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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 07:55:15 UTC

Update Date

2021-09-24 07:55:15 UTC

HMDB ID

HMDB0304193

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4alpha-carboxy-ergosta-7,24(241)-dien-3beta-ol

Description

4alpha-carboxy-ergosta-7,24(241)-dien-3beta-ol is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 4alpha-carboxy-ergosta-7,24(241)-dien-3beta-ol can be found in a number of food items such as wild celery, common cabbage, watermelon, and chestnut, which makes 4alpha-carboxy-ergosta-7,24(241)-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


  Mrv1533005141512322D          

 32 35  0  0  0  0            999 V2000
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   -0.2602   -7.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1687   -7.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3 31  2  0  0  0  0
  2 32  1  0  0  0  0
M  CHG  1  25  -1
M  END

HMDB0304193
     RDKit          3D
4alpha-carboxy-ergosta-7,24(241)-dien-3beta-ol
 77 80  0  0  0  0  0  0  0  0999 V2000
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M  CHG  1  18  -1
M  END


  Mrv1533005141512322D          

 32 35  0  0  0  0            999 V2000
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  6 30  1  0  0  0  0
  3 31  2  0  0  0  0
  2 32  1  0  0  0  0
M  CHG  1  25  -1
M  END
> <DATABASE_ID>
HMDB0304193

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(=C)CCC(C)C1CCC2C3=CCC4C(C(O)CCC4(C)C3CCC12C)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H46O3/c1-17(2)18(3)7-8-19(4)21-11-12-22-20-9-10-24-26(27(31)32)25(30)14-16-29(24,6)23(20)13-15-28(21,22)5/h9,17,19,21-26,30H,3,7-8,10-16H2,1-2,4-6H3,(H,31,32)/p-1

> <INCHI_KEY>
URESBFJPXATWDO-UHFFFAOYSA-M

> <FORMULA>
C29H45O3

> <MOLECULAR_WEIGHT>
441.677

> <EXACT_MASS>
441.337418889

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
52.73468984539366

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.36

> <JCHEM_LOGP>
6.4309142893333355

> <ALOGPS_LOGS>
-6.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.960415896769263

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.599004303826631

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9366755344206297

> <JCHEM_POLAR_SURFACE_AREA>
60.36

> <JCHEM_REFRACTIVITY>
141.8656

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.10e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304193
     RDKit          3D
4alpha-carboxy-ergosta-7,24(241)-dien-3beta-ol
 77 80  0  0  0  0  0  0  0  0999 V2000
   -6.4382    1.6341   -1.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0129    0.5079   -0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6464   -0.0463   -0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8919   -0.1486    0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4829   -0.7027    0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5478   -2.0541   -0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6466    0.3306   -0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6393    1.5342    0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2064    1.8807    0.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5081    1.3993   -0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9548    1.1305    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6205    1.7845    0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0672    1.5555    1.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3629    0.1232    0.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6876   -0.3689    1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583   -1.6134    2.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0668   -1.5636    3.2246 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9897   -2.8295    1.5574 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.7116   -0.5652    0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6739    0.4758    0.1924 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2139   -0.8008   -1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7304   -1.0932   -1.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0435    0.0854   -0.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5591    1.3338   -1.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5516    0.0918   -0.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8753   -1.1873   -0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4665   -1.0595   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2483    0.1097   -0.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1452    0.0092   -2.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9049   -0.2595    0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2334    0.4350    0.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1829   -1.6489   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7890    2.1890   -1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4277    2.0021   -0.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2032    0.6046   -1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8547   -1.0828   -1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9188    0.8644    0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4854   -0.7886    1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1064   -0.8353    1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2661   -2.1369   -1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0777   -2.8607    0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6291   -2.3958   -0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2254    0.6935   -1.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0828    1.3012    1.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0942    2.4402    0.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0630    2.9783    1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1513    1.3549    1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4462    2.1507   -1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0908    2.5147    1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7226    2.2864    0.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1721    1.5908    2.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5697   -0.4905    1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1051    0.3900    1.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3230   -1.4779    0.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5374    1.0142    1.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7267   -1.6565   -1.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4790    0.0991   -1.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5497   -1.9750   -0.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4362   -1.2633   -2.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5078    1.6899   -0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8187    2.1682   -1.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5496    1.1553   -2.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.3810   -1.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9418   -1.8306   -1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4664   -1.7732    0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0430   -1.9864   -0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5211   -1.0754    1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1760   -0.1770   -2.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418   -0.8609   -2.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1867    0.9385   -2.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4459   -0.3261    1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1497    1.4459    1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8030   -0.2081    1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7939    0.3605   -0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3303   -2.3310   -0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0783   -2.0405    0.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5310   -1.5204   -1.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 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
 26 27  1  0
 27 28  1  0
 28 29  1  0
  2 30  1  0
 30 31  1  0
 30 32  1  0
 28  7  1  0
 28 10  1  0
 25 11  1  0
 23 14  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 15 53  1  0
 19 54  1  0
 20 55  1  0
 21 56  1  0
 21 57  1  0
 22 58  1  0
 22 59  1  0
 24 60  1  0
 24 61  1  0
 24 62  1  0
 25 63  1  0
 26 64  1  0
 26 65  1  0
 27 66  1  0
 27 67  1  0
 29 68  1  0
 29 69  1  0
 29 70  1  0
 30 71  1  0
 31 72  1  0
 31 73  1  0
 31 74  1  0
 32 75  1  0
 32 76  1  0
 32 77  1  0
M  CHG  1  18  -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      -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  C   UNK     0       3.515 -14.029   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.849 -13.259   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.183 -14.029   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.590 -13.403   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.065 -11.938   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.572 -11.618   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.602 -12.762   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.109 -12.442   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.584 -10.977   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.091 -10.657   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.121 -11.802   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.645 -13.266   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.139 -13.586   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.663 -15.051   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.157 -15.371   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.126 -14.227   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.620 -14.547   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.850 -15.881   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.344 -15.560   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.676 -14.411   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      17.182 -14.091   0.000  0.00  0.00           O-1
HETATM   26  O   UNK     0      15.200 -15.875   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      16.628 -11.481   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      11.078 -11.298   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.445 -12.372   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.849 -11.719   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.848 -15.569   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.486 -11.719   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   32                                                  
CONECT    3    2    4   31                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   30                                                  
CONECT    7    6    8   23                                                  
CONECT    8    7    9   21   29                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11   13   17   28                                             
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   27                                                  
CONECT   16   15   17   24                                                  
CONECT   17   16   12   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   11                                                  
CONECT   21   20   22    8                                                  
CONECT   22   21   23                                                       
CONECT   23   22    7                                                       
CONECT   24   16   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   15                                                            
CONECT   28   12                                                            
CONECT   29    8                                                            
CONECT   30    6                                                            
CONECT   31    3                                                            
CONECT   32    2                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0304193
HETATM    1  C1  UNL     1      -6.438   1.634  -1.014  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.013   0.508  -0.482  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.646  -0.046  -0.763  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.892  -0.149   0.535  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.483  -0.703   0.367  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.548  -2.054  -0.222  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.647   0.331  -0.252  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.639   1.534   0.667  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.206   1.881   0.977  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.508   1.399  -0.235  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.955   1.131   0.025  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.621   1.784   0.973  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.067   1.555   1.275  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.363   0.123   0.807  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.688  -0.369   1.222  1.00  0.00           C  
HETATM   16  C16 UNL     1       5.558  -1.613   2.068  1.00  0.00           C  
HETATM   17  O1  UNL     1       5.067  -1.564   3.225  1.00  0.00           O  
HETATM   18  O2  UNL     1       5.990  -2.830   1.557  1.00  0.00           O1-
HETATM   19  C17 UNL     1       6.712  -0.565   0.172  1.00  0.00           C  
HETATM   20  O3  UNL     1       7.674   0.476   0.192  1.00  0.00           O  
HETATM   21  C18 UNL     1       6.214  -0.801  -1.209  1.00  0.00           C  
HETATM   22  C19 UNL     1       4.730  -1.093  -1.264  1.00  0.00           C  
HETATM   23  C20 UNL     1       4.043   0.085  -0.644  1.00  0.00           C  
HETATM   24  C21 UNL     1       4.559   1.334  -1.376  1.00  0.00           C  
HETATM   25  C22 UNL     1       2.552   0.092  -0.856  1.00  0.00           C  
HETATM   26  C23 UNL     1       1.875  -1.187  -0.565  1.00  0.00           C  
HETATM   27  C24 UNL     1       0.466  -1.060  -0.042  1.00  0.00           C  
HETATM   28  C25 UNL     1      -0.248   0.110  -0.602  1.00  0.00           C  
HETATM   29  C26 UNL     1      -0.145   0.009  -2.134  1.00  0.00           C  
HETATM   30  C27 UNL     1      -6.905  -0.260   0.429  1.00  0.00           C  
HETATM   31  C28 UNL     1      -8.233   0.435   0.623  1.00  0.00           C  
HETATM   32  C29 UNL     1      -7.183  -1.649  -0.087  1.00  0.00           C  
HETATM   33  H1  UNL     1      -5.789   2.189  -1.678  1.00  0.00           H  
HETATM   34  H2  UNL     1      -7.428   2.002  -0.789  1.00  0.00           H  
HETATM   35  H3  UNL     1      -4.203   0.605  -1.514  1.00  0.00           H  
HETATM   36  H4  UNL     1      -4.855  -1.083  -1.164  1.00  0.00           H  
HETATM   37  H5  UNL     1      -3.919   0.864   0.981  1.00  0.00           H  
HETATM   38  H6  UNL     1      -4.485  -0.789   1.231  1.00  0.00           H  
HETATM   39  H7  UNL     1      -2.106  -0.835   1.431  1.00  0.00           H  
HETATM   40  H8  UNL     1      -2.266  -2.137  -1.288  1.00  0.00           H  
HETATM   41  H9  UNL     1      -2.078  -2.861   0.420  1.00  0.00           H  
HETATM   42  H10 UNL     1      -3.629  -2.396  -0.213  1.00  0.00           H  
HETATM   43  H11 UNL     1      -2.225   0.694  -1.163  1.00  0.00           H  
HETATM   44  H12 UNL     1      -2.083   1.301   1.662  1.00  0.00           H  
HETATM   45  H13 UNL     1      -2.094   2.440   0.216  1.00  0.00           H  
HETATM   46  H14 UNL     1      -0.063   2.978   1.046  1.00  0.00           H  
HETATM   47  H15 UNL     1       0.151   1.355   1.890  1.00  0.00           H  
HETATM   48  H16 UNL     1       0.446   2.151  -1.027  1.00  0.00           H  
HETATM   49  H17 UNL     1       2.091   2.515   1.551  1.00  0.00           H  
HETATM   50  H18 UNL     1       4.723   2.286   0.805  1.00  0.00           H  
HETATM   51  H19 UNL     1       4.172   1.591   2.378  1.00  0.00           H  
HETATM   52  H20 UNL     1       3.570  -0.490   1.331  1.00  0.00           H  
HETATM   53  H21 UNL     1       6.105   0.390   1.954  1.00  0.00           H  
HETATM   54  H22 UNL     1       7.323  -1.478   0.449  1.00  0.00           H  
HETATM   55  H23 UNL     1       7.537   1.014   1.012  1.00  0.00           H  
HETATM   56  H24 UNL     1       6.727  -1.656  -1.733  1.00  0.00           H  
HETATM   57  H25 UNL     1       6.479   0.099  -1.822  1.00  0.00           H  
HETATM   58  H26 UNL     1       4.550  -1.975  -0.623  1.00  0.00           H  
HETATM   59  H27 UNL     1       4.436  -1.263  -2.317  1.00  0.00           H  
HETATM   60  H28 UNL     1       5.508   1.690  -0.983  1.00  0.00           H  
HETATM   61  H29 UNL     1       3.819   2.168  -1.210  1.00  0.00           H  
HETATM   62  H30 UNL     1       4.550   1.155  -2.466  1.00  0.00           H  
HETATM   63  H31 UNL     1       2.416   0.381  -1.940  1.00  0.00           H  
HETATM   64  H32 UNL     1       1.942  -1.831  -1.486  1.00  0.00           H  
HETATM   65  H33 UNL     1       2.466  -1.773   0.196  1.00  0.00           H  
HETATM   66  H34 UNL     1      -0.043  -1.986  -0.439  1.00  0.00           H  
HETATM   67  H35 UNL     1       0.521  -1.075   1.063  1.00  0.00           H  
HETATM   68  H36 UNL     1      -1.176  -0.177  -2.563  1.00  0.00           H  
HETATM   69  H37 UNL     1       0.442  -0.861  -2.459  1.00  0.00           H  
HETATM   70  H38 UNL     1       0.187   0.938  -2.592  1.00  0.00           H  
HETATM   71  H39 UNL     1      -6.446  -0.326   1.435  1.00  0.00           H  
HETATM   72  H40 UNL     1      -8.150   1.446   1.034  1.00  0.00           H  
HETATM   73  H41 UNL     1      -8.803  -0.208   1.355  1.00  0.00           H  
HETATM   74  H42 UNL     1      -8.794   0.360  -0.322  1.00  0.00           H  
HETATM   75  H43 UNL     1      -6.330  -2.331  -0.014  1.00  0.00           H  
HETATM   76  H44 UNL     1      -8.078  -2.041   0.458  1.00  0.00           H  
HETATM   77  H45 UNL     1      -7.531  -1.520  -1.149  1.00  0.00           H  
CONECT    1    2    2   33   34
CONECT    2    3   30
CONECT    3    4   35   36
CONECT    4    5   37   38
CONECT    5    6    7   39
CONECT    6   40   41   42
CONECT    7    8   28   43
CONECT    8    9   44   45
CONECT    9   10   46   47
CONECT   10   11   28   48
CONECT   11   12   12   25
CONECT   12   13   49
CONECT   13   14   50   51
CONECT   14   15   23   52
CONECT   15   16   19   53
CONECT   16   17   17   18
CONECT   19   20   21   54
CONECT   20   55
CONECT   21   22   56   57
CONECT   22   23   58   59
CONECT   23   24   25
CONECT   24   60   61   62
CONECT   25   26   63
CONECT   26   27   64   65
CONECT   27   28   66   67
CONECT   28   29
CONECT   29   68   69   70
CONECT   30   31   32   71
CONECT   31   72   73   74
CONECT   32   75   76   77
END

HMDB0304193
     RDKit          3D
4alpha-carboxy-ergosta-7,24(241)-dien-3beta-ol
 77 80  0  0  0  0  0  0  0  0999 V2000
   -6.4382    1.6341   -1.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0129    0.5079   -0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6464   -0.0463   -0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8919   -0.1486    0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4829   -0.7027    0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5478   -2.0541   -0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6466    0.3306   -0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6393    1.5342    0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2064    1.8807    0.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5081    1.3993   -0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9548    1.1305    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6205    1.7845    0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0672    1.5555    1.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3629    0.1232    0.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6876   -0.3689    1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583   -1.6134    2.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0668   -1.5636    3.2246 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9897   -2.8295    1.5574 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.7116   -0.5652    0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6739    0.4758    0.1924 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2139   -0.8008   -1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7304   -1.0932   -1.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0435    0.0854   -0.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5591    1.3338   -1.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5516    0.0918   -0.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8753   -1.1873   -0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4665   -1.0595   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2483    0.1097   -0.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1452    0.0092   -2.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9049   -0.2595    0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2334    0.4350    0.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1829   -1.6489   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7890    2.1890   -1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4277    2.0021   -0.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2032    0.6046   -1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8547   -1.0828   -1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9188    0.8644    0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4854   -0.7886    1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1064   -0.8353    1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2661   -2.1369   -1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0777   -2.8607    0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6291   -2.3958   -0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2254    0.6935   -1.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0828    1.3012    1.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0942    2.4402    0.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0630    2.9783    1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1513    1.3549    1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4462    2.1507   -1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0908    2.5147    1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7226    2.2864    0.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1721    1.5908    2.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5697   -0.4905    1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1051    0.3900    1.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3230   -1.4779    0.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5374    1.0142    1.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7267   -1.6565   -1.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4790    0.0991   -1.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5497   -1.9750   -0.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4362   -1.2633   -2.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5078    1.6899   -0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8187    2.1682   -1.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5496    1.1553   -2.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.3810   -1.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9418   -1.8306   -1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4664   -1.7732    0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0430   -1.9864   -0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5211   -1.0754    1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1760   -0.1770   -2.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418   -0.8609   -2.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1867    0.9385   -2.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4459   -0.3261    1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1497    1.4459    1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8030   -0.2081    1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7939    0.3605   -0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3303   -2.3310   -0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0783   -2.0405    0.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5310   -1.5204   -1.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 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
 26 27  1  0
 27 28  1  0
 28 29  1  0
  2 30  1  0
 30 31  1  0
 30 32  1  0
 28  7  1  0
 28 10  1  0
 25 11  1  0
 23 14  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 15 53  1  0
 19 54  1  0
 20 55  1  0
 21 56  1  0
 21 57  1  0
 22 58  1  0
 22 59  1  0
 24 60  1  0
 24 61  1  0
 24 62  1  0
 25 63  1  0
 26 64  1  0
 26 65  1  0
 27 66  1  0
 27 67  1  0
 29 68  1  0
 29 69  1  0
 29 70  1  0
 30 71  1  0
 31 72  1  0
 31 73  1  0
 31 74  1  0
 32 75  1  0
 32 76  1  0
 32 77  1  0
M  CHG  1  18  -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-2,15-dimethyl-14-(6-methyl-5-methylideneheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-ene-6-carboxylate

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC(C)C(=C)CCC(C)C1CCC2C3=CCC4C(C(O)CCC4(C)C3CCC12C)C([O-])=O

InChI Identifier

InChI=1S/C29H46O3/c1-17(2)18(3)7-8-19(4)21-11-12-22-20-9-10-24-26(27(31)32)25(30)14-16-29(24,6)23(20)13-15-28(21,22)5/h9,17,19,21-26,30H,3,7-8,10-16H2,1-2,4-6H3,(H,31,32)/p-1

InChI Key

URESBFJPXATWDO-UHFFFAOYSA-M

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Ergostane steroids

Direct Parent

Ergosterols and derivatives

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

a sterol (CPD-12909 )

Ontology

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	6.36	ALOGPS
logP	6.43	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	4.6	ChemAxon
pKa (Strongest Basic)	-2.9	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	141.87 m³·mol⁻¹	ChemAxon
Polarizability	52.73 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]+	211.785	32859911
AllCCS	[M+H-H2O]+	209.875	32859911
AllCCS	[M+Na]+	214.036	32859911
AllCCS	[M+NH4]+	213.536	32859911
AllCCS	[M-H]-	209.406	32859911
AllCCS	[M+Na-2H]-	211.51	32859911
AllCCS	[M+HCOO]-	213.979	32859911
DeepCCS	[M-2H]-	239.98	30932474
DeepCCS	[M+Na]+	215.208	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-ergosta-7,24(241)-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-ergosta-7,24(241)-dien-3beta-ol 20V, Negative-QTOF	splash10-00b9-0009400000-b37815aaeaa8236d10f5	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-carboxy-ergosta-7,24(241)-dien-3beta-ol 40V, Negative-QTOF	splash10-003s-1009000000-5ae4c1f1a111c1d0577e	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

FDB030524

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

75595958

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-ergosta-7,24(241)-dien-3beta-ol (HMDB0304193)

MOL for HMDB0304193 (4alpha-carboxy-ergosta-7,24(241)-dien-3beta-ol)

3D MOL for HMDB0304193 (4alpha-carboxy-ergosta-7,24(241)-dien-3beta-ol)

3D SDF for HMDB0304193 (4alpha-carboxy-ergosta-7,24(241)-dien-3beta-ol)

3D-SDF for HMDB0304193 (4alpha-carboxy-ergosta-7,24(241)-dien-3beta-ol)

PDB for HMDB0304193 (4alpha-carboxy-ergosta-7,24(241)-dien-3beta-ol)

3D PDB for HMDB0304193 (4alpha-carboxy-ergosta-7,24(241)-dien-3beta-ol)

SMILES for HMDB0304193 (4alpha-carboxy-ergosta-7,24(241)-dien-3beta-ol)

INCHI for HMDB0304193 (4alpha-carboxy-ergosta-7,24(241)-dien-3beta-ol)

Structure for HMDB0304193 (4alpha-carboxy-ergosta-7,24(241)-dien-3beta-ol)

3D Structure for HMDB0304193 (4alpha-carboxy-ergosta-7,24(241)-dien-3beta-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra