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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (3) Show 3 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-02-03 11:26:32 UTC

Update Date

2022-03-07 02:51:12 UTC

HMDB ID

HMDB0011662

Secondary Accession Numbers

HMDB11662

Metabolite Identification

Common Name

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

Description

3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carboxylate is a steroid biosynthesis intermediate. It is a substrate for sterol-4-alpha-carboxylate 3-dehydrogenase (EC 1.1.1.170) and participates in the following reaction: 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate + NAD(P)+ = 4alpha-methyl-5alpha-cholest-7-en-3-one + CO2 + NAD(P)H. It is also produced by methylsterol hydroxylase. It participates in the following reaction: 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carbaldehyde + NAD(P)H + H+ + O2 = 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate + NAD(P)+ + H2O.

Structure

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


  Mrv0541 02241201492D          

 35 38  0  0  1  0            999 V2000
   10.1153   -5.8553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2552   -4.6141    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8257   -5.4444    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   13.6761   -5.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6154   -2.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8210   -7.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
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 14  3  1  0  0  0  0
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  9  8  1  0  0  0  0
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 21 13  1  0  0  0  0
 18 15  1  0  0  0  0
 17 16  1  0  0  0  0
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 27 24  1  0  0  0  0
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  3 29  1  6  0  0  0
  4 30  1  6  0  0  0
  5 31  1  6  0  0  0
 11 32  1  1  0  0  0
 11 33  1  6  0  0  0
 34 33  1  0  0  0  0
 35 33  2  0  0  0  0
M  END

HMDB0011662
     RDKit          3D
3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carboxylate
 80 83  0  0  0  0  0  0  0  0999 V2000
   -7.3394    0.8025    1.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 76  1  0
 30 77  1  0
 32 78  1  0
 32 79  1  0
 32 80  1  0
M  END


  Mrv0541 02241201492D          

 35 38  0  0  1  0            999 V2000
   10.1153   -5.8553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2552   -4.6141    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8257   -5.4444    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2552   -5.4444    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.0031   -7.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6633   -8.6728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8210   -7.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  1  1  0  0  0  0
 13  1  1  0  0  0  0
  1 22  1  1  0  0  0
 10  2  1  0  0  0  0
  7  2  1  0  0  0  0
  2 23  1  1  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
 14  3  1  0  0  0  0
  6  4  1  0  0  0  0
 15  4  1  0  0  0  0
 11  5  1  0  0  0  0
 16  5  1  0  0  0  0
 17  6  2  0  0  0  0
 12  7  1  0  0  0  0
 18  7  1  0  0  0  0
 12  8  1  0  0  0  0
  9  8  1  0  0  0  0
 19  9  1  0  0  0  0
 14 10  1  0  0  0  0
 20 11  1  0  0  0  0
 12 26  1  6  0  0  0
 21 13  1  0  0  0  0
 18 15  1  0  0  0  0
 17 16  1  0  0  0  0
 24 19  1  0  0  0  0
 21 20  1  0  0  0  0
 20 25  1  1  0  0  0
 27 24  1  0  0  0  0
 24 28  1  0  0  0  0
  3 29  1  6  0  0  0
  4 30  1  6  0  0  0
  5 31  1  6  0  0  0
 11 32  1  1  0  0  0
 11 33  1  6  0  0  0
 34 33  1  0  0  0  0
 35 33  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0011662

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CCC([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])C2=CC[C@]2([H])[C@]1(C)CC[C@H](O)[C@@]2(C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h10,18-19,21-25,30H,7-9,11-17H2,1-6H3,(H,31,32)/t19-,21?,22+,23+,24-,25+,27-,28-,29+/m1/s1

> <INCHI_KEY>
UQFZKTIHSICSPG-UACSBYDTSA-N

> <FORMULA>
C29H48O3

> <MOLECULAR_WEIGHT>
444.6896

> <EXACT_MASS>
444.360345402

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
54.743019504861174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5S,6S,7R,11R,15R)-5-hydroxy-2,6,15-trimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-ene-6-carboxylic acid

> <ALOGPS_LOGP>
6.85

> <JCHEM_LOGP>
7.0475553060000005

> <ALOGPS_LOGS>
-6.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.716551005351779

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.590057947562338

> <JCHEM_PKA_STRONGEST_BASIC>
-3.03779262503915

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
131.2034

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.99e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,6S,7R,11R,15R)-5-hydroxy-2,6,15-trimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-ene-6-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0011662
     RDKit          3D
3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carboxylate
 80 83  0  0  0  0  0  0  0  0999 V2000
   -7.3394    0.8025    1.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7116   -0.4974    1.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5215   -1.1216    0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -0.3679    0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1656    0.5695   -0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7579    0.8055   -0.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1288   -0.4639   -1.2352 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9254   -1.1303   -2.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7438   -0.4105   -1.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4494    0.4708   -2.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0681    0.7402   -2.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4871   -0.1751   -1.7483 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7193    0.0604   -1.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5336    1.0851   -1.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7952    1.3296   -0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1933   -0.0448    0.0659 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5280   -0.0717    0.6749 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2852    1.1751    0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3396   -1.2255    0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7879   -2.1270    0.8922 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6057   -1.3065   -1.2219 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6108   -0.0778    2.1530 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8432    1.2319    2.6340 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4795   -0.7490    2.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5726   -1.4955    1.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401   -0.4730    0.9299 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4392    0.6462    1.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9925   -1.0090    0.0141 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7608   -1.5166    0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4794   -0.7233    0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6726    0.0415   -0.7483 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7088    1.5157   -0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6202    1.3784    0.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2934    0.5695    2.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7332    1.3934    2.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7923   -1.1947    2.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0727   -2.0922   -0.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7302   -0.4434   -0.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5178   -1.3817    0.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6859   -0.0255    1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9014   -1.3907    0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6518    1.5378   -0.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8183    0.1405   -1.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1979    1.1537    0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8097    1.5859   -1.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1791   -1.1826   -0.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2781   -1.9066   -2.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1725   -0.4010   -3.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8038   -1.6649   -1.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4495   -1.4524   -2.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0280    1.3903   -2.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6748   -0.0862   -3.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2868    1.7949   -2.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5168    0.4562   -3.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4721   -1.2223   -2.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2706    1.8142   -1.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7297    2.0913    0.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5704    1.5901   -1.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2221   -0.6991   -0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2710    1.1632    0.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7648    2.0965    0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5172    1.0899   -0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8806   -1.2237   -1.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5466   -0.6377    2.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7999    1.4310    2.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8256   -1.4906    3.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8945   -0.0006    3.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0934   -2.3209    1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7745   -1.9516    2.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6066    1.1562    1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1540    1.3815    2.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9847    0.1700    2.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4991   -1.8226   -0.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8937   -1.7154    1.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5432   -2.5500    0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614   -0.0389    1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3638   -1.4154    0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750    2.0931   -1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9410    1.7595    0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3070    1.9307   -0.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  6
 19 20  2  0
 19 21  1  0
 17 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  1
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  1
 31  9  1  0
 31 12  1  0
 28 13  1  0
 26 16  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  1
  8 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  0
 11 54  1  0
 12 55  1  6
 14 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  6
 18 60  1  0
 18 61  1  0
 18 62  1  0
 21 63  1  0
 22 64  1  6
 23 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  0
 25 69  1  0
 27 70  1  0
 27 71  1  0
 27 72  1  0
 28 73  1  6
 29 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 32 78  1  0
 32 79  1  0
 32 80  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      18.882 -10.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.876  -8.613   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.208 -10.163   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.876 -10.163   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.882 -12.464   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.534 -10.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      24.203  -7.846   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.529  -5.529   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      26.855  -6.312   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.534  -7.846   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.556 -13.231   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.203  -6.312   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.556 -10.163   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.208  -8.613   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      25.529 -10.163   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.208 -13.231   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.534 -12.464   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      25.529  -8.613   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      28.181  -5.529   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.214 -12.464   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.214 -10.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.882  -9.380   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      22.876  -7.079   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      29.606  -6.334   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      14.871 -13.247   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      22.876  -5.529   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      31.015  -5.502   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      29.622  -7.970   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0      20.273 -11.606   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0      22.916 -11.772   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0      19.589 -13.990   0.000  0.00  0.00           H+0
HETATM   32  C   UNK     0      16.636 -14.765   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.672 -14.793   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      18.038 -16.189   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      20.199 -14.644   0.000  0.00  0.00           O+0
CONECT    1    3    5   13   22                                             
CONECT    2   10    7   23    4                                             
CONECT    3    1    6   14   29                                             
CONECT    4    2    6   15   30                                             
CONECT    5    1   11   16   31                                             
CONECT    6    3    4   17                                                  
CONECT    7    2   12   18                                                  
CONECT    8   12    9                                                       
CONECT    9    8   19                                                       
CONECT   10    2   14                                                       
CONECT   11    5   20   32   33                                             
CONECT   12    7    8   26                                                  
CONECT   13    1   21                                                       
CONECT   14    3   10                                                       
CONECT   15    4   18                                                       
CONECT   16    5   17                                                       
CONECT   17    6   16                                                       
CONECT   18    7   15                                                       
CONECT   19    9   24                                                       
CONECT   20   11   21   25                                                  
CONECT   21   13   20                                                       
CONECT   22    1                                                            
CONECT   23    2                                                            
CONECT   24   19   27   28                                                  
CONECT   25   20                                                            
CONECT   26   12                                                            
CONECT   27   24                                                            
CONECT   28   24                                                            
CONECT   29    3                                                            
CONECT   30    4                                                            
CONECT   31    5                                                            
CONECT   32   11                                                            
CONECT   33   11   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0011662
HETATM    1  C1  UNL     1      -7.339   0.802   1.627  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.712  -0.497   1.247  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.522  -1.122   0.135  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.250  -0.368   0.866  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.166   0.570  -0.315  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.758   0.805  -0.804  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.129  -0.464  -1.235  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.925  -1.130  -2.376  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.744  -0.410  -1.691  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.449   0.471  -2.889  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.068   0.740  -2.819  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.487  -0.175  -1.748  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.719   0.060  -1.025  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.534   1.085  -1.230  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.795   1.330  -0.493  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.193  -0.045   0.066  1.00  0.00           C  
HETATM   17  C17 UNL     1       5.528  -0.072   0.675  1.00  0.00           C  
HETATM   18  C18 UNL     1       6.285   1.175   0.188  1.00  0.00           C  
HETATM   19  C19 UNL     1       6.340  -1.226   0.138  1.00  0.00           C  
HETATM   20  O1  UNL     1       6.788  -2.127   0.892  1.00  0.00           O  
HETATM   21  O2  UNL     1       6.606  -1.307  -1.222  1.00  0.00           O  
HETATM   22  C20 UNL     1       5.611  -0.078   2.153  1.00  0.00           C  
HETATM   23  O3  UNL     1       5.843   1.232   2.634  1.00  0.00           O  
HETATM   24  C21 UNL     1       4.479  -0.749   2.861  1.00  0.00           C  
HETATM   25  C22 UNL     1       3.573  -1.495   1.902  1.00  0.00           C  
HETATM   26  C23 UNL     1       3.040  -0.473   0.930  1.00  0.00           C  
HETATM   27  C24 UNL     1       2.439   0.646   1.731  1.00  0.00           C  
HETATM   28  C25 UNL     1       1.992  -1.009   0.014  1.00  0.00           C  
HETATM   29  C26 UNL     1       0.761  -1.517   0.641  1.00  0.00           C  
HETATM   30  C27 UNL     1      -0.479  -0.723   0.484  1.00  0.00           C  
HETATM   31  C28 UNL     1      -0.673   0.041  -0.748  1.00  0.00           C  
HETATM   32  C29 UNL     1      -0.709   1.516  -0.464  1.00  0.00           C  
HETATM   33  H1  UNL     1      -7.620   1.378   0.726  1.00  0.00           H  
HETATM   34  H2  UNL     1      -8.293   0.569   2.160  1.00  0.00           H  
HETATM   35  H3  UNL     1      -6.733   1.393   2.343  1.00  0.00           H  
HETATM   36  H4  UNL     1      -6.792  -1.195   2.128  1.00  0.00           H  
HETATM   37  H5  UNL     1      -7.073  -2.092  -0.169  1.00  0.00           H  
HETATM   38  H6  UNL     1      -7.730  -0.443  -0.697  1.00  0.00           H  
HETATM   39  H7  UNL     1      -8.518  -1.382   0.592  1.00  0.00           H  
HETATM   40  H8  UNL     1      -4.686  -0.026   1.743  1.00  0.00           H  
HETATM   41  H9  UNL     1      -4.901  -1.391   0.611  1.00  0.00           H  
HETATM   42  H10 UNL     1      -5.652   1.538  -0.032  1.00  0.00           H  
HETATM   43  H11 UNL     1      -5.818   0.140  -1.103  1.00  0.00           H  
HETATM   44  H12 UNL     1      -3.198   1.154   0.109  1.00  0.00           H  
HETATM   45  H13 UNL     1      -3.810   1.586  -1.575  1.00  0.00           H  
HETATM   46  H14 UNL     1      -3.179  -1.183  -0.392  1.00  0.00           H  
HETATM   47  H15 UNL     1      -3.278  -1.907  -2.858  1.00  0.00           H  
HETATM   48  H16 UNL     1      -4.173  -0.401  -3.164  1.00  0.00           H  
HETATM   49  H17 UNL     1      -4.804  -1.665  -1.977  1.00  0.00           H  
HETATM   50  H18 UNL     1      -1.450  -1.452  -2.020  1.00  0.00           H  
HETATM   51  H19 UNL     1      -2.028   1.390  -2.916  1.00  0.00           H  
HETATM   52  H20 UNL     1      -1.675  -0.086  -3.845  1.00  0.00           H  
HETATM   53  H21 UNL     1       0.287   1.795  -2.677  1.00  0.00           H  
HETATM   54  H22 UNL     1       0.517   0.456  -3.815  1.00  0.00           H  
HETATM   55  H23 UNL     1       0.472  -1.222  -2.112  1.00  0.00           H  
HETATM   56  H24 UNL     1       2.271   1.814  -1.999  1.00  0.00           H  
HETATM   57  H25 UNL     1       3.730   2.091   0.280  1.00  0.00           H  
HETATM   58  H26 UNL     1       4.570   1.590  -1.241  1.00  0.00           H  
HETATM   59  H27 UNL     1       4.222  -0.699  -0.858  1.00  0.00           H  
HETATM   60  H28 UNL     1       7.271   1.163   0.706  1.00  0.00           H  
HETATM   61  H29 UNL     1       5.765   2.097   0.445  1.00  0.00           H  
HETATM   62  H30 UNL     1       6.517   1.090  -0.896  1.00  0.00           H  
HETATM   63  H31 UNL     1       5.881  -1.224  -1.926  1.00  0.00           H  
HETATM   64  H32 UNL     1       6.547  -0.638   2.453  1.00  0.00           H  
HETATM   65  H33 UNL     1       6.800   1.431   2.672  1.00  0.00           H  
HETATM   66  H34 UNL     1       4.826  -1.491   3.634  1.00  0.00           H  
HETATM   67  H35 UNL     1       3.894  -0.001   3.408  1.00  0.00           H  
HETATM   68  H36 UNL     1       4.093  -2.321   1.399  1.00  0.00           H  
HETATM   69  H37 UNL     1       2.774  -1.952   2.521  1.00  0.00           H  
HETATM   70  H38 UNL     1       1.607   1.156   1.229  1.00  0.00           H  
HETATM   71  H39 UNL     1       3.154   1.381   2.103  1.00  0.00           H  
HETATM   72  H40 UNL     1       1.985   0.170   2.649  1.00  0.00           H  
HETATM   73  H41 UNL     1       2.499  -1.823  -0.590  1.00  0.00           H  
HETATM   74  H42 UNL     1       0.894  -1.715   1.747  1.00  0.00           H  
HETATM   75  H43 UNL     1       0.543  -2.550   0.232  1.00  0.00           H  
HETATM   76  H44 UNL     1      -0.561  -0.039   1.380  1.00  0.00           H  
HETATM   77  H45 UNL     1      -1.364  -1.415   0.615  1.00  0.00           H  
HETATM   78  H46 UNL     1      -1.375   2.093  -1.117  1.00  0.00           H  
HETATM   79  H47 UNL     1      -0.941   1.759   0.595  1.00  0.00           H  
HETATM   80  H48 UNL     1       0.307   1.931  -0.627  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    4   36
CONECT    3   37   38   39
CONECT    4    5   40   41
CONECT    5    6   42   43
CONECT    6    7   44   45
CONECT    7    8    9   46
CONECT    8   47   48   49
CONECT    9   10   31   50
CONECT   10   11   51   52
CONECT   11   12   53   54
CONECT   12   13   31   55
CONECT   13   14   14   28
CONECT   14   15   56
CONECT   15   16   57   58
CONECT   16   17   26   59
CONECT   17   18   19   22
CONECT   18   60   61   62
CONECT   19   20   20   21
CONECT   21   63
CONECT   22   23   24   64
CONECT   23   65
CONECT   24   25   66   67
CONECT   25   26   68   69
CONECT   26   27   28
CONECT   27   70   71   72
CONECT   28   29   73
CONECT   29   30   74   75
CONECT   30   31   76   77
CONECT   31   32
CONECT   32   78   79   80
END

HMDB0011662
     RDKit          3D
3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carboxylate
 80 83  0  0  0  0  0  0  0  0999 V2000
   -7.3394    0.8025    1.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7116   -0.4974    1.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5215   -1.1216    0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -0.3679    0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1656    0.5695   -0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7579    0.8055   -0.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1288   -0.4639   -1.2352 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9254   -1.1303   -2.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7438   -0.4105   -1.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4494    0.4708   -2.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0681    0.7402   -2.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4871   -0.1751   -1.7483 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7193    0.0604   -1.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5336    1.0851   -1.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7952    1.3296   -0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1933   -0.0448    0.0659 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5280   -0.0717    0.6749 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2852    1.1751    0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3396   -1.2255    0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7879   -2.1270    0.8922 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6057   -1.3065   -1.2219 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6108   -0.0778    2.1530 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8432    1.2319    2.6340 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4795   -0.7490    2.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5726   -1.4955    1.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401   -0.4730    0.9299 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4392    0.6462    1.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9925   -1.0090    0.0141 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7608   -1.5166    0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4794   -0.7233    0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6726    0.0415   -0.7483 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7088    1.5157   -0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6202    1.3784    0.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2934    0.5695    2.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7332    1.3934    2.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7923   -1.1947    2.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0727   -2.0922   -0.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7302   -0.4434   -0.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5178   -1.3817    0.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6859   -0.0255    1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9014   -1.3907    0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6518    1.5378   -0.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8183    0.1405   -1.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1979    1.1537    0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8097    1.5859   -1.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1791   -1.1826   -0.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2781   -1.9066   -2.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1725   -0.4010   -3.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8038   -1.6649   -1.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4495   -1.4524   -2.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0280    1.3903   -2.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6748   -0.0862   -3.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2868    1.7949   -2.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5168    0.4562   -3.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4721   -1.2223   -2.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2706    1.8142   -1.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7297    2.0913    0.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5704    1.5901   -1.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2221   -0.6991   -0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2710    1.1632    0.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7648    2.0965    0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5172    1.0899   -0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8806   -1.2237   -1.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5466   -0.6377    2.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7999    1.4310    2.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8256   -1.4906    3.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8945   -0.0006    3.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0934   -2.3209    1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7745   -1.9516    2.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6066    1.1562    1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1540    1.3815    2.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9847    0.1700    2.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4991   -1.8226   -0.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8937   -1.7154    1.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5432   -2.5500    0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614   -0.0389    1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3638   -1.4154    0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750    2.0931   -1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9410    1.7595    0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3070    1.9307   -0.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  6
 19 20  2  0
 19 21  1  0
 17 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  1
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  1
 31  9  1  0
 31 12  1  0
 28 13  1  0
 26 16  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  1
  8 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  0
 11 54  1  0
 12 55  1  6
 14 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  6
 18 60  1  0
 18 61  1  0
 18 62  1  0
 21 63  1  0
 22 64  1  6
 23 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  0
 25 69  1  0
 27 70  1  0
 27 71  1  0
 27 72  1  0
 28 73  1  6
 29 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 32 78  1  0
 32 79  1  0
 32 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-b-Hydroxy-4-b-methyl-5-a-cholest-7-ene-4-a-carboxylate	Generator
3-b-Hydroxy-4-b-methyl-5-a-cholest-7-ene-4-a-carboxylic acid	Generator
3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carboxylic acid	Generator
3-Β-hydroxy-4-β-methyl-5-α-cholest-7-ene-4-α-carboxylate	Generator
3-Β-hydroxy-4-β-methyl-5-α-cholest-7-ene-4-α-carboxylic acid	Generator
3b-Hydroxy-4b-methyl-5a-cholest-7-ene-4a-carboxylic acid	HMDB
3beta-Hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate	HMDB
b-Hydroxy-4b-methyl-5a-cholest-7-ene-4a-carboxylate	HMDB
beta-Hydroxy-4b-methyl-5a-cholest-7-ene-4a-carboxylate	HMDB
(1R,2R,5S,6S,7R,11R,15R)-5-Hydroxy-2,6,15-trimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-ene-6-carboxylate	Generator

Chemical Formula

C₂₉H₄₈O₃

Average Molecular Weight

444.6896

Monoisotopic Molecular Weight

444.360345402

IUPAC Name

(1R,2R,5S,6S,7R,11R,15R)-5-hydroxy-2,6,15-trimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-ene-6-carboxylic acid

Traditional Name

(1R,2R,5S,6S,7R,11R,15R)-5-hydroxy-2,6,15-trimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-ene-6-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H][C@@]12CCC([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])C2=CC[C@]2([H])[C@]1(C)CC[C@H](O)[C@@]2(C)C(O)=O

InChI Identifier

InChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h10,18-19,21-25,30H,7-9,11-17H2,1-6H3,(H,31,32)/t19-,21?,22+,23+,24-,25+,27-,28-,29+/m1/s1

InChI Key

UQFZKTIHSICSPG-UACSBYDTSA-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
Cholesterol-skeleton
4-carboxy steroid
Steroid acid
Diterpenoid
3-hydroxy-delta-7-steroid
3-hydroxysteroid
3-beta-hydroxysteroid
Hydroxysteroid
15-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
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Health effect

Metabolic disorder

Metabolic syndrome (HMDB: HMDB0011662)

Disposition

Biological location

Cellular substructure

Tissue

All Tissues (HMDB: HMDB0011662)

Connective tissue

Adipose tissue (HMDB: HMDB0011662)

Nervous tissue

Hepatic tissue (HMDB: HMDB0011662)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0011662)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0011662)

Source

Endogenous

Endogenous (HMDB: HMDB0011662)

Animal

Animal (HMDB: HMDB0011662)

Exogenous

Food

Food (HMDB: HMDB0011662)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Exogenous (HMDB: HMDB0011662)

Process

Role

Biological role

Membrane stabilizer (HMDB: HMDB0011662)

Molecular messenger

Signaling molecule (HMDB: HMDB0011662)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0011662)

Physical Properties

State

Solid

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
Water Solubility	0.0004 g/L	ALOGPS
logP	6.85	ALOGPS
logP	7.05	ChemAxon
logS	-6	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	6	ChemAxon
Refractivity	131.2 m³·mol⁻¹	ChemAxon
Polarizability	54.74 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
DarkChem	[M+H]+	207.817	31661259
DarkChem	[M-H]-	207.317	31661259
DeepCCS	[M-2H]-	255.74	30932474
DeepCCS	[M+Na]+	230.92	30932474
AllCCS	[M+H]+	212.6	32859911
AllCCS	[M+H-H2O]+	210.8	32859911
AllCCS	[M+NH4]+	214.2	32859911
AllCCS	[M+Na]+	214.7	32859911
AllCCS	[M-H]-	210.1	32859911
AllCCS	[M+Na-2H]-	212.5	32859911
AllCCS	[M+HCOO]-	215.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	9.85 minutes	32390414
Predicted by Siyang on May 30, 2022	24.8228 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.71 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	43.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3682.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	618.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	293.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	237.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	680.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1116.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1112.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	99.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1955.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	733.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2194.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	684.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	623.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	284.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	544.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carboxylate	[H][C@@]12CCC([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])C2=CC[C@]2([H])[C@]1(C)CC[C@H](O)[C@@]2(C)C(O)=O	3343.0	Standard polar	33892256
3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carboxylate	[H][C@@]12CCC([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])C2=CC[C@]2([H])[C@]1(C)CC[C@H](O)[C@@]2(C)C(O)=O	3397.3	Standard non polar	33892256
3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carboxylate	[H][C@@]12CCC([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])C2=CC[C@]2([H])[C@]1(C)CC[C@H](O)[C@@]2(C)C(O)=O	3586.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carboxylate,1TMS,isomer #1	CC(C)CCC[C@@H](C)C1CC[C@H]2C3=CC[C@H]4[C@](C)(C(=O)O)[C@@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3522.8	Semi standard non polar	33892256
3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carboxylate,1TMS,isomer #2	CC(C)CCC[C@@H](C)C1CC[C@H]2C3=CC[C@H]4[C@](C)(C(=O)O[Si](C)(C)C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	3466.0	Semi standard non polar	33892256
3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carboxylate,2TMS,isomer #1	CC(C)CCC[C@@H](C)C1CC[C@H]2C3=CC[C@H]4[C@](C)(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3476.7	Semi standard non polar	33892256
3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carboxylate,1TBDMS,isomer #1	CC(C)CCC[C@@H](C)C1CC[C@H]2C3=CC[C@H]4[C@](C)(C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3749.0	Semi standard non polar	33892256
3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carboxylate,1TBDMS,isomer #2	CC(C)CCC[C@@H](C)C1CC[C@H]2C3=CC[C@H]4[C@](C)(C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	3720.8	Semi standard non polar	33892256
3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carboxylate,2TBDMS,isomer #1	CC(C)CCC[C@@H](C)C1CC[C@H]2C3=CC[C@H]4[C@](C)(C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3975.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carboxylate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00ou-1019600000-3ff9ea57eac73f9fb3ba	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carboxylate GC-MS (2 TMS) - 70eV, Positive	splash10-00di-3001290000-d79c9e5d1339451a7aa3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carboxylate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carboxylate 10V, Positive-QTOF	splash10-004j-0003900000-55d826b9ceb5b8edebf7	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carboxylate 20V, Positive-QTOF	splash10-0a7j-4129700000-ce7e495f0486fbc3e99a	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carboxylate 40V, Positive-QTOF	splash10-0aou-7249200000-ac566428240871fabf8e	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carboxylate 10V, Negative-QTOF	splash10-0006-0004900000-19035f2cdd10531d71ca	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carboxylate 20V, Negative-QTOF	splash10-000w-0009500000-6ec7b7b92b95698f8975	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carboxylate 40V, Negative-QTOF	splash10-001i-2009200000-d0b1a7bf48fd0312b294	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carboxylate 10V, Negative-QTOF	splash10-0006-0000900000-bd91a2756ebb8372ba0c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carboxylate 20V, Negative-QTOF	splash10-0006-0008900000-9d868ec7fabee2d46998	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carboxylate 40V, Negative-QTOF	splash10-0006-5007900000-f671977049b5f959bb55	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carboxylate 10V, Positive-QTOF	splash10-0002-0002900000-c7180b5bd2519f3779f6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carboxylate 20V, Positive-QTOF	splash10-0a5j-9607400000-72f9abed72bf595d948d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carboxylate 40V, Positive-QTOF	splash10-052u-6598000000-6325659cd020959b2e77	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

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

FDB028353

KNApSAcK ID

Not Available

Chemspider ID

59683991

KEGG Compound ID

C04840

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53481018

PDB ID

Not Available

ChEBI ID

18134

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [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. 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. 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 ]
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. [PubMed:15254070 ]
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..

Enzymes

Enzyme Details

1. Methylsterol monooxygenase 1

General function:: Involved in iron ion binding
Specific function:: Not Available
Gene Name:: MSMO1
Uniprot ID:: Q15800
Molecular weight:: 19470.325

Reactions

3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carbaldehyde + NAD(P)H + Oxygen → 3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carboxylate + NAD(P)(+) + Water	details
4,4-Dimethyl-5a-cholesta-8,24-dien-3-b-ol + NADH + Hydrogen Ion + Oxygen → 3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carboxylate + NAD + Water	details
4,4-Dimethyl-5a-cholesta-8,24-dien-3-b-ol + NADPH + Hydrogen Ion + Oxygen → 3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carboxylate + NADP + Water	details

Enzyme Details

2. Sterol-4-alpha-carboxylate 3-dehydrogenase, decarboxylating

General function:: Involved in 3-beta-hydroxy-delta5-steroid dehydrogenase activity
Specific function:: Not Available
Gene Name:: NSDHL
Uniprot ID:: Q15738
Molecular weight:: 41899.99

Enzyme Details

3. Uncharacterized protein C5orf4

General function:: Not Available
Specific function:: Not Available
Gene Name:: C5orf4
Uniprot ID:: Q96IV6
Molecular weight:: Not Available

Reactions

4,4-Dimethyl-5a-cholesta-8,24-dien-3-b-ol + NADH + Hydrogen Ion + Oxygen → 3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carboxylate + NAD + Water	details
4,4-Dimethyl-5a-cholesta-8,24-dien-3-b-ol + NADPH + Hydrogen Ion + Oxygen → 3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carboxylate + NADP + Water	details

Showing metabocard for 3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carboxylate (HMDB0011662)

MOL for HMDB0011662 (3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carboxylate)

3D MOL for HMDB0011662 (3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carboxylate)

3D SDF for HMDB0011662 (3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carboxylate)

3D-SDF for HMDB0011662 (3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carboxylate)

PDB for HMDB0011662 (3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carboxylate)

3D PDB for HMDB0011662 (3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carboxylate)

SMILES for HMDB0011662 (3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carboxylate)

INCHI for HMDB0011662 (3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carboxylate)

Structure for HMDB0011662 (3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carboxylate)

3D Structure for HMDB0011662 (3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carboxylate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions

Reactions