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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 07:54:02 UTC

Update Date

2021-09-24 07:54:02 UTC

HMDB ID

HMDB0304191

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4alpha-carboxy-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol

Description

4alpha-carboxy-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 4alpha-carboxy-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol can be found in a number of food items such as nutmeg, common persimmon, common salsify, and lemon thyme, which makes 4alpha-carboxy-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol 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
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  9 31  1  0  0  0  0
 13 28  2  0  0  0  0
M  CHG  1  26  -1
M  END

HMDB0304191
     RDKit          3D
4alpha-carboxy-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol
 77 80  0  0  0  0  0  0  0  0999 V2000
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M  CHG  1  29  -1
M  END


  Mrv1533005141521402D          

 32 35  0  0  0  0            999 V2000
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 12 31  1  0  0  0  0
  9 31  1  0  0  0  0
 13 28  2  0  0  0  0
M  CHG  1  26  -1
M  END
> <DATABASE_ID>
HMDB0304191

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC=C(C)C)C1CCC2C3=C(CCC12C)C1(C)CCC(O)C(C)(C1CC3)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H46O3/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/h8,19,21-22,24-25,30H,7,9-17H2,1-6H3,(H,31,32)/p-1

> <INCHI_KEY>
MYWAIWDQTCHPTH-UHFFFAOYSA-M

> <FORMULA>
C29H45O3

> <MOLECULAR_WEIGHT>
441.677

> <EXACT_MASS>
441.337418889

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
53.89048657061352

> <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-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-6-carboxylate

> <ALOGPS_LOGP>
6.71

> <JCHEM_LOGP>
6.598317999999999

> <ALOGPS_LOGS>
-5.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.716008813949259

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.590055980466473

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0380298101870595

> <JCHEM_POLAR_SURFACE_AREA>
60.36

> <JCHEM_REFRACTIVITY>
142.62390000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2,6,15-trimethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-6-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304191
     RDKit          3D
4alpha-carboxy-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol
 77 80  0  0  0  0  0  0  0  0999 V2000
    7.8834   -0.2181   -0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2135   -1.1711    0.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9263   -2.3906    1.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0056   -0.9378    1.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2587    0.2824    0.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9419   -0.0901    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2694    1.1711   -0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2124    1.9488   -1.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9646    1.1322   -0.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8615    0.4160   -2.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3475    0.1823   -2.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2583    0.8427   -1.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5770    0.4026   -0.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9216    0.5021    0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908    0.5701    1.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3939    1.2453    1.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8202    0.5236   -0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9160   -0.9659    0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3439    0.5527    0.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5829    1.9672    1.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4946   -0.3766    2.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1593   -1.6716    1.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4696   -1.5178    1.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7135   -2.5832    0.1661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6313   -0.2215    0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5453   -0.5029   -0.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3449    0.7854    1.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7419    0.5245    2.2688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5733    2.0363    0.5798 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.3079    0.3107   -0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8067   -0.5826   -1.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4819   -0.1410   -1.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8972   -0.5391   -0.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2070   -0.1207   -1.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9661    0.7961    0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3850   -3.2942    0.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9502   -2.4639    2.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9614   -2.3963    0.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5467   -1.6255    1.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9683    0.8477    1.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9021    0.8959    0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4359   -0.7260    0.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2271   -0.6330   -0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088    1.8104    0.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    2.5663   -1.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9480    2.5300   -0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7372    1.1786   -1.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6070    2.1843   -1.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276   -0.5613   -2.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2535    1.0195   -3.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1004   -0.8853   -2.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074    0.5791   -3.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2318    1.9648   -1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2569    1.0695    2.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6383   -0.4666    1.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1662    2.2953    0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1025    1.1663    1.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1169   -1.1994    1.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6525   -1.4770   -0.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1103   -1.3785   -0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6533    2.4206    1.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8927    2.6495    0.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3444    2.0212    2.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5207   -0.6161    2.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0996    0.1019    2.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3543   -2.1867    2.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4565   -2.3783    1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3073   -1.5468    1.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6796   -2.7750    0.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5621   -0.6144   -0.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5311    0.3517   -1.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2867   -1.4676   -1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5586    1.3017   -0.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5435   -0.5006   -2.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7684   -1.6495   -1.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6668    0.6972   -2.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0131   -0.9713   -2.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  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
 14 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 27 29  1  0
 25 30  1  0
 30 31  1  0
 31 32  1  0
 17  9  1  0
 30 19  1  0
 17 12  1  0
 32 13  1  0
  1 33  1  0
  1 34  1  0
  1 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
  6 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 18 58  1  0
 18 59  1  0
 18 60  1  0
 20 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 24 69  1  0
 26 70  1  0
 26 71  1  0
 26 72  1  0
 30 73  1  0
 31 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
M  CHG  1  29  -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     -12.080   0.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.555   0.648   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.974   2.074   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.610  -0.568   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.084  -0.358   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.139  -1.573   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.613  -1.363   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.033   0.064   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.668  -2.579   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.096  -4.058   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.822  -4.922   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.606  -3.977   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.090  -4.248   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.567  -5.696   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.949  -5.967   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.942  -4.790   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.419  -3.342   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.896  -1.893   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.412  -2.164   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.928  -2.436   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.451  -3.884   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.967  -4.155   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.458  -5.061   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.790  -5.834   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.928  -6.507   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.411  -6.771   0.000  0.00  0.00           O-1
HETATM   27  O   UNK     0       3.915  -7.689   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.097  -3.071   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.620  -1.622   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.136  -1.351   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.129  -2.529   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.801  -1.143   0.000  0.00  0.00           C+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   31                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   31                                                  
CONECT   13   12   14   28                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   23                                                  
CONECT   17   16   18   19   28                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25   16                                             
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   17   29   13                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   12    9                                             
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0304191
HETATM    1  C1  UNL     1       7.883  -0.218  -0.213  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.213  -1.171   0.734  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.926  -2.391   1.154  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.006  -0.938   1.195  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.259   0.282   0.792  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.942  -0.090   0.087  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.269   1.171  -0.276  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.212   1.949  -1.211  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.965   1.132  -0.915  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.862   0.416  -2.236  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.347   0.182  -2.413  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.258   0.843  -1.231  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.577   0.403  -0.818  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.922   0.502   0.456  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.891   0.570   1.528  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.394   1.245   1.055  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.820   0.524  -0.167  1.00  0.00           C  
HETATM   18  C18 UNL     1       0.916  -0.966   0.032  1.00  0.00           C  
HETATM   19  C19 UNL     1      -3.344   0.553   0.900  1.00  0.00           C  
HETATM   20  C20 UNL     1      -3.583   1.967   1.412  1.00  0.00           C  
HETATM   21  C21 UNL     1      -3.495  -0.377   2.062  1.00  0.00           C  
HETATM   22  C22 UNL     1      -4.159  -1.672   1.738  1.00  0.00           C  
HETATM   23  C23 UNL     1      -5.470  -1.518   1.044  1.00  0.00           C  
HETATM   24  O1  UNL     1      -5.714  -2.583   0.166  1.00  0.00           O  
HETATM   25  C24 UNL     1      -5.631  -0.222   0.300  1.00  0.00           C  
HETATM   26  C25 UNL     1      -6.545  -0.503  -0.900  1.00  0.00           C  
HETATM   27  C26 UNL     1      -6.345   0.785   1.114  1.00  0.00           C  
HETATM   28  O2  UNL     1      -6.742   0.525   2.269  1.00  0.00           O  
HETATM   29  O3  UNL     1      -6.573   2.036   0.580  1.00  0.00           O1-
HETATM   30  C27 UNL     1      -4.308   0.311  -0.222  1.00  0.00           C  
HETATM   31  C28 UNL     1      -3.807  -0.583  -1.301  1.00  0.00           C  
HETATM   32  C29 UNL     1      -2.482  -0.141  -1.861  1.00  0.00           C  
HETATM   33  H1  UNL     1       8.897  -0.539  -0.456  1.00  0.00           H  
HETATM   34  H2  UNL     1       7.207  -0.121  -1.081  1.00  0.00           H  
HETATM   35  H3  UNL     1       7.966   0.796   0.242  1.00  0.00           H  
HETATM   36  H4  UNL     1       7.385  -3.294   0.811  1.00  0.00           H  
HETATM   37  H5  UNL     1       7.950  -2.464   2.272  1.00  0.00           H  
HETATM   38  H6  UNL     1       8.961  -2.396   0.752  1.00  0.00           H  
HETATM   39  H7  UNL     1       5.547  -1.625   1.866  1.00  0.00           H  
HETATM   40  H8  UNL     1       4.968   0.848   1.692  1.00  0.00           H  
HETATM   41  H9  UNL     1       5.902   0.896   0.173  1.00  0.00           H  
HETATM   42  H10 UNL     1       3.436  -0.726   0.819  1.00  0.00           H  
HETATM   43  H11 UNL     1       4.227  -0.633  -0.841  1.00  0.00           H  
HETATM   44  H12 UNL     1       3.209   1.810   0.640  1.00  0.00           H  
HETATM   45  H13 UNL     1       3.631   2.566  -1.925  1.00  0.00           H  
HETATM   46  H14 UNL     1       4.948   2.530  -0.670  1.00  0.00           H  
HETATM   47  H15 UNL     1       4.737   1.179  -1.813  1.00  0.00           H  
HETATM   48  H16 UNL     1       1.607   2.184  -1.157  1.00  0.00           H  
HETATM   49  H17 UNL     1       2.328  -0.561  -2.271  1.00  0.00           H  
HETATM   50  H18 UNL     1       2.253   1.020  -3.080  1.00  0.00           H  
HETATM   51  H19 UNL     1       0.100  -0.885  -2.396  1.00  0.00           H  
HETATM   52  H20 UNL     1       0.007   0.579  -3.393  1.00  0.00           H  
HETATM   53  H21 UNL     1      -0.232   1.965  -1.316  1.00  0.00           H  
HETATM   54  H22 UNL     1      -1.257   1.069   2.444  1.00  0.00           H  
HETATM   55  H23 UNL     1      -0.638  -0.467   1.811  1.00  0.00           H  
HETATM   56  H24 UNL     1       0.166   2.295   0.790  1.00  0.00           H  
HETATM   57  H25 UNL     1       1.102   1.166   1.902  1.00  0.00           H  
HETATM   58  H26 UNL     1       1.117  -1.199   1.095  1.00  0.00           H  
HETATM   59  H27 UNL     1       1.652  -1.477  -0.581  1.00  0.00           H  
HETATM   60  H28 UNL     1      -0.110  -1.378  -0.209  1.00  0.00           H  
HETATM   61  H29 UNL     1      -2.653   2.421   1.824  1.00  0.00           H  
HETATM   62  H30 UNL     1      -3.893   2.650   0.580  1.00  0.00           H  
HETATM   63  H31 UNL     1      -4.344   2.021   2.190  1.00  0.00           H  
HETATM   64  H32 UNL     1      -2.521  -0.616   2.563  1.00  0.00           H  
HETATM   65  H33 UNL     1      -4.100   0.102   2.889  1.00  0.00           H  
HETATM   66  H34 UNL     1      -4.354  -2.187   2.725  1.00  0.00           H  
HETATM   67  H35 UNL     1      -3.457  -2.378   1.211  1.00  0.00           H  
HETATM   68  H36 UNL     1      -6.307  -1.547   1.801  1.00  0.00           H  
HETATM   69  H37 UNL     1      -6.680  -2.775   0.141  1.00  0.00           H  
HETATM   70  H38 UNL     1      -7.562  -0.614  -0.470  1.00  0.00           H  
HETATM   71  H39 UNL     1      -6.531   0.352  -1.607  1.00  0.00           H  
HETATM   72  H40 UNL     1      -6.287  -1.468  -1.378  1.00  0.00           H  
HETATM   73  H41 UNL     1      -4.559   1.302  -0.701  1.00  0.00           H  
HETATM   74  H42 UNL     1      -4.544  -0.501  -2.154  1.00  0.00           H  
HETATM   75  H43 UNL     1      -3.768  -1.649  -1.052  1.00  0.00           H  
HETATM   76  H44 UNL     1      -2.667   0.697  -2.584  1.00  0.00           H  
HETATM   77  H45 UNL     1      -2.013  -0.971  -2.417  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    4    4
CONECT    3   36   37   38
CONECT    4    5   39
CONECT    5    6   40   41
CONECT    6    7   42   43
CONECT    7    8    9   44
CONECT    8   45   46   47
CONECT    9   10   17   48
CONECT   10   11   49   50
CONECT   11   12   51   52
CONECT   12   13   17   53
CONECT   13   14   14   32
CONECT   14   15   19
CONECT   15   16   54   55
CONECT   16   17   56   57
CONECT   17   18
CONECT   18   58   59   60
CONECT   19   20   21   30
CONECT   20   61   62   63
CONECT   21   22   64   65
CONECT   22   23   66   67
CONECT   23   24   25   68
CONECT   24   69
CONECT   25   26   27   30
CONECT   26   70   71   72
CONECT   27   28   28   29
CONECT   30   31   73
CONECT   31   32   74   75
CONECT   32   76   77
END

HMDB0304191
     RDKit          3D
4alpha-carboxy-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol
 77 80  0  0  0  0  0  0  0  0999 V2000
    7.8834   -0.2181   -0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2135   -1.1711    0.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9263   -2.3906    1.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0056   -0.9378    1.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2587    0.2824    0.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9419   -0.0901    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2694    1.1711   -0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2124    1.9488   -1.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9646    1.1322   -0.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8615    0.4160   -2.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3475    0.1823   -2.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2583    0.8427   -1.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5770    0.4026   -0.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9216    0.5021    0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908    0.5701    1.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3939    1.2453    1.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8202    0.5236   -0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9160   -0.9659    0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3439    0.5527    0.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5829    1.9672    1.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4946   -0.3766    2.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1593   -1.6716    1.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4696   -1.5178    1.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7135   -2.5832    0.1661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6313   -0.2215    0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5453   -0.5029   -0.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3449    0.7854    1.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7419    0.5245    2.2688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5733    2.0363    0.5798 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.3079    0.3107   -0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8067   -0.5826   -1.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4819   -0.1410   -1.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8972   -0.5391   -0.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2070   -0.1207   -1.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9661    0.7961    0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3850   -3.2942    0.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9502   -2.4639    2.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9614   -2.3963    0.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5467   -1.6255    1.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9683    0.8477    1.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9021    0.8959    0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4359   -0.7260    0.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2271   -0.6330   -0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088    1.8104    0.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    2.5663   -1.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9480    2.5300   -0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7372    1.1786   -1.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6070    2.1843   -1.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276   -0.5613   -2.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2535    1.0195   -3.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1004   -0.8853   -2.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074    0.5791   -3.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2318    1.9648   -1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2569    1.0695    2.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6383   -0.4666    1.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1662    2.2953    0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1025    1.1663    1.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1169   -1.1994    1.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6525   -1.4770   -0.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1103   -1.3785   -0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6533    2.4206    1.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8927    2.6495    0.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3444    2.0212    2.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5207   -0.6161    2.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0996    0.1019    2.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3543   -2.1867    2.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4565   -2.3783    1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3073   -1.5468    1.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6796   -2.7750    0.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5621   -0.6144   -0.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5311    0.3517   -1.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2867   -1.4676   -1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5586    1.3017   -0.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5435   -0.5006   -2.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7684   -1.6495   -1.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6668    0.6972   -2.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0131   -0.9713   -2.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  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
 14 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 27 29  1  0
 25 30  1  0
 30 31  1  0
 31 32  1  0
 17  9  1  0
 30 19  1  0
 17 12  1  0
 32 13  1  0
  1 33  1  0
  1 34  1  0
  1 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
  6 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 18 58  1  0
 18 59  1  0
 18 60  1  0
 20 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 24 69  1  0
 26 70  1  0
 26 71  1  0
 26 72  1  0
 30 73  1  0
 31 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
M  CHG  1  29  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₉H₄₅O₃

Average Molecular Weight

441.677

Monoisotopic Molecular Weight

441.337418889

IUPAC Name

5-hydroxy-2,6,15-trimethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-6-carboxylate

Traditional Name

5-hydroxy-2,6,15-trimethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-6-carboxylate

CAS Registry Number

Not Available

SMILES

CC(CCC=C(C)C)C1CCC2C3=C(CCC12C)C1(C)CCC(O)C(C)(C1CC3)C([O-])=O

InChI Identifier

InChI=1S/C29H46O3/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/h8,19,21-22,24-25,30H,7,9-17H2,1-6H3,(H,31,32)/p-1

InChI Key

MYWAIWDQTCHPTH-UHFFFAOYSA-M

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

a 3-β-hydroxysterol (CPD-4577 )

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	6.71	ALOGPS
logP	6.6	ChemAxon
logS	-5.4	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	5	ChemAxon
Refractivity	142.62 m³·mol⁻¹	ChemAxon
Polarizability	53.89 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]+	212.282	32859911
AllCCS	[M+H-H2O]+	210.402	32859911
AllCCS	[M+Na]+	214.501	32859911
AllCCS	[M+NH4]+	214.008	32859911
AllCCS	[M-H]-	211.655	32859911
AllCCS	[M+Na-2H]-	213.734	32859911
AllCCS	[M+HCOO]-	216.176	32859911
DeepCCS	[M-2H]-	238.366	30932474
DeepCCS	[M+Na]+	213.724	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 - 4alpha-carboxy-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol 10V, Negative-QTOF	splash10-00di-0003900000-1a4c84515c519a0542d7	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-carboxy-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol 20V, Negative-QTOF	splash10-00b9-0009400000-f1d2db89cfe8a924b92e	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-carboxy-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol 40V, Negative-QTOF	splash10-003s-0009000000-1bd7cc631f611a527298	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

FDB030520

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

74427964

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 4alpha-carboxy-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol (HMDB0304191)

MOL for HMDB0304191 (4alpha-carboxy-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol)

3D MOL for HMDB0304191 (4alpha-carboxy-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol)

3D SDF for HMDB0304191 (4alpha-carboxy-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol)

3D-SDF for HMDB0304191 (4alpha-carboxy-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol)

PDB for HMDB0304191 (4alpha-carboxy-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol)

3D PDB for HMDB0304191 (4alpha-carboxy-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol)

SMILES for HMDB0304191 (4alpha-carboxy-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol)

INCHI for HMDB0304191 (4alpha-carboxy-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol)

Structure for HMDB0304191 (4alpha-carboxy-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol)

3D Structure for HMDB0304191 (4alpha-carboxy-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra