779262503915

> <JCHEM_POLAR_SURFACE_AREA>
60.36

> <JCHEM_REFRACTIVITY>
142.0405

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.43e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2,6,15-trimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-ene-6-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304159
     RDKit          3D
3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate
 79 82  0  0  0  0  0  0  0  0999 V2000
    6.3494    0.6130    1.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2338    0.3752    0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5241    1.1975    0.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7359    0.7491   -0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5359    0.1154   -1.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3068    0.3202   -0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0813   -0.3353   -1.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3971   -1.7796   -1.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845    0.0348   -0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9322   -0.4406    0.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4839   -0.6674    1.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1457   -1.0779    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6021   -1.0239   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4028   -2.0488    0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8585   -1.8568    0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4024   -0.5829    0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4248    0.5226    0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7410    0.7923    1.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0232    1.8543    0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3882    1.9344    0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2245    0.9883   -0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5744    1.1553    0.1298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7881   -0.4033    0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7789   -0.8249    1.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1614   -1.2665   -0.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4215   -0.7915   -1.9954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2462   -2.6449   -0.7351 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.3453    0.1966   -0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3493    1.2989   -0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1718    0.9298   -1.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5634   -0.3179   -1.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5949   -1.2347   -2.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0198    1.0154    2.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6259    1.4336    1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9183   -0.3096    2.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5223   -0.7188    0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1801    2.2131    1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0960    1.2169   -0.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0594    0.7089    1.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6104    1.8906   -0.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5825    0.5653   -1.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7764   -0.9882   -1.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3742    0.4396   -2.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4197   -0.1783    0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1049    1.3845   -0.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0218    0.1053   -2.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5517   -2.4704   -1.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2748   -2.0870   -0.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7043   -2.0123   -2.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9148    1.1776   -0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5461   -1.3471    1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3431    0.3362    1.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4655   -1.4485    2.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0730    0.2550    1.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1239   -2.1738   -0.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9727   -2.9835    0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3672   -2.7531    0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1193   -1.7781   -0.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4549   -0.8165    1.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2153   -0.0984    2.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1941    1.7339    1.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6087    0.9401    2.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1513    1.9555   -0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4350    2.7125    0.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7948    2.9668    0.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4113    1.4861    1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9986    1.1970   -1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0959    1.0803   -0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3192   -1.5975    2.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7204   -1.1822    0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0000    0.0493    2.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7794    0.0278   -1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9964    1.7512    0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8575    2.1521   -1.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5353    1.8114   -1.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4993    0.8780   -2.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3332   -2.2939   -1.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2582   -0.9189   -2.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4986   -1.1088   -2.7946 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
  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
 12 13  1  0
 13 14  2  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
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 25 27  1  0
 17 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31  9  1  0
 31 12  1  0
 28 13  1  0
 23 16  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
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  0
 11 54  1  0
 12 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  0
 18 60  1  0
 18 61  1  0
 18 62  1  0
 19 63  1  0
 19 64  1  0
 20 65  1  0
 20 66  1  0
 21 67  1  0
 22 68  1  0
 24 69  1  0
 24 70  1  0
 24 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  0
 30 76  1  0
 32 77  1  0
 32 78  1  0
 32 79  1  0
M  CHG  1  27  -1
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      13.059  -3.899   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.393  -4.669   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.393  -6.209   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.726  -3.899   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.060  -4.669   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.394  -3.899   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.728  -4.669   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.728  -6.209   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.061  -3.899   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.222  -2.367   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.729  -2.047   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.499  -3.381   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.468  -4.525   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.324  -5.556   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.944  -5.990   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.450  -6.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      25.481  -5.166   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      25.005  -3.701   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      26.035  -2.556   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      27.542  -2.877   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      28.018  -4.341   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      29.524  -4.661   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      29.578  -3.122   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      31.049  -4.447   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      31.626  -3.019   0.000  0.00  0.00           O-1
HETATM   26  O   UNK     0      31.997  -5.661   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      30.000  -6.126   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      28.969  -7.271   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      27.463  -6.950   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      26.987  -5.486   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      25.957  -6.630   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      31.506  -6.446   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14   15    9                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   30                                                  
CONECT   18   17   19   12                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   30                                                  
CONECT   22   21   23   24   27                                             
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   22   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   21   17                                             
CONECT   31   30                                                            
CONECT   32   27                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0304159
HETATM    1  C1  UNL     1       6.349   0.613   1.700  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.234   0.375   0.524  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.524   1.198   0.751  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.736   0.749  -0.810  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.536   0.115  -1.371  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.307   0.320  -0.576  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.081  -0.335  -1.276  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.397  -1.780  -1.374  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.885   0.035  -0.449  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.932  -0.441   0.946  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.484  -0.667   1.373  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.146  -1.078   0.085  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.602  -1.024  -0.005  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.403  -2.049   0.302  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.858  -1.857   0.158  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.402  -0.583   0.759  1.00  0.00           C  
HETATM   17  C17 UNL     1      -3.425   0.523   0.547  1.00  0.00           C  
HETATM   18  C18 UNL     1      -2.741   0.792   1.874  1.00  0.00           C  
HETATM   19  C19 UNL     1      -4.023   1.854   0.155  1.00  0.00           C  
HETATM   20  C20 UNL     1      -5.388   1.934   0.807  1.00  0.00           C  
HETATM   21  C21 UNL     1      -6.225   0.988  -0.064  1.00  0.00           C  
HETATM   22  O1  UNL     1      -7.574   1.155   0.130  1.00  0.00           O  
HETATM   23  C22 UNL     1      -5.788  -0.403   0.299  1.00  0.00           C  
HETATM   24  C23 UNL     1      -6.779  -0.825   1.409  1.00  0.00           C  
HETATM   25  C24 UNL     1      -6.161  -1.266  -0.851  1.00  0.00           C  
HETATM   26  O2  UNL     1      -6.421  -0.792  -1.995  1.00  0.00           O  
HETATM   27  O3  UNL     1      -6.246  -2.645  -0.735  1.00  0.00           O1-
HETATM   28  C25 UNL     1      -2.345   0.197  -0.459  1.00  0.00           C  
HETATM   29  C26 UNL     1      -1.349   1.299  -0.589  1.00  0.00           C  
HETATM   30  C27 UNL     1      -0.172   0.930  -1.419  1.00  0.00           C  
HETATM   31  C28 UNL     1       0.563  -0.318  -1.002  1.00  0.00           C  
HETATM   32  C29 UNL     1       0.595  -1.235  -2.212  1.00  0.00           C  
HETATM   33  H1  UNL     1       7.020   1.015   2.540  1.00  0.00           H  
HETATM   34  H2  UNL     1       5.626   1.434   1.562  1.00  0.00           H  
HETATM   35  H3  UNL     1       5.918  -0.310   2.156  1.00  0.00           H  
HETATM   36  H4  UNL     1       7.522  -0.719   0.577  1.00  0.00           H  
HETATM   37  H5  UNL     1       8.180   2.213   1.031  1.00  0.00           H  
HETATM   38  H6  UNL     1       9.096   1.217  -0.182  1.00  0.00           H  
HETATM   39  H7  UNL     1       9.059   0.709   1.593  1.00  0.00           H  
HETATM   40  H8  UNL     1       6.610   1.891  -0.788  1.00  0.00           H  
HETATM   41  H9  UNL     1       7.583   0.565  -1.534  1.00  0.00           H  
HETATM   42  H10 UNL     1       5.776  -0.988  -1.504  1.00  0.00           H  
HETATM   43  H11 UNL     1       5.374   0.440  -2.445  1.00  0.00           H  
HETATM   44  H12 UNL     1       4.420  -0.178   0.416  1.00  0.00           H  
HETATM   45  H13 UNL     1       4.105   1.385  -0.387  1.00  0.00           H  
HETATM   46  H14 UNL     1       3.022   0.105  -2.282  1.00  0.00           H  
HETATM   47  H15 UNL     1       2.552  -2.470  -1.144  1.00  0.00           H  
HETATM   48  H16 UNL     1       4.275  -2.087  -0.745  1.00  0.00           H  
HETATM   49  H17 UNL     1       3.704  -2.012  -2.415  1.00  0.00           H  
HETATM   50  H18 UNL     1       1.915   1.178  -0.386  1.00  0.00           H  
HETATM   51  H19 UNL     1       2.546  -1.347   1.111  1.00  0.00           H  
HETATM   52  H20 UNL     1       2.343   0.336   1.618  1.00  0.00           H  
HETATM   53  H21 UNL     1       0.465  -1.448   2.152  1.00  0.00           H  
HETATM   54  H22 UNL     1       0.073   0.255   1.812  1.00  0.00           H  
HETATM   55  H23 UNL     1       0.124  -2.174  -0.087  1.00  0.00           H  
HETATM   56  H24 UNL     1      -1.973  -2.983   0.644  1.00  0.00           H  
HETATM   57  H25 UNL     1      -4.367  -2.753   0.589  1.00  0.00           H  
HETATM   58  H26 UNL     1      -4.119  -1.778  -0.940  1.00  0.00           H  
HETATM   59  H27 UNL     1      -4.455  -0.817   1.872  1.00  0.00           H  
HETATM   60  H28 UNL     1      -2.215  -0.098   2.257  1.00  0.00           H  
HETATM   61  H29 UNL     1      -2.194   1.734   1.918  1.00  0.00           H  
HETATM   62  H30 UNL     1      -3.609   0.940   2.597  1.00  0.00           H  
HETATM   63  H31 UNL     1      -4.151   1.956  -0.939  1.00  0.00           H  
HETATM   64  H32 UNL     1      -3.435   2.712   0.558  1.00  0.00           H  
HETATM   65  H33 UNL     1      -5.795   2.967   0.783  1.00  0.00           H  
HETATM   66  H34 UNL     1      -5.411   1.486   1.821  1.00  0.00           H  
HETATM   67  H35 UNL     1      -5.999   1.197  -1.131  1.00  0.00           H  
HETATM   68  H36 UNL     1      -8.096   1.080  -0.710  1.00  0.00           H  
HETATM   69  H37 UNL     1      -6.319  -1.597   2.060  1.00  0.00           H  
HETATM   70  H38 UNL     1      -7.720  -1.182   0.989  1.00  0.00           H  
HETATM   71  H39 UNL     1      -7.000   0.049   2.054  1.00  0.00           H  
HETATM   72  H40 UNL     1      -2.779   0.028  -1.477  1.00  0.00           H  
HETATM   73  H41 UNL     1      -0.996   1.751   0.336  1.00  0.00           H  
HETATM   74  H42 UNL     1      -1.857   2.152  -1.151  1.00  0.00           H  
HETATM   75  H43 UNL     1       0.535   1.811  -1.388  1.00  0.00           H  
HETATM   76  H44 UNL     1      -0.499   0.878  -2.476  1.00  0.00           H  
HETATM   77  H45 UNL     1       0.333  -2.294  -1.951  1.00  0.00           H  
HETATM   78  H46 UNL     1      -0.258  -0.919  -2.872  1.00  0.00           H  
HETATM   79  H47 UNL     1       1.499  -1.109  -2.795  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    4   36
CONECT    3   37   38   39
CONECT    4    5   40   41
CONECT    5    6   42   43
CONECT    6    7   44   45
CONECT    7    8    9   46
CONECT    8   47   48   49
CONECT    9   10   31   50
CONECT   10   11   51   52
CONECT   11   12   53   54
CONECT   12   13   31   55
CONECT   13   14   14   28
CONECT   14   15   56
CONECT   15   16   57   58
CONECT   16   17   23   59
CONECT   17   18   19   28
CONECT   18   60   61   62
CONECT   19   20   63   64
CONECT   20   21   65   66
CONECT   21   22   23   67
CONECT   22   68
CONECT   23   24   25
CONECT   24   69   70   71
CONECT   25   26   26   27
CONECT   28   29   72
CONECT   29   30   73   74
CONECT   30   31   75   76
CONECT   31   32
CONECT   32   77   78   79
END

HMDB0304159
     RDKit          3D
3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate
 79 82  0  0  0  0  0  0  0  0999 V2000
    6.3494    0.6130    1.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2338    0.3752    0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5241    1.1975    0.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7359    0.7491   -0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5359    0.1154   -1.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3068    0.3202   -0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0813   -0.3353   -1.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3971   -1.7796   -1.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845    0.0348   -0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9322   -0.4406    0.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4839   -0.6674    1.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1457   -1.0779    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6021   -1.0239   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4028   -2.0488    0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8585   -1.8568    0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4024   -0.5829    0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4248    0.5226    0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7410    0.7923    1.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0232    1.8543    0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3882    1.9344    0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2245    0.9883   -0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5744    1.1553    0.1298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7881   -0.4033    0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7789   -0.8249    1.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1614   -1.2665   -0.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4215   -0.7915   -1.9954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2462   -2.6449   -0.7351 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.3453    0.1966   -0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3493    1.2989   -0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1718    0.9298   -1.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5634   -0.3179   -1.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5949   -1.2347   -2.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0198    1.0154    2.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6259    1.4336    1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9183   -0.3096    2.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5223   -0.7188    0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1801    2.2131    1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0960    1.2169   -0.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0594    0.7089    1.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6104    1.8906   -0.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5825    0.5653   -1.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7764   -0.9882   -1.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3742    0.4396   -2.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4197   -0.1783    0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1049    1.3845   -0.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0218    0.1053   -2.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5517   -2.4704   -1.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2748   -2.0870   -0.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7043   -2.0123   -2.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9148    1.1776   -0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5461   -1.3471    1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3431    0.3362    1.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4655   -1.4485    2.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0730    0.2550    1.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1239   -2.1738   -0.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9727   -2.9835    0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3672   -2.7531    0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1193   -1.7781   -0.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4549   -0.8165    1.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2153   -0.0984    2.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1941    1.7339    1.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6087    0.9401    2.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1513    1.9555   -0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4350    2.7125    0.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7948    2.9668    0.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4113    1.4861    1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9986    1.1970   -1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0959    1.0803   -0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3192   -1.5975    2.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7204   -1.1822    0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0000    0.0493    2.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7794    0.0278   -1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9964    1.7512    0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8575    2.1521   -1.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5353    1.8114   -1.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4993    0.8780   -2.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3332   -2.2939   -1.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2582   -0.9189   -2.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4986   -1.1088   -2.7946 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
  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
 12 13  1  0
 13 14  2  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
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 25 27  1  0
 17 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31  9  1  0
 31 12  1  0
 28 13  1  0
 23 16  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
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  0
 11 54  1  0
 12 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  0
 18 60  1  0
 18 61  1  0
 18 62  1  0
 19 63  1  0
 19 64  1  0
 20 65  1  0
 20 66  1  0
 21 67  1  0
 22 68  1  0
 24 69  1  0
 24 70  1  0
 24 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  0
 30 76  1  0
 32 77  1  0
 32 78  1  0
 32 79  1  0
M  CHG  1  27  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3Β-hydroxy-4β-methyl-5α-cholest-7-ene-4α-carboxylic acid	Generator

Chemical Formula

C₂₉H₄₇O₃

Average Molecular Weight

443.693

Monoisotopic Molecular Weight

443.353068953

IUPAC Name

5-hydroxy-2,6,15-trimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-ene-6-carboxylate

Traditional Name

5-hydroxy-2,6,15-trimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-ene-6-carboxylate

CAS Registry Number

Not Available

SMILES

CC(C)CCCC(C)C1CCC2C3=CCC4C(C)(CCC(O)C4(C)C([O-])=O)C3CCC12C

InChI Identifier

InChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h10,18-19,21-25,30H,7-9,11-17H2,1-6H3,(H,31,32)/p-1

InChI Key

UQFZKTIHSICSPG-UHFFFAOYSA-M

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cholestane steroids

Direct Parent

Cholesterols and derivatives

Alternative Parents

Substituents

Cholesterol
Cholesterol-skeleton
Diterpenoid
Steroid acid
4-carboxy steroid
3-hydroxysteroid
3-hydroxy-delta-7-steroid
Hydroxysteroid
Delta-7-steroid
Beta-hydroxy acid
Hydroxy acid
Cyclic alcohol
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic anion
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

a small molecule (CPD-5846 )

Ontology

Not Available

Not Available

Not Available

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	6.98	ALOGPS
logP	7.05	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	4.59	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	60.36 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	142.04 m³·mol⁻¹	ChemAxon
Polarizability	53.66 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	212.168	32859911
AllCCS	[M+H-H2O]+	210.337	32859911
AllCCS	[M+Na]+	214.327	32859911
AllCCS	[M+NH4]+	213.848	32859911
AllCCS	[M-H]-	209.009	32859911
AllCCS	[M+Na-2H]-	211.272	32859911
AllCCS	[M+HCOO]-	213.915	32859911
DeepCCS	[M-2H]-	249.533	30932474
DeepCCS	[M+Na]+	225.699	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate 10V, Negative-QTOF	splash10-004i-0003900000-949d543074ebdf449923	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate 20V, Negative-QTOF	splash10-003s-0009400000-43ce3848aba1f2d943a4	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate 40V, Negative-QTOF	splash10-001i-0009000000-90997fcb291cab55c4d4	2019-02-23	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

FDB030469

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

73760490

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 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate (HMDB0304159)

MOL for HMDB0304159 (3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate)

3D MOL for HMDB0304159 (3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate)

3D SDF for HMDB0304159 (3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate)

3D-SDF for HMDB0304159 (3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate)

PDB for HMDB0304159 (3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate)

3D PDB for HMDB0304159 (3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate)

SMILES for HMDB0304159 (3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate)

INCHI for HMDB0304159 (3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate)

Structure for HMDB0304159 (3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate)

3D Structure for HMDB0304159 (3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra