MiMeDB: Showing metabocard for 4Œ±-formyl-5Œ±-cholesta-8,24-dien-3Œ≤-ol (MMDBc0047881)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:47:21 UTC

Update Date

2024-04-30 20:31:54 UTC

Metabolite ID

MMDBc0047881

Metabolite Identification

Common Name

4Œ±-formyl-5Œ±-cholesta-8,24-dien-3Œ≤-ol

Description

4α-formyl-5α-cholesta-8,24-dien-3β-ol belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. Thus, 4α-formyl-5α-cholesta-8,24-dien-3β-ol is considered to be a sterol lipid molecule. 4α-formyl-5α-cholesta-8,24-dien-3β-ol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

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


  Mrv1572001251616062D          

 36 39  0  0  0  0            999 V2000
    4.8340   -1.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7059   -2.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0587   -1.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985   -0.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1173   -0.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6931   -1.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5104   -0.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1868   -0.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3340    1.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1461    1.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4097    1.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3022    1.5958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
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 24 35  1  1  0  0  0
 26 36  1  1  0  0  0
M  END

HMDB0062389
     RDKit          3D
4α-formyl-5α-cholesta-8,24-dien-3β-ol
 74 77  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1572001251616062D          

 36 39  0  0  0  0            999 V2000
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 24 21  1  0  0  0  0
 25 13  1  0  0  0  0
 25 20  2  0  0  0  0
 26 14  1  0  0  0  0
 26 21  1  0  0  0  0
 27  4  1  6  0  0  0
 27 15  1  0  0  0  0
 27 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28  5  1  6  0  0  0
 28 16  1  0  0  0  0
 28 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 17  2  0  0  0  0
 26 30  1  6  0  0  0
 19 31  1  6  0  0  0
 21 32  1  6  0  0  0
 22 33  1  1  0  0  0
 23 34  1  1  0  0  0
 24 35  1  1  0  0  0
 26 36  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047881

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](C)(CCC=C(C)C)[C@@]1([H])CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@]([H])(O)[C@@]([H])(C=O)[C@]1([H])CC3

> <INCHI_IDENTIFIER>
InChI=1S/C28H44O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h7,17,19,21-24,26,30H,6,8-16H2,1-5H3/t19-,21+,22-,23+,24+,26+,27-,28+/m1/s1

> <INCHI_KEY>
ZLQSSFNCEUGGJF-NUESBDPTSA-N

> <FORMULA>
C28H44O2

> <MOLECULAR_WEIGHT>
412.658

> <EXACT_MASS>
412.334130657

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
51.70020546128262

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S,6S,7S,11R,14R,15R)-5-hydroxy-2,15-dimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-6-carbaldehyde

> <ALOGPS_LOGP>
6.11

> <JCHEM_LOGP>
5.883687445666668

> <ALOGPS_LOGS>
-5.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.47801457920948

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.766367060941452

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8968453281359725

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
126.36039999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,6S,7S,11R,14R,15R)-5-hydroxy-2,15-dimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-6-carbaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0062389
     RDKit          3D
4α-formyl-5α-cholesta-8,24-dien-3β-ol
 74 77  0  0  0  0  0  0  0  0999 V2000
    7.7291    1.4049   -0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8257    0.7175    0.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2860   -0.6067    1.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7229    1.2689    1.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7435    0.7406    2.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3211    0.6871    1.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2052   -0.1969    0.4332 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5627   -1.6053    0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0428    0.0756   -0.3737 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9509   -0.8511   -1.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6136   -0.4558   -2.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0505    0.4401   -1.2158 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4904    0.2095   -1.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9933    0.2868    0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2835    0.8547    1.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2011    1.0862    1.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6615    0.0370    0.1048 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1339   -1.3441    0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3756   -0.2416    0.3805 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4659   -1.7336    0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9561    0.2150    1.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3203   -0.4051    1.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2187    0.1593    0.8136 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4211   -0.5779    0.8373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6798    0.1316   -0.5770 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3872    1.2350   -1.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6201    2.2625   -0.7129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2176    0.4026   -0.6990 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7595    0.0272   -2.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2976   -0.0931   -2.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3552    0.6791   -0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1361    1.9651   -0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3914    2.1236    0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9507   -1.4287    0.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4190   -0.6470    1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9022   -0.8158    2.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4871    2.2730    0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9962   -0.2606    2.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6804    1.4050    3.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7385    0.2280    2.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0315    1.7284    1.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1127    0.1370   -0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0007   -2.0116    1.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5428   -2.2612   -0.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6218   -1.6108    1.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1825    1.0911   -0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9596   -1.9198   -1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7957   -0.6922   -2.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036   -1.3357   -2.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8315    0.1473   -3.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1993    1.5063   -1.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3764    0.1730    2.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7318    1.8325    1.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2203    2.0765    0.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613    1.2509    1.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4001   -1.4049    1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5641   -1.7401   -0.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9531   -2.1195    0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0132   -2.2444    1.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9156   -2.0264   -0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5365   -1.9978    0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0590    1.3042    1.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3517   -0.1149    2.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157   -0.0240    2.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2864   -1.4938    1.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5232    1.1932    1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0313   -0.3211    0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9770   -0.8270   -1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6759    1.1199   -2.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0761    1.5049   -0.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2205    0.7820   -2.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2806   -0.9380   -2.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9881    0.6591   -3.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0125   -1.0757   -2.6863 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  1
 14 19  1  0
 19 20  1  1
 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  2  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 17  9  1  0
 28 19  1  0
 17 12  1  0
 30 13  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  6
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  6
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  6
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 18 56  1  0
 18 57  1  0
 18 58  1  0
 20 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  1
 24 67  1  0
 25 68  1  6
 26 69  1  0
 28 70  1  6
 29 71  1  0
 29 72  1  0
 30 73  1  0
 30 74  1  0
M  END

HEADER    PROTEIN                                 25-JAN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-JAN-16         0                                  
HETATM    1  C   UNK     0       9.023  -2.790   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.918  -4.427   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.976  -2.417   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.744  -1.211   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.952  -0.460   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.027  -1.996   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.553  -1.785   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.082  -0.780   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.490   3.343   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.006   3.614   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.039   1.704   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.765   2.569   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.436  -0.731   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.984   0.082   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.920  -1.002   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.468  -0.189   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.038   4.156   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.498  -3.001   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.556  -0.990   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.967   1.895   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.515   2.708   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.611   0.225   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.451   1.623   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.999   2.437   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.960   0.717   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.508   1.530   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.072   0.175   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.476   0.988   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -8.554   4.427   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -9.023   1.802   0.000  0.00  0.00           O+0
HETATM   31  H   UNK     0       3.502  -2.206   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0      -5.522   3.885   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.124   0.515   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.820   3.119   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0      -5.992   1.259   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      -8.031   2.979   0.000  0.00  0.00           H+0
CONECT    1   18                                                            
CONECT    2   18                                                            
CONECT    3   19                                                            
CONECT    4   27                                                            
CONECT    5   28                                                            
CONECT    6    7    8                                                       
CONECT    7    6   18                                                       
CONECT    8    6   19                                                       
CONECT    9   10   20                                                       
CONECT   10    9   24                                                       
CONECT   11   12   22                                                       
CONECT   12   11   23                                                       
CONECT   13   15   25                                                       
CONECT   14   16   26                                                       
CONECT   15   13   27                                                       
CONECT   16   14   28                                                       
CONECT   17   21   29                                                       
CONECT   18    1    2    7                                                  
CONECT   19    3    8   22   31                                             
CONECT   20    9   23   25                                                  
CONECT   21   17   24   26   32                                             
CONECT   22   11   19   27   33                                             
CONECT   23   12   20   27   34                                             
CONECT   24   10   21   28   35                                             
CONECT   25   13   20   28                                                  
CONECT   26   14   21   30   36                                             
CONECT   27    4   15   22   23                                             
CONECT   28    5   16   24   25                                             
CONECT   29   17                                                            
CONECT   30   26                                                            
CONECT   31   19                                                            
CONECT   32   21                                                            
CONECT   33   22                                                            
CONECT   34   23                                                            
CONECT   35   24                                                            
CONECT   36   26                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

COMPND    HMDB0062389
HETATM    1  C1  UNL     1       7.729   1.405  -0.174  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.826   0.718   0.821  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.286  -0.607   1.288  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.723   1.269   1.246  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.743   0.741   2.200  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.321   0.687   1.641  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.205  -0.197   0.433  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.563  -1.605   0.790  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.043   0.076  -0.374  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.951  -0.851  -1.616  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.614  -0.456  -2.193  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.050   0.440  -1.216  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.490   0.209  -1.048  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.993   0.287   0.181  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.283   0.855   1.327  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.201   1.086   1.054  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.662   0.037   0.105  1.00  0.00           C  
HETATM   18  C18 UNL     1       0.134  -1.344   0.414  1.00  0.00           C  
HETATM   19  C19 UNL     1      -3.376  -0.242   0.381  1.00  0.00           C  
HETATM   20  C20 UNL     1      -3.466  -1.734   0.232  1.00  0.00           C  
HETATM   21  C21 UNL     1      -3.956   0.215   1.715  1.00  0.00           C  
HETATM   22  C22 UNL     1      -5.320  -0.405   1.862  1.00  0.00           C  
HETATM   23  C23 UNL     1      -6.219   0.159   0.814  1.00  0.00           C  
HETATM   24  O1  UNL     1      -7.421  -0.578   0.837  1.00  0.00           O  
HETATM   25  C24 UNL     1      -5.680   0.132  -0.577  1.00  0.00           C  
HETATM   26  C25 UNL     1      -6.387   1.235  -1.329  1.00  0.00           C  
HETATM   27  O2  UNL     1      -6.620   2.263  -0.713  1.00  0.00           O  
HETATM   28  C26 UNL     1      -4.218   0.403  -0.699  1.00  0.00           C  
HETATM   29  C27 UNL     1      -3.760   0.027  -2.080  1.00  0.00           C  
HETATM   30  C28 UNL     1      -2.298  -0.093  -2.255  1.00  0.00           C  
HETATM   31  H1  UNL     1       8.355   0.679  -0.727  1.00  0.00           H  
HETATM   32  H2  UNL     1       7.136   1.965  -0.927  1.00  0.00           H  
HETATM   33  H3  UNL     1       8.391   2.124   0.372  1.00  0.00           H  
HETATM   34  H4  UNL     1       6.951  -1.429   0.592  1.00  0.00           H  
HETATM   35  H5  UNL     1       8.419  -0.647   1.282  1.00  0.00           H  
HETATM   36  H6  UNL     1       6.902  -0.816   2.299  1.00  0.00           H  
HETATM   37  H7  UNL     1       5.487   2.273   0.837  1.00  0.00           H  
HETATM   38  H8  UNL     1       4.996  -0.261   2.590  1.00  0.00           H  
HETATM   39  H9  UNL     1       4.680   1.405   3.088  1.00  0.00           H  
HETATM   40  H10 UNL     1       2.739   0.228   2.492  1.00  0.00           H  
HETATM   41  H11 UNL     1       3.032   1.728   1.467  1.00  0.00           H  
HETATM   42  H12 UNL     1       4.113   0.137  -0.207  1.00  0.00           H  
HETATM   43  H13 UNL     1       3.001  -2.012   1.653  1.00  0.00           H  
HETATM   44  H14 UNL     1       3.543  -2.261  -0.103  1.00  0.00           H  
HETATM   45  H15 UNL     1       4.622  -1.611   1.117  1.00  0.00           H  
HETATM   46  H16 UNL     1       2.182   1.091  -0.866  1.00  0.00           H  
HETATM   47  H17 UNL     1       1.960  -1.920  -1.309  1.00  0.00           H  
HETATM   48  H18 UNL     1       2.796  -0.692  -2.290  1.00  0.00           H  
HETATM   49  H19 UNL     1       0.004  -1.336  -2.483  1.00  0.00           H  
HETATM   50  H20 UNL     1       0.832   0.147  -3.117  1.00  0.00           H  
HETATM   51  H21 UNL     1       0.199   1.506  -1.363  1.00  0.00           H  
HETATM   52  H22 UNL     1      -1.376   0.173   2.188  1.00  0.00           H  
HETATM   53  H23 UNL     1      -1.732   1.832   1.622  1.00  0.00           H  
HETATM   54  H24 UNL     1       0.220   2.076   0.503  1.00  0.00           H  
HETATM   55  H25 UNL     1       0.761   1.251   1.959  1.00  0.00           H  
HETATM   56  H26 UNL     1      -0.400  -1.405   1.380  1.00  0.00           H  
HETATM   57  H27 UNL     1      -0.564  -1.740  -0.362  1.00  0.00           H  
HETATM   58  H28 UNL     1       0.953  -2.120   0.441  1.00  0.00           H  
HETATM   59  H29 UNL     1      -3.013  -2.244   1.123  1.00  0.00           H  
HETATM   60  H30 UNL     1      -2.916  -2.026  -0.679  1.00  0.00           H  
HETATM   61  H31 UNL     1      -4.536  -1.998   0.099  1.00  0.00           H  
HETATM   62  H32 UNL     1      -4.059   1.304   1.663  1.00  0.00           H  
HETATM   63  H33 UNL     1      -3.352  -0.115   2.575  1.00  0.00           H  
HETATM   64  H34 UNL     1      -5.716  -0.024   2.849  1.00  0.00           H  
HETATM   65  H35 UNL     1      -5.286  -1.494   1.922  1.00  0.00           H  
HETATM   66  H36 UNL     1      -6.523   1.193   1.134  1.00  0.00           H  
HETATM   67  H37 UNL     1      -8.031  -0.321   0.119  1.00  0.00           H  
HETATM   68  H38 UNL     1      -5.977  -0.827  -1.094  1.00  0.00           H  
HETATM   69  H39 UNL     1      -6.676   1.120  -2.369  1.00  0.00           H  
HETATM   70  H40 UNL     1      -4.076   1.505  -0.588  1.00  0.00           H  
HETATM   71  H41 UNL     1      -4.221   0.782  -2.781  1.00  0.00           H  
HETATM   72  H42 UNL     1      -4.281  -0.938  -2.345  1.00  0.00           H  
HETATM   73  H43 UNL     1      -1.988   0.659  -3.039  1.00  0.00           H  
HETATM   74  H44 UNL     1      -2.012  -1.076  -2.686  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    4    4
CONECT    3   34   35   36
CONECT    4    5   37
CONECT    5    6   38   39
CONECT    6    7   40   41
CONECT    7    8    9   42
CONECT    8   43   44   45
CONECT    9   10   17   46
CONECT   10   11   47   48
CONECT   11   12   49   50
CONECT   12   13   17   51
CONECT   13   14   14   30
CONECT   14   15   19
CONECT   15   16   52   53
CONECT   16   17   54   55
CONECT   17   18
CONECT   18   56   57   58
CONECT   19   20   21   28
CONECT   20   59   60   61
CONECT   21   22   62   63
CONECT   22   23   64   65
CONECT   23   24   25   66
CONECT   24   67
CONECT   25   26   28   68
CONECT   26   27   27   69
CONECT   28   29   70
CONECT   29   30   71   72
CONECT   30   73   74
END

HMDB0062389
     RDKit          3D
4α-formyl-5α-cholesta-8,24-dien-3β-ol
 74 77  0  0  0  0  0  0  0  0999 V2000
    7.7291    1.4049   -0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8257    0.7175    0.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2860   -0.6067    1.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7229    1.2689    1.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7435    0.7406    2.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3211    0.6871    1.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2052   -0.1969    0.4332 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5627   -1.6053    0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0428    0.0756   -0.3737 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9509   -0.8511   -1.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6136   -0.4558   -2.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0505    0.4401   -1.2158 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4904    0.2095   -1.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9933    0.2868    0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2835    0.8547    1.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2011    1.0862    1.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6615    0.0370    0.1048 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1339   -1.3441    0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3756   -0.2416    0.3805 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4659   -1.7336    0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9561    0.2150    1.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3203   -0.4051    1.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2187    0.1593    0.8136 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4211   -0.5779    0.8373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6798    0.1316   -0.5770 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3872    1.2350   -1.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6201    2.2625   -0.7129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2176    0.4026   -0.6990 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7595    0.0272   -2.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2976   -0.0931   -2.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3552    0.6791   -0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1361    1.9651   -0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3914    2.1236    0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9507   -1.4287    0.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4190   -0.6470    1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9022   -0.8158    2.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4871    2.2730    0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9962   -0.2606    2.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6804    1.4050    3.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7385    0.2280    2.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0315    1.7284    1.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1127    0.1370   -0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0007   -2.0116    1.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5428   -2.2612   -0.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6218   -1.6108    1.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1825    1.0911   -0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9596   -1.9198   -1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7957   -0.6922   -2.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036   -1.3357   -2.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8315    0.1473   -3.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1993    1.5063   -1.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3764    0.1730    2.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7318    1.8325    1.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2203    2.0765    0.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613    1.2509    1.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4001   -1.4049    1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5641   -1.7401   -0.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9531   -2.1195    0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0132   -2.2444    1.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9156   -2.0264   -0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5365   -1.9978    0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0590    1.3042    1.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3517   -0.1149    2.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157   -0.0240    2.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2864   -1.4938    1.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5232    1.1932    1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0313   -0.3211    0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9770   -0.8270   -1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6759    1.1199   -2.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0761    1.5049   -0.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2205    0.7820   -2.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2806   -0.9380   -2.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9881    0.6591   -3.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0125   -1.0757   -2.6863 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  1
 14 19  1  0
 19 20  1  1
 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  2  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 17  9  1  0
 28 19  1  0
 17 12  1  0
 30 13  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  6
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  6
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  6
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 18 56  1  0
 18 57  1  0
 18 58  1  0
 20 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  1
 24 67  1  0
 25 68  1  6
 26 69  1  0
 28 70  1  6
 29 71  1  0
 29 72  1  0
 30 73  1  0
 30 74  1  0
M  END

Synonyms

Not Available

Molecular Formula

C₂₈H₄₄O₂

Average Mass

412.658

Monoisotopic Mass

412.334130657

IUPAC Name

(2S,5S,6S,7S,11R,14R,15R)-5-hydroxy-2,15-dimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-6-carbaldehyde

Traditional Name

(2S,5S,6S,7S,11R,14R,15R)-5-hydroxy-2,15-dimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-6-carbaldehyde

CAS Registry Number

Not Available

SMILES

[H][C@@](C)(CCC=C(C)C)[C@@]1([H])CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@]([H])(O)[C@@]([H])(C=O)[C@]1([H])CC3

InChI Identifier

InChI=1S/C28H44O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h7,17,19,21-24,26,30H,6,8-16H2,1-5H3/t19-,21+,22-,23+,24+,26+,27-,28+/m1/s1

InChI Key

ZLQSSFNCEUGGJF-NUESBDPTSA-N

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-skeleton
3-beta-hydroxysteroid
Hydroxysteroid
3-hydroxysteroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Cholesterol and derivatives (LMST01010226 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0018 g/L	ALOGPS
logP	6.11	ALOGPS
logP	5.88	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	14.77	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	126.36 m³·mol⁻¹	ChemAxon
Polarizability	51.7 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-06di-3003900000-2ff26f012f1b6edfc0da	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01ot-0009400000-0fb176e041481b197c0a	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01r2-2139100000-4e3741e33c413d80bd67	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kr-3129000000-48aeed0bfed12243c930	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0002900000-b8db81cbb557b62881d8	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0006900000-ab040f5bc91b59132aa0	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002e-1009000000-fa87d2642b28f8c14eca	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0292-0009300000-30736f47ce2512b75be3	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03yi-2059400000-df1cdba332f6687ac332	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-9112000000-704576f41f3687a191f4	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0002900000-95d3c4398bc09227534b	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0004900000-c98c8264d3dd6835e79c	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0159-0019100000-9b655f121de300e76a9b	2021-09-24	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0062389

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

20059531

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22298941

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [PubMed:11413487 ]
Dietschy JM, Turley SD: Thematic review series: brain Lipids. Cholesterol metabolism in the central nervous system during early development and in the mature animal. J Lipid Res. 2004 Aug;45(8):1375-97. doi: 10.1194/jlr.R400004-JLR200. [PubMed:15254070 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. doi: 10.1194/jlr.R600022-JLR200. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. doi: 10.1194/jlr.R700005-JLR200. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
O'Byrne SM, Blaner WS: Retinol and retinyl esters: biochemistry and physiology. J Lipid Res. 2013 Jul;54(7):1731-43. doi: 10.1194/jlr.R037648. Epub 2013 Apr 26. [PubMed:23625372 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
Linda T. Welson (2006). Triglycerides and Cholesterol Research. Nova Science Publishers Inc..

Showing metabocard for 4Œ±-formyl-5Œ±-cholesta-8,24-dien-3Œ≤-ol (MMDBc0047881)

MOL for #<Metabolite:0x00007fecdce122a8>

3D MOL for #<Metabolite:0x00007fecdce122a8>

3D SDF for #<Metabolite:0x00007fecdce122a8>

3D-SDF for #<Metabolite:0x00007fecdce122a8>

PDB for #<Metabolite:0x00007fecdce122a8>

3D PDB for #<Metabolite:0x00007fecdce122a8>

SMILES for #<Metabolite:0x00007fecdce122a8>

INCHI for #<Metabolite:0x00007fecdce122a8>

Structure for #<Metabolite:0x00007fecdce122a8>

3D Structure for #<Metabolite:0x00007fecdce122a8>