MiMeDB: Showing metabocard for 4beta-methylzymosterol-4alpha-carboxylic acid (MMDBc0033053)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:32:43 UTC

Update Date

2024-04-30 19:59:29 UTC

Metabolite ID

MMDBc0033053

Metabolite Identification

Common Name

4beta-methylzymosterol-4alpha-carboxylic acid

Description

4α-carboxy-4β-methyl-5α-cholesta-8,24-dien-3β-ol, also known as 4alpha-carboxy-4beta-methyl-zymosterol, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Thus, 4α-carboxy-4β-methyl-5α-cholesta-8,24-dien-3β-ol is considered to be a sterol lipid molecule. 4α-carboxy-4β-methyl-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


  Mrv0541 02241222272D          

 35 38  0  0  1  0            999 V2000
   -3.4228   -0.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1454   -0.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1454   -1.6535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7235   -1.6535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0086   -2.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2782   -1.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2782   -0.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0086   -0.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7235   -0.8144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0086    0.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2782    0.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5789    0.3900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5789   -0.4181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2058   -0.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6721   -0.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2058    0.6464    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5789    1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7235   -0.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5789   -1.2495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9285    1.0505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7256   -2.4322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8782   -2.0840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6348    1.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3493    1.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0637    1.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0637    0.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7782    1.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9203    1.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2058    1.4934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5086    1.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4228   -2.0653    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1373   -2.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4228   -2.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1373   -3.3028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7083   -3.3028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0  0  0  0
 16 12  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  1  0  0  0
  7 13  1  0  0  0  0
 14 13  1  0  0  0  0
 13 19  1  6  0  0  0
 10  8  1  0  0  0  0
  9  8  1  0  0  0  0
  7  8  2  0  0  0  0
  6  7  1  0  0  0  0
  4  9  1  0  0  0  0
  9 18  1  1  0  0  0
  1  9  1  0  0  0  0
 15 16  1  0  0  0  0
 29 16  1  0  0  0  0
 16 20  1  6  0  0  0
 10 11  1  0  0  0  0
 15 14  1  0  0  0  0
  5  6  1  0  0  0  0
 31  4  1  0  0  0  0
  5  4  1  0  0  0  0
  2  1  1  0  0  0  0
  3 31  1  0  0  0  0
  3  2  1  0  0  0  0
  4 21  1  6  0  0  0
  3 22  1  1  0  0  0
 28 23  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 25  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 31 33  1  0  0  0  0
 31 32  1  1  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END

HMDB0062383
     RDKit          3D
4α-carboxy-4β-methyl-5α-cholesta-8,24-dien-3β-ol
 78 81  0  0  0  0  0  0  0  0999 V2000
    7.4145    2.1775   -0.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7161    0.9151   -1.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6617    0.4792   -2.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1464    0.1864   -0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4428   -1.0754   -0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9725   -1.1069   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4819   -0.8257    1.2328 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7903    0.5344    1.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0887   -1.3116    1.4775 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7045   -1.0198    2.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2807   -0.4488    2.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2001   -0.9780    1.5711 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3393   -0.2808    0.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6659   -0.6949   -0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7515   -1.6922   -0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6949   -1.4793   -0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0126   -0.7309    0.6496 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0308    0.7162    0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8702   -0.2035   -0.9926 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4018    0.7668   -2.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5716   -1.4033   -1.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9787   -1.0867   -2.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8119   -0.5052   -0.9329 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0940   -0.2804   -1.3679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1368    0.7627   -0.4353 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1840    1.8495   -1.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8899    1.2627    0.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4304    2.3979    0.8058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0222    0.4816    1.9170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7830    0.3856    0.0430 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0878    1.4831    0.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0601    0.7995    1.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4713    2.8191   -1.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8115    2.6987    0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4243    1.9923   -0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5731    0.3072   -2.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2650   -0.4250   -2.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9794    1.2822   -3.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2843    0.5929    0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9756   -1.8562    0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6297   -1.3122   -1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5559   -0.3481   -0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5617   -2.0740   -0.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1104   -1.5250    1.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9121    1.0226    2.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5989    0.6097    2.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0950    1.1877    0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0904   -2.4134    1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4004   -0.4223    3.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6068   -1.9918    3.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2524    0.6260    3.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3367   -0.9165    3.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309   -2.0678    1.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9423   -1.6604   -1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0336   -2.7273   -0.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2014   -2.4738   -0.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9096    1.1460   -0.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1909    0.9176   -0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2931    0.6706   -2.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8608    0.4374   -3.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5753    1.8192   -1.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304   -2.1687   -0.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9867   -1.7211   -2.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4448   -2.0758   -2.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0064   -0.4900   -2.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8138   -1.2119   -0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4100   -0.8824   -2.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2643    2.1801   -1.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8988    1.5727   -2.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6555    2.7340   -1.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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 13 14  2  0
 14 15  1  0
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 16 17  1  0
 17 18  1  6
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 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
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 23 25  1  0
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 30 31  1  0
 31 32  1  0
 17  9  1  0
 30 19  1  0
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 32 13  1  0
  1 33  1  0
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 26 70  1  0
 26 71  1  0
 26 72  1  0
 29 73  1  0
 30 74  1  1
 31 75  1  0
 31 76  1  0
 32 77  1  0
 32 78  1  0
M  END


  Mrv0541 02241222272D          

 35 38  0  0  1  0            999 V2000
   -3.4228   -0.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1454   -0.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1454   -1.6535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7235   -1.6535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0086   -2.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2782   -1.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2782   -0.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 13  1  0  0  0  0
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 10  8  1  0  0  0  0
  9  8  1  0  0  0  0
  7  8  2  0  0  0  0
  6  7  1  0  0  0  0
  4  9  1  0  0  0  0
  9 18  1  1  0  0  0
  1  9  1  0  0  0  0
 15 16  1  0  0  0  0
 29 16  1  0  0  0  0
 16 20  1  6  0  0  0
 10 11  1  0  0  0  0
 15 14  1  0  0  0  0
  5  6  1  0  0  0  0
 31  4  1  0  0  0  0
  5  4  1  0  0  0  0
  2  1  1  0  0  0  0
  3 31  1  0  0  0  0
  3  2  1  0  0  0  0
  4 21  1  6  0  0  0
  3 22  1  1  0  0  0
 28 23  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 25  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 31 33  1  0  0  0  0
 31 32  1  1  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033053

> <DATABASE_NAME>
MIME

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

> <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)/t19-,21-,22+,24-,25+,27-,28-,29+/m1/s1

> <INCHI_KEY>
MYWAIWDQTCHPTH-LJAIZBFVSA-N

> <FORMULA>
C29H46O3

> <MOLECULAR_WEIGHT>
442.6737

> <EXACT_MASS>
442.344695338

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
54.41790284504158

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.64

> <JCHEM_LOGP>
6.598317999999999

> <ALOGPS_LOGS>
-5.31

> <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>
57.53

> <JCHEM_REFRACTIVITY>
131.7868

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.17e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062383
     RDKit          3D
4α-carboxy-4β-methyl-5α-cholesta-8,24-dien-3β-ol
 78 81  0  0  0  0  0  0  0  0999 V2000
    7.4145    2.1775   -0.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7161    0.9151   -1.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6617    0.4792   -2.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1464    0.1864   -0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4428   -1.0754   -0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9725   -1.1069   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4819   -0.8257    1.2328 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7903    0.5344    1.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0887   -1.3116    1.4775 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7045   -1.0198    2.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2807   -0.4488    2.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2001   -0.9780    1.5711 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3393   -0.2808    0.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6659   -0.6949   -0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7515   -1.6922   -0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6949   -1.4793   -0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0126   -0.7309    0.6496 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0308    0.7162    0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8702   -0.2035   -0.9926 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4018    0.7668   -2.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5716   -1.4033   -1.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9787   -1.0867   -2.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8119   -0.5052   -0.9329 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0940   -0.2804   -1.3679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1368    0.7627   -0.4353 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1840    1.8495   -1.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8899    1.2627    0.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4304    2.3979    0.8058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0222    0.4816    1.9170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7830    0.3856    0.0430 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0878    1.4831    0.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0601    0.7995    1.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4713    2.8191   -1.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8115    2.6987    0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4243    1.9923   -0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5731    0.3072   -2.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2650   -0.4250   -2.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9794    1.2822   -3.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2843    0.5929    0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9756   -1.8562    0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6297   -1.3122   -1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5559   -0.3481   -0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5617   -2.0740   -0.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1104   -1.5250    1.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9121    1.0226    2.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5989    0.6097    2.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0950    1.1877    0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0904   -2.4134    1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4004   -0.4223    3.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6068   -1.9918    3.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2524    0.6260    3.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3367   -0.9165    3.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309   -2.0678    1.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9423   -1.6604   -1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0336   -2.7273   -0.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2014   -2.4738   -0.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1186   -0.9029   -1.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7763    1.3852    1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9096    1.1460   -0.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1909    0.9176   -0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2931    0.6706   -2.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8608    0.4374   -3.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5753    1.8192   -1.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304   -2.1687   -0.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9867   -1.7211   -2.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4448   -2.0758   -2.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0064   -0.4900   -2.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8138   -1.2119   -0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4100   -0.8824   -2.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2643    2.1801   -1.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8988    1.5727   -2.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6555    2.7340   -1.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8980   -0.0042    2.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9398   -0.4420    0.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7138    2.2944    0.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8851    1.9053    1.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4254    1.5500    2.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089    0.2872    2.5314 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  6
 14 19  1  0
 19 20  1  6
 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  1
 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  1
  8 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  1
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  1
 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  1
 24 69  1  0
 26 70  1  0
 26 71  1  0
 26 72  1  0
 29 73  1  0
 30 74  1  1
 31 75  1  0
 31 76  1  0
 32 77  1  0
 32 78  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -6.389  -0.780   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.738  -1.520   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.738  -3.087   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.084  -3.087   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.749  -3.855   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.386  -3.087   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.386  -1.520   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.749  -0.780   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.084  -1.520   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.749   0.728   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.386   1.511   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.081   0.728   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.081  -0.780   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.384  -1.259   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.255  -0.041   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.384   1.207   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.081   2.309   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.084  -0.012   0.000  0.00  0.00           C+0
HETATM   19  H   UNK     0      -1.081  -2.332   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0       1.733   1.961   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0      -5.088  -4.540   0.000  0.00  0.00           H+0
HETATM   22  O   UNK     0      -9.106  -3.890   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.052   2.788   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.385   3.558   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.719   2.788   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.719   1.248   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.053   3.558   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.718   3.558   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.384   2.788   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.949   3.558   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.389  -3.855   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.723  -4.625   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.389  -5.395   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -7.723  -6.165   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -5.055  -6.165   0.000  0.00  0.00           O+0
CONECT    1    9    2                                                       
CONECT    2    1    3                                                       
CONECT    3   31    2   22                                                  
CONECT    4    9   31    5   21                                             
CONECT    5    6    4                                                       
CONECT    6    7    5                                                       
CONECT    7   13    8    6                                                  
CONECT    8   10    9    7                                                  
CONECT    9    8    4   18    1                                             
CONECT   10    8   11                                                       
CONECT   11   12   10                                                       
CONECT   12   13   16   11   17                                             
CONECT   13   12    7   14   19                                             
CONECT   14   13   15                                                       
CONECT   15   16   14                                                       
CONECT   16   12   15   29   20                                             
CONECT   17   12                                                            
CONECT   18    9                                                            
CONECT   19   13                                                            
CONECT   20   16                                                            
CONECT   21    4                                                            
CONECT   22    3                                                            
CONECT   23   28   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   23   29                                                       
CONECT   29   16   28   30                                                  
CONECT   30   29                                                            
CONECT   31    4    3   33   32                                             
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0062383
HETATM    1  C1  UNL     1       7.415   2.177  -0.758  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.716   0.915  -1.079  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.662   0.479  -2.499  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.146   0.186  -0.098  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.443  -1.075  -0.381  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.972  -1.107  -0.152  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.482  -0.826   1.233  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.790   0.534   1.751  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.089  -1.312   1.478  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.704  -1.020   2.906  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.281  -0.449   2.863  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.200  -0.978   1.571  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.339  -0.281   0.967  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.666  -0.695  -0.262  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.751  -1.692  -0.881  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.695  -1.479  -0.610  1.00  0.00           C  
HETATM   17  C17 UNL     1       1.013  -0.731   0.650  1.00  0.00           C  
HETATM   18  C18 UNL     1       1.031   0.716   0.369  1.00  0.00           C  
HETATM   19  C19 UNL     1      -2.870  -0.204  -0.993  1.00  0.00           C  
HETATM   20  C20 UNL     1      -2.402   0.767  -2.030  1.00  0.00           C  
HETATM   21  C21 UNL     1      -3.572  -1.403  -1.591  1.00  0.00           C  
HETATM   22  C22 UNL     1      -4.979  -1.087  -2.027  1.00  0.00           C  
HETATM   23  C23 UNL     1      -5.812  -0.505  -0.933  1.00  0.00           C  
HETATM   24  O1  UNL     1      -7.094  -0.280  -1.368  1.00  0.00           O  
HETATM   25  C24 UNL     1      -5.137   0.763  -0.435  1.00  0.00           C  
HETATM   26  C25 UNL     1      -5.184   1.849  -1.451  1.00  0.00           C  
HETATM   27  C26 UNL     1      -5.890   1.263   0.772  1.00  0.00           C  
HETATM   28  O2  UNL     1      -6.430   2.398   0.806  1.00  0.00           O  
HETATM   29  O3  UNL     1      -6.022   0.482   1.917  1.00  0.00           O  
HETATM   30  C27 UNL     1      -3.783   0.386   0.043  1.00  0.00           C  
HETATM   31  C28 UNL     1      -3.088   1.483   0.839  1.00  0.00           C  
HETATM   32  C29 UNL     1      -2.060   0.799   1.688  1.00  0.00           C  
HETATM   33  H1  UNL     1       7.471   2.819  -1.659  1.00  0.00           H  
HETATM   34  H2  UNL     1       6.811   2.699   0.013  1.00  0.00           H  
HETATM   35  H3  UNL     1       8.424   1.992  -0.318  1.00  0.00           H  
HETATM   36  H4  UNL     1       5.573   0.307  -2.738  1.00  0.00           H  
HETATM   37  H5  UNL     1       7.265  -0.425  -2.699  1.00  0.00           H  
HETATM   38  H6  UNL     1       6.979   1.282  -3.191  1.00  0.00           H  
HETATM   39  H7  UNL     1       6.284   0.593   0.896  1.00  0.00           H  
HETATM   40  H8  UNL     1       5.976  -1.856   0.249  1.00  0.00           H  
HETATM   41  H9  UNL     1       5.630  -1.312  -1.461  1.00  0.00           H  
HETATM   42  H10 UNL     1       3.556  -0.348  -0.896  1.00  0.00           H  
HETATM   43  H11 UNL     1       3.562  -2.074  -0.547  1.00  0.00           H  
HETATM   44  H12 UNL     1       4.110  -1.525   1.884  1.00  0.00           H  
HETATM   45  H13 UNL     1       2.912   1.023   2.252  1.00  0.00           H  
HETATM   46  H14 UNL     1       4.599   0.610   2.492  1.00  0.00           H  
HETATM   47  H15 UNL     1       4.095   1.188   0.879  1.00  0.00           H  
HETATM   48  H16 UNL     1       2.090  -2.413   1.333  1.00  0.00           H  
HETATM   49  H17 UNL     1       2.400  -0.422   3.479  1.00  0.00           H  
HETATM   50  H18 UNL     1       1.607  -1.992   3.491  1.00  0.00           H  
HETATM   51  H19 UNL     1       0.252   0.626   3.019  1.00  0.00           H  
HETATM   52  H20 UNL     1      -0.337  -0.916   3.685  1.00  0.00           H  
HETATM   53  H21 UNL     1      -0.331  -2.068   1.651  1.00  0.00           H  
HETATM   54  H22 UNL     1      -0.942  -1.660  -1.994  1.00  0.00           H  
HETATM   55  H23 UNL     1      -1.034  -2.727  -0.556  1.00  0.00           H  
HETATM   56  H24 UNL     1       1.201  -2.474  -0.668  1.00  0.00           H  
HETATM   57  H25 UNL     1       1.119  -0.903  -1.484  1.00  0.00           H  
HETATM   58  H26 UNL     1       0.776   1.385   1.227  1.00  0.00           H  
HETATM   59  H27 UNL     1       1.910   1.146  -0.099  1.00  0.00           H  
HETATM   60  H28 UNL     1       0.191   0.918  -0.364  1.00  0.00           H  
HETATM   61  H29 UNL     1      -1.293   0.671  -2.229  1.00  0.00           H  
HETATM   62  H30 UNL     1      -2.861   0.437  -3.008  1.00  0.00           H  
HETATM   63  H31 UNL     1      -2.575   1.819  -1.804  1.00  0.00           H  
HETATM   64  H32 UNL     1      -3.630  -2.169  -0.789  1.00  0.00           H  
HETATM   65  H33 UNL     1      -2.987  -1.721  -2.463  1.00  0.00           H  
HETATM   66  H34 UNL     1      -5.445  -2.076  -2.300  1.00  0.00           H  
HETATM   67  H35 UNL     1      -5.006  -0.490  -2.959  1.00  0.00           H  
HETATM   68  H36 UNL     1      -5.814  -1.212  -0.087  1.00  0.00           H  
HETATM   69  H37 UNL     1      -7.410  -0.882  -2.063  1.00  0.00           H  
HETATM   70  H38 UNL     1      -6.264   2.180  -1.520  1.00  0.00           H  
HETATM   71  H39 UNL     1      -4.899   1.573  -2.463  1.00  0.00           H  
HETATM   72  H40 UNL     1      -4.656   2.734  -1.041  1.00  0.00           H  
HETATM   73  H41 UNL     1      -6.898  -0.004   2.123  1.00  0.00           H  
HETATM   74  H42 UNL     1      -3.940  -0.442   0.802  1.00  0.00           H  
HETATM   75  H43 UNL     1      -2.714   2.294   0.219  1.00  0.00           H  
HETATM   76  H44 UNL     1      -3.885   1.905   1.515  1.00  0.00           H  
HETATM   77  H45 UNL     1      -1.425   1.550   2.153  1.00  0.00           H  
HETATM   78  H46 UNL     1      -2.609   0.287   2.531  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   29   73
CONECT   30   31   74
CONECT   31   32   75   76
CONECT   32   77   78
END

HMDB0062383
     RDKit          3D
4α-carboxy-4β-methyl-5α-cholesta-8,24-dien-3β-ol
 78 81  0  0  0  0  0  0  0  0999 V2000
    7.4145    2.1775   -0.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7161    0.9151   -1.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6617    0.4792   -2.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1464    0.1864   -0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4428   -1.0754   -0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9725   -1.1069   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4819   -0.8257    1.2328 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7903    0.5344    1.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0887   -1.3116    1.4775 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7045   -1.0198    2.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2807   -0.4488    2.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2001   -0.9780    1.5711 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3393   -0.2808    0.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6659   -0.6949   -0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7515   -1.6922   -0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6949   -1.4793   -0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0126   -0.7309    0.6496 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0308    0.7162    0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8702   -0.2035   -0.9926 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4018    0.7668   -2.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5716   -1.4033   -1.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9787   -1.0867   -2.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8119   -0.5052   -0.9329 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0940   -0.2804   -1.3679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1368    0.7627   -0.4353 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1840    1.8495   -1.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8899    1.2627    0.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4304    2.3979    0.8058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0222    0.4816    1.9170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7830    0.3856    0.0430 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0878    1.4831    0.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0601    0.7995    1.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4713    2.8191   -1.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8115    2.6987    0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4243    1.9923   -0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5731    0.3072   -2.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2650   -0.4250   -2.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9794    1.2822   -3.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2843    0.5929    0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9756   -1.8562    0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6297   -1.3122   -1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5559   -0.3481   -0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5617   -2.0740   -0.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1104   -1.5250    1.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9121    1.0226    2.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5989    0.6097    2.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0950    1.1877    0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0904   -2.4134    1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4004   -0.4223    3.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6068   -1.9918    3.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2524    0.6260    3.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3367   -0.9165    3.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309   -2.0678    1.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9423   -1.6604   -1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0336   -2.7273   -0.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2014   -2.4738   -0.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1186   -0.9029   -1.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7763    1.3852    1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9096    1.1460   -0.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1909    0.9176   -0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2931    0.6706   -2.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8608    0.4374   -3.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5753    1.8192   -1.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304   -2.1687   -0.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9867   -1.7211   -2.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4448   -2.0758   -2.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0064   -0.4900   -2.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8138   -1.2119   -0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4100   -0.8824   -2.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2643    2.1801   -1.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8988    1.5727   -2.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6555    2.7340   -1.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8980   -0.0042    2.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9398   -0.4420    0.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7138    2.2944    0.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8851    1.9053    1.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4254    1.5500    2.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089    0.2872    2.5314 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  6
 14 19  1  0
 19 20  1  6
 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  1
 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  1
  8 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  1
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  1
 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  1
 24 69  1  0
 26 70  1  0
 26 71  1  0
 26 72  1  0
 29 73  1  0
 30 74  1  1
 31 75  1  0
 31 76  1  0
 32 77  1  0
 32 78  1  0
M  END

Synonyms

Value	Source
(3beta,4alpha,5alpha)-3-Hydroxy-4-methylcholesta-8,24-diene-4-carboxylic acid	ChEBI
4alpha-Carboxy-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol	ChEBI
4alpha-Carboxy-4beta-methyl-cholesta-8,24-dien-3beta-ol	ChEBI
4alpha-Carboxy-4beta-methyl-zymosterol	ChEBI
(3b,4a,5a)-3-Hydroxy-4-methylcholesta-8,24-diene-4-carboxylate	Generator
(3b,4a,5a)-3-Hydroxy-4-methylcholesta-8,24-diene-4-carboxylic acid	Generator
(3beta,4alpha,5alpha)-3-Hydroxy-4-methylcholesta-8,24-diene-4-carboxylate	Generator
(3Β,4α,5α)-3-hydroxy-4-methylcholesta-8,24-diene-4-carboxylate	Generator
(3Β,4α,5α)-3-hydroxy-4-methylcholesta-8,24-diene-4-carboxylic acid	Generator
4a-Carboxy-4b-methyl-5a-cholesta-8,24-dien-3b-ol	Generator
4a-Carboxy-4b-methyl-cholesta-8,24-dien-3b-ol	Generator
4Α-carboxy-4β-methyl-cholesta-8,24-dien-3β-ol	Generator
4a-Carboxy-4b-methyl-zymosterol	Generator
4Α-carboxy-4β-methyl-zymosterol	Generator

Molecular Formula

C₂₉H₄₆O₃

Average Mass

442.6737

Monoisotopic Mass

442.344695338

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

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)/t19-,21-,22+,24-,25+,27-,28-,29+/m1/s1

InChI Key

MYWAIWDQTCHPTH-LJAIZBFVSA-N

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
3-beta-hydroxysteroid
Hydroxysteroid
15-hydroxysteroid
Steroid
Beta-hydroxy acid
Hydroxy acid
Cyclic alcohol
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Alcohol
Organic oxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

3beta-sterol (CHEBI:50591 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0022 g/L	ALOGPS
logP	6.64	ALOGPS
logP	6.6	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	4.59	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	131.79 m³·mol⁻¹	ChemAxon
Polarizability	54.42 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-1009500000-659d37e4a554032db655	2017-09-20	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-00di-3001290000-49cf623a8c01d727af89	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	splash10-004l-0003900000-f0c6600c4e9f4b0ebe5b	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-1009500000-0b5ddc78f46f99358d6a	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014r-3139200000-0ffe6baaea219aee2a61	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0004900000-3f078b450569105ded83	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002e-0009500000-ec62c372df35c3083214	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-003r-1009200000-7f445ec03fa57924e2f5	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0000900000-a071385ec6b10bec9802	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0007900000-a679f216bf445402e2f4	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014r-1009300000-0d8a0e3dbdcfdc36b405	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0004900000-6ab84f25551330952892	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001r-7829500000-6c46f5c397c9c07c620d	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0apu-9448000000-f2eb3b928ee415bf05f9	2021-09-24	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

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	Data Source	Reference
MMDBr0000436	4beta-methylzymosterol-4alpha-carboxylic acid	3-Keto-4-methylzymosterol	NAD(P) dependent steroid dehydrogenase-like	VMH	10710235 14506130
MMDBr0000437	4beta-methylzymosterol-4alpha-carboxylic acid	3-Keto-4-methylzymosterol	NAD(P) dependent steroid dehydrogenase-like	VMH	12829805
MMDBr0000439	14-demethyllanosterol	4beta-methylzymosterol-4alpha-carboxylic acid	methylsterol monooxygenase 1	VMH	30371894
MMDBr0002856	14-demethyllanosterol	4beta-methylzymosterol-4alpha-carboxylic acid	Not Available	VMH	14653780 6299366 7430141
MMDBr0009533	4beta-methylzymosterol-4alpha-carboxylic acid	3-Keto-4-methylzymosterol	MAGE family member A2B	VMH; KEGG	30371894
MMDBr0009534	4beta-methylzymosterol-4alpha-carboxylic acid	3-Keto-4-methylzymosterol	NAD(P) dependent steroid dehydrogenase-like	VMH	30371894

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	4	Human feces; Human saliva	Unknown

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

HMDB0062383

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

20059528

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22298938

PDB ID

Not Available

ChEBI ID

50591

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 ]
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 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 4beta-methylzymosterol-4alpha-carboxylic acid (MMDBc0033053)

MOL for #<Metabolite:0x00007fdb58563368>

3D MOL for #<Metabolite:0x00007fdb58563368>

3D SDF for #<Metabolite:0x00007fdb58563368>

3D-SDF for #<Metabolite:0x00007fdb58563368>

PDB for #<Metabolite:0x00007fdb58563368>

3D PDB for #<Metabolite:0x00007fdb58563368>

SMILES for #<Metabolite:0x00007fdb58563368>

INCHI for #<Metabolite:0x00007fdb58563368>

Structure for #<Metabolite:0x00007fdb58563368>

3D Structure for #<Metabolite:0x00007fdb58563368>