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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-01-29 13:08:20 UTC

Update Date

2022-03-07 02:51:12 UTC

HMDB ID

HMDB0011606

Secondary Accession Numbers

HMDB11606

Metabolite Identification

Common Name

4-alpha-Methyl-5-alpha-cholest-7-en-3-one

Description

4-alpha-Methyl-5-alpha-cholest-7-en-3-one is involved in the steroid biosynthesis pathway. In this pathway, 4-alpha-methyl-5-alpha-cholest-7-en-3-one is enzymatically converted from 4-alpha-methyl-5-alpha-cholest-7-en-3-beta-ol via the enzyme 3-keto-steroid reductase (EC: 1.1.1.270) and the cofactor NADP(+). This enzyme is responsible for the reduction of the keto group on the C-3 of sterols. (Pathway Commons). Steroid biosynthesis is an anabolic metabolic pathway that produces steroids from simple precursors. This pathway is carried out in different ways in animals than in many other organisms, making the pathway a common target for antibiotics and other anti-infective drugs. In addition, steroid metabolism in humans is the target of cholesterol-lowering drugs such as statins. (Wikipedia).

Structure

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


  Mrv0541 02241201472D          

 33 36  0  0  1  0            999 V2000
   10.4915   -9.5977    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6314   -8.3565    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2019   -9.1868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6314   -9.1868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4915  -10.4194    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9124   -9.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3419   -7.9456    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0523   -6.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7810   -9.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2019   -8.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0523   -9.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2019  -10.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1922   -7.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3430  -10.8388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7810  -11.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6314   -6.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9026   -6.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1922   -7.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5001  -11.2753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3419   -8.7417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2019  -10.0170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6314  -10.0170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4 33  1  6  0  0  0
 11  5  1  0  0  0  0
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  5 30  1  6  0  0  0
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 24 19  1  0  0  0  0
 21 20  1  0  0  0  0
 20 25  2  0  0  0  0
 28 24  1  0  0  0  0
 29 24  1  0  0  0  0
M  END

HMDB0011606
     RDKit          3D
4-alpha-Methyl-5-alpha-cholest-7-en-3-one
 75 78  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 02241201472D          

 33 36  0  0  1  0            999 V2000
   10.4915   -9.5977    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6314   -8.3565    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2019   -9.1868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6314   -9.1868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 12 27  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  2  0  0  0  0
 28 24  1  0  0  0  0
 29 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0011606

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])[C@H](C)C(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h10,18-20,22-25H,7-9,11-17H2,1-6H3/t19-,20+,22-,23+,24+,25+,27-,28+/m1/s1

> <INCHI_KEY>
OWKGVPXWOHLTSL-LIUJFMQASA-N

> <FORMULA>
C28H46O

> <MOLECULAR_WEIGHT>
398.6642

> <EXACT_MASS>
398.354866094

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
51.341004476348076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.41

> <JCHEM_LOGP>
7.863376110666668

> <ALOGPS_LOGS>
-7.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.412075660595985

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
124.16289999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.84e-05 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0011606
     RDKit          3D
4-alpha-Methyl-5-alpha-cholest-7-en-3-one
 75 78  0  0  0  0  0  0  0  0999 V2000
   -6.2312   -0.0467    3.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1906    0.7600    1.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1894    0.1467    0.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7997    0.6159    1.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7135    1.4163    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3645    1.3180   -0.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9610   -0.0700   -1.0154 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9459   -0.7062   -2.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6290   -0.2502   -1.5831 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3115    0.4768   -2.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2229    0.3969   -2.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6173   -0.4149   -1.7938 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9415   -0.1587   -1.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8823    0.5233   -1.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2299    0.7729   -1.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5707   -0.3789   -0.3476 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9632   -0.2312    0.1576 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8152   -1.2977   -0.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0731   -0.4728    1.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8737    0.1832    2.2733 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2095   -1.4946    2.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8051   -1.5066    1.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5201   -0.3855    0.7266 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5324    0.9589    1.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1973   -0.6997    0.1149 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0595   -0.4383    1.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2313   -0.8651    0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4307    0.0303   -0.7584 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1467    1.4691   -0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2536   -0.5139    3.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9709   -0.8696    3.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5757    0.6124    3.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4594    1.8224    2.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1121   -0.1631    1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5039    0.8523    0.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6810   -0.7328    0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0534    0.9444    2.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7092   -0.4695    1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5582    1.2259   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8233    2.4959    0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6522    1.7321    0.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3568    2.0278   -1.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0376   -0.6970   -0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4492   -1.5216   -2.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7979   -1.1734   -1.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2979    0.0295   -2.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5482   -1.3492   -1.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838   -0.0369   -3.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5965    1.5232   -2.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.1201   -3.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6665    1.3993   -3.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372   -1.4952   -2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6566    0.8993   -2.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0066    0.7618   -2.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2745    1.7467   -0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4218   -1.3127   -0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3840    0.7494   -0.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613   -0.8679   -1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1706   -2.0691   -1.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4496   -1.8453    0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2732   -1.3655    3.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6324   -2.5268    2.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298   -2.4507    1.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1362   -1.3417    2.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5431    1.4364    1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7364    1.6408    1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3341    0.8368    2.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1821   -1.8272   -0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205   -1.1268    1.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0563    0.5732    1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697   -0.7645    1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0838   -1.9060    0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9540    1.6720   -0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3189    1.7729    0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6616    2.1406   -1.1544 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  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
 28  9  1  0
 28 12  1  0
 25 13  1  0
 23 16  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  1
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  6
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  6
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  6
 17 57  1  1
 18 58  1  0
 18 59  1  0
 18 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 24 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  6
 26 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  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      19.584 -17.916   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      23.579 -15.599   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.910 -17.149   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.579 -17.149   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.584 -19.450   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.236 -17.916   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      24.905 -14.832   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.231 -12.515   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      27.557 -13.298   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.236 -14.832   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.258 -20.216   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.905 -13.298   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.258 -17.149   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.910 -15.599   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.231 -17.149   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.910 -20.216   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.236 -19.450   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      26.231 -15.599   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      28.883 -12.515   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.916 -19.450   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.916 -17.916   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.584 -16.366   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      23.579 -14.065   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      30.225 -13.298   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      15.574 -20.232   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      18.258 -21.766   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      23.579 -12.515   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      31.552 -12.515   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      30.225 -14.832   0.000  0.00  0.00           C+0
HETATM   30  H   UNK     0      19.600 -21.047   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0      24.905 -16.318   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0      20.910 -18.698   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      23.579 -18.698   0.000  0.00  0.00           H+0
CONECT    1    3    5   13   22                                             
CONECT    2   10    7   23    4                                             
CONECT    3    1    6   14   32                                             
CONECT    4    2    6   15   33                                             
CONECT    5    1   11   16   30                                             
CONECT    6    3    4   17                                                  
CONECT    7    2   12   31   18                                             
CONECT    8   12    9                                                       
CONECT    9    8   19                                                       
CONECT   10    2   14                                                       
CONECT   11    5   26   20                                                  
CONECT   12    7    8   27                                                  
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   28   29                                                  
CONECT   25   20                                                            
CONECT   26   11                                                            
CONECT   27   12                                                            
CONECT   28   24                                                            
CONECT   29   24                                                            
CONECT   30    5                                                            
CONECT   31    7                                                            
CONECT   32    3                                                            
CONECT   33    4                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0011606
HETATM    1  C1  UNL     1      -6.231  -0.047   3.162  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.191   0.760   1.892  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.189   0.147   0.924  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.800   0.616   1.289  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.713   1.416   0.002  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.364   1.318  -0.643  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.961  -0.070  -1.015  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.946  -0.706  -2.007  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.629  -0.250  -1.583  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.311   0.477  -2.856  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.223   0.397  -2.959  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.617  -0.415  -1.794  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.941  -0.159  -1.230  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.882   0.523  -1.882  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.230   0.773  -1.295  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.571  -0.379  -0.348  1.00  0.00           C  
HETATM   17  C17 UNL     1       5.963  -0.231   0.158  1.00  0.00           C  
HETATM   18  C18 UNL     1       6.815  -1.298  -0.537  1.00  0.00           C  
HETATM   19  C19 UNL     1       6.073  -0.473   1.623  1.00  0.00           C  
HETATM   20  O1  UNL     1       6.874   0.183   2.273  1.00  0.00           O  
HETATM   21  C20 UNL     1       5.210  -1.495   2.226  1.00  0.00           C  
HETATM   22  C21 UNL     1       3.805  -1.507   1.738  1.00  0.00           C  
HETATM   23  C22 UNL     1       3.520  -0.386   0.727  1.00  0.00           C  
HETATM   24  C23 UNL     1       3.532   0.959   1.430  1.00  0.00           C  
HETATM   25  C24 UNL     1       2.197  -0.700   0.115  1.00  0.00           C  
HETATM   26  C25 UNL     1       1.059  -0.438   1.083  1.00  0.00           C  
HETATM   27  C26 UNL     1      -0.231  -0.865   0.435  1.00  0.00           C  
HETATM   28  C27 UNL     1      -0.431   0.030  -0.758  1.00  0.00           C  
HETATM   29  C28 UNL     1      -0.147   1.469  -0.470  1.00  0.00           C  
HETATM   30  H1  UNL     1      -5.254  -0.514   3.410  1.00  0.00           H  
HETATM   31  H2  UNL     1      -6.971  -0.870   3.109  1.00  0.00           H  
HETATM   32  H3  UNL     1      -6.576   0.612   3.998  1.00  0.00           H  
HETATM   33  H4  UNL     1      -6.459   1.822   2.050  1.00  0.00           H  
HETATM   34  H5  UNL     1      -8.112  -0.163   1.470  1.00  0.00           H  
HETATM   35  H6  UNL     1      -7.504   0.852   0.138  1.00  0.00           H  
HETATM   36  H7  UNL     1      -6.681  -0.733   0.458  1.00  0.00           H  
HETATM   37  H8  UNL     1      -4.053   0.944   2.022  1.00  0.00           H  
HETATM   38  H9  UNL     1      -4.709  -0.469   1.035  1.00  0.00           H  
HETATM   39  H10 UNL     1      -5.558   1.226  -0.667  1.00  0.00           H  
HETATM   40  H11 UNL     1      -4.823   2.496   0.324  1.00  0.00           H  
HETATM   41  H12 UNL     1      -2.652   1.732   0.102  1.00  0.00           H  
HETATM   42  H13 UNL     1      -3.357   2.028  -1.496  1.00  0.00           H  
HETATM   43  H14 UNL     1      -3.038  -0.697  -0.100  1.00  0.00           H  
HETATM   44  H15 UNL     1      -3.449  -1.522  -2.576  1.00  0.00           H  
HETATM   45  H16 UNL     1      -4.798  -1.173  -1.475  1.00  0.00           H  
HETATM   46  H17 UNL     1      -4.298   0.030  -2.749  1.00  0.00           H  
HETATM   47  H18 UNL     1      -1.548  -1.349  -1.864  1.00  0.00           H  
HETATM   48  H19 UNL     1      -1.784  -0.037  -3.708  1.00  0.00           H  
HETATM   49  H20 UNL     1      -1.596   1.523  -2.870  1.00  0.00           H  
HETATM   50  H21 UNL     1       0.459  -0.120  -3.923  1.00  0.00           H  
HETATM   51  H22 UNL     1       0.666   1.399  -3.015  1.00  0.00           H  
HETATM   52  H23 UNL     1       0.437  -1.495  -2.038  1.00  0.00           H  
HETATM   53  H24 UNL     1       2.657   0.899  -2.854  1.00  0.00           H  
HETATM   54  H25 UNL     1       5.007   0.762  -2.084  1.00  0.00           H  
HETATM   55  H26 UNL     1       4.275   1.747  -0.792  1.00  0.00           H  
HETATM   56  H27 UNL     1       4.422  -1.313  -0.947  1.00  0.00           H  
HETATM   57  H28 UNL     1       6.384   0.749  -0.102  1.00  0.00           H  
HETATM   58  H29 UNL     1       7.461  -0.868  -1.315  1.00  0.00           H  
HETATM   59  H30 UNL     1       6.171  -2.069  -1.018  1.00  0.00           H  
HETATM   60  H31 UNL     1       7.450  -1.845   0.188  1.00  0.00           H  
HETATM   61  H32 UNL     1       5.273  -1.365   3.340  1.00  0.00           H  
HETATM   62  H33 UNL     1       5.632  -2.527   2.050  1.00  0.00           H  
HETATM   63  H34 UNL     1       3.530  -2.451   1.208  1.00  0.00           H  
HETATM   64  H35 UNL     1       3.136  -1.342   2.610  1.00  0.00           H  
HETATM   65  H36 UNL     1       4.543   1.436   1.327  1.00  0.00           H  
HETATM   66  H37 UNL     1       2.736   1.641   1.041  1.00  0.00           H  
HETATM   67  H38 UNL     1       3.334   0.837   2.514  1.00  0.00           H  
HETATM   68  H39 UNL     1       2.182  -1.827  -0.014  1.00  0.00           H  
HETATM   69  H40 UNL     1       1.220  -1.127   1.945  1.00  0.00           H  
HETATM   70  H41 UNL     1       1.056   0.573   1.485  1.00  0.00           H  
HETATM   71  H42 UNL     1      -1.070  -0.764   1.148  1.00  0.00           H  
HETATM   72  H43 UNL     1      -0.084  -1.906   0.077  1.00  0.00           H  
HETATM   73  H44 UNL     1       0.954   1.672  -0.637  1.00  0.00           H  
HETATM   74  H45 UNL     1      -0.319   1.773   0.582  1.00  0.00           H  
HETATM   75  H46 UNL     1      -0.662   2.141  -1.154  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    4   33
CONECT    3   34   35   36
CONECT    4    5   37   38
CONECT    5    6   39   40
CONECT    6    7   41   42
CONECT    7    8    9   43
CONECT    8   44   45   46
CONECT    9   10   28   47
CONECT   10   11   48   49
CONECT   11   12   50   51
CONECT   12   13   28   52
CONECT   13   14   14   25
CONECT   14   15   53
CONECT   15   16   54   55
CONECT   16   17   23   56
CONECT   17   18   19   57
CONECT   18   58   59   60
CONECT   19   20   20   21
CONECT   21   22   61   62
CONECT   22   23   63   64
CONECT   23   24   25
CONECT   24   65   66   67
CONECT   25   26   68
CONECT   26   27   69   70
CONECT   27   28   71   72
CONECT   28   29
CONECT   29   73   74   75
END

HMDB0011606
     RDKit          3D
4-alpha-Methyl-5-alpha-cholest-7-en-3-one
 75 78  0  0  0  0  0  0  0  0999 V2000
   -6.2312   -0.0467    3.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1906    0.7600    1.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1894    0.1467    0.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7997    0.6159    1.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7135    1.4163    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3645    1.3180   -0.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9610   -0.0700   -1.0154 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9459   -0.7062   -2.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6290   -0.2502   -1.5831 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3115    0.4768   -2.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2229    0.3969   -2.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6173   -0.4149   -1.7938 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9415   -0.1587   -1.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8823    0.5233   -1.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2299    0.7729   -1.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5707   -0.3789   -0.3476 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9632   -0.2312    0.1576 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8152   -1.2977   -0.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0731   -0.4728    1.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8737    0.1832    2.2733 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2095   -1.4946    2.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8051   -1.5066    1.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5201   -0.3855    0.7266 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5324    0.9589    1.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1973   -0.6997    0.1149 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0595   -0.4383    1.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2313   -0.8651    0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4307    0.0303   -0.7584 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1467    1.4691   -0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2536   -0.5139    3.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9709   -0.8696    3.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5757    0.6124    3.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4594    1.8224    2.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1121   -0.1631    1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5039    0.8523    0.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6810   -0.7328    0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0534    0.9444    2.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7092   -0.4695    1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5582    1.2259   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8233    2.4959    0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6522    1.7321    0.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3568    2.0278   -1.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0376   -0.6970   -0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4492   -1.5216   -2.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7979   -1.1734   -1.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2979    0.0295   -2.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5482   -1.3492   -1.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838   -0.0369   -3.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5965    1.5232   -2.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.1201   -3.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6665    1.3993   -3.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372   -1.4952   -2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6566    0.8993   -2.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0066    0.7618   -2.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2745    1.7467   -0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4218   -1.3127   -0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3840    0.7494   -0.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613   -0.8679   -1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1706   -2.0691   -1.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4496   -1.8453    0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2732   -1.3655    3.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6324   -2.5268    2.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298   -2.4507    1.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1362   -1.3417    2.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5431    1.4364    1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7364    1.6408    1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3341    0.8368    2.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1821   -1.8272   -0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205   -1.1268    1.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0563    0.5732    1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697   -0.7645    1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0838   -1.9060    0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9540    1.6720   -0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3189    1.7729    0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6616    2.1406   -1.1544 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  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
 28  9  1  0
 28 12  1  0
 25 13  1  0
 23 16  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  1
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  6
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  6
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  6
 17 57  1  1
 18 58  1  0
 18 59  1  0
 18 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 24 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  6
 26 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(4alpha,5alpha)-4-Methylcholest-7-en-3-one	ChEBI
4alpha-Methyl-5alpha-cholest-7-en-3-one	ChEBI
(4a,5a)-4-Methylcholest-7-en-3-one	Generator
(4Α,5α)-4-methylcholest-7-en-3-one	Generator
4a-Methyl-5a-cholest-7-en-3-one	Generator
4Α-methyl-5α-cholest-7-en-3-one	Generator
4-a-Methyl-5-a-cholest-7-en-3-one	Generator
4-Α-methyl-5-α-cholest-7-en-3-one	Generator

Chemical Formula

C₂₈H₄₆O

Average Molecular Weight

398.6642

Monoisotopic Molecular Weight

398.354866094

IUPAC Name

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

Traditional Name

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

CAS Registry Number

2789-43-7

SMILES

[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])[C@H](C)C(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C

InChI Identifier

InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h10,18-20,22-25H,7-9,11-17H2,1-6H3/t19-,20+,22-,23+,24+,25+,27-,28+/m1/s1

InChI Key

OWKGVPXWOHLTSL-LIUJFMQASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cholestane steroids

Direct Parent

Cholesterols and derivatives

Alternative Parents

Substituents

Cholesterol-skeleton
3-oxo-5-alpha-steroid
Oxosteroid
3-oxosteroid
3-oxo-delta-7-steroid
Delta-7-steroid
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

3-oxo Delta(7)-steroid (CHEBI:16495 )
Cholesterol and derivatives (C04453 )
Cholesterol and derivatives (LMST01010208 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0011606)
Membrane (HMDB: HMDB0011606)

Source

Exogenous

Exogenous (HMDB: HMDB0011606)

Food

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)

Endogenous

Endogenous (HMDB: HMDB0011606)

Process

Not Available

Role

Not Available

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	2.8e-05 g/L	ALOGPS
logP	7.41	ALOGPS
logP	7.86	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	124.16 m³·mol⁻¹	ChemAxon
Polarizability	51.34 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	198.884	31661259
DarkChem	[M-H]-	198.966	31661259
DeepCCS	[M-2H]-	246.463	30932474
DeepCCS	[M+Na]+	220.58	30932474
AllCCS	[M+H]+	205.7	32859911
AllCCS	[M+H-H2O]+	203.6	32859911
AllCCS	[M+NH4]+	207.6	32859911
AllCCS	[M+Na]+	208.2	32859911
AllCCS	[M-H]-	206.1	32859911
AllCCS	[M+Na-2H]-	207.9	32859911
AllCCS	[M+HCOO]-	210.1	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.	9.65 minutes	32390414
Predicted by Siyang on May 30, 2022	29.4542 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.01 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3858.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	960.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	356.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	427.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	728.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1304.0 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	1247.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	105.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2345.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	774.5 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	2398.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	805.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	661.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	445.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	810.2 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	8.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-alpha-Methyl-5-alpha-cholest-7-en-3-one	[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])[C@H](C)C(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C	3077.8	Standard polar	33892256
4-alpha-Methyl-5-alpha-cholest-7-en-3-one	[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])[C@H](C)C(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C	3246.7	Standard non polar	33892256
4-alpha-Methyl-5-alpha-cholest-7-en-3-one	[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])[C@H](C)C(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C	3267.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-alpha-Methyl-5-alpha-cholest-7-en-3-one,1TMS,isomer #1	CC1=C(O[Si](C)(C)C)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@H](C)CCCC(C)C)C3=CC[C@@H]12	3297.3	Semi standard non polar	33892256
4-alpha-Methyl-5-alpha-cholest-7-en-3-one,1TMS,isomer #1	CC1=C(O[Si](C)(C)C)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@H](C)CCCC(C)C)C3=CC[C@@H]12	3192.6	Standard non polar	33892256
4-alpha-Methyl-5-alpha-cholest-7-en-3-one,1TMS,isomer #1	CC1=C(O[Si](C)(C)C)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@H](C)CCCC(C)C)C3=CC[C@@H]12	3424.0	Standard polar	33892256
4-alpha-Methyl-5-alpha-cholest-7-en-3-one,1TMS,isomer #2	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)C(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	3199.9	Semi standard non polar	33892256
4-alpha-Methyl-5-alpha-cholest-7-en-3-one,1TMS,isomer #2	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)C(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	3123.7	Standard non polar	33892256
4-alpha-Methyl-5-alpha-cholest-7-en-3-one,1TMS,isomer #2	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)C(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	3419.6	Standard polar	33892256
4-alpha-Methyl-5-alpha-cholest-7-en-3-one,1TBDMS,isomer #1	CC1=C(O[Si](C)(C)C(C)(C)C)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@H](C)CCCC(C)C)C3=CC[C@@H]12	3515.4	Semi standard non polar	33892256
4-alpha-Methyl-5-alpha-cholest-7-en-3-one,1TBDMS,isomer #1	CC1=C(O[Si](C)(C)C(C)(C)C)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@H](C)CCCC(C)C)C3=CC[C@@H]12	3408.0	Standard non polar	33892256
4-alpha-Methyl-5-alpha-cholest-7-en-3-one,1TBDMS,isomer #1	CC1=C(O[Si](C)(C)C(C)(C)C)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@H](C)CCCC(C)C)C3=CC[C@@H]12	3546.0	Standard polar	33892256
4-alpha-Methyl-5-alpha-cholest-7-en-3-one,1TBDMS,isomer #2	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)C(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	3457.7	Semi standard non polar	33892256
4-alpha-Methyl-5-alpha-cholest-7-en-3-one,1TBDMS,isomer #2	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)C(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	3276.2	Standard non polar	33892256
4-alpha-Methyl-5-alpha-cholest-7-en-3-one,1TBDMS,isomer #2	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)C(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	3538.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-alpha-Methyl-5-alpha-cholest-7-en-3-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-02nc-1029000000-187950bef8eb469baf6e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-alpha-Methyl-5-alpha-cholest-7-en-3-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-alpha-Methyl-5-alpha-cholest-7-en-3-one 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 - 4-alpha-Methyl-5-alpha-cholest-7-en-3-one 10V, Positive-QTOF	splash10-0002-0009000000-bb2c357db6af6080edc2	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-alpha-Methyl-5-alpha-cholest-7-en-3-one 20V, Positive-QTOF	splash10-0537-3119000000-108e40a11672e5a5bd08	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-alpha-Methyl-5-alpha-cholest-7-en-3-one 40V, Positive-QTOF	splash10-0api-4119000000-3ee20bc53aed6be5b57c	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-alpha-Methyl-5-alpha-cholest-7-en-3-one 10V, Negative-QTOF	splash10-0002-0009000000-28811ec09471134c1388	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-alpha-Methyl-5-alpha-cholest-7-en-3-one 20V, Negative-QTOF	splash10-0002-0009000000-8d59ec43e25c945d61ba	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-alpha-Methyl-5-alpha-cholest-7-en-3-one 40V, Negative-QTOF	splash10-00lr-4009000000-631cee49d3cc35670fcb	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-alpha-Methyl-5-alpha-cholest-7-en-3-one 10V, Positive-QTOF	splash10-000t-0009000000-5d833e3bb2845348969f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-alpha-Methyl-5-alpha-cholest-7-en-3-one 20V, Positive-QTOF	splash10-0api-6359000000-500c398bcef9a91b980b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-alpha-Methyl-5-alpha-cholest-7-en-3-one 40V, Positive-QTOF	splash10-0a4i-9840000000-891b5c21c2070cdfce8e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-alpha-Methyl-5-alpha-cholest-7-en-3-one 10V, Negative-QTOF	splash10-0002-0009000000-0ca06bc1a59e9690d939	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-alpha-Methyl-5-alpha-cholest-7-en-3-one 20V, Negative-QTOF	splash10-0002-0009000000-0ca06bc1a59e9690d939	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-alpha-Methyl-5-alpha-cholest-7-en-3-one 40V, Negative-QTOF	splash10-0002-0009000000-30a4a83a731aa19eb43a	2021-09-24	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

FDB028316

KNApSAcK ID

Not Available

Chemspider ID

389311

KEGG Compound ID

C04453

BioCyc ID

4-ALPHA-METHYL-5-ALPHA-CHOLEST-7-EN-3-ON

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

440345

PDB ID

Not Available

ChEBI ID

16495

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. 3-keto-steroid reductase

General function:: Involved in oxidoreductase activity
Specific function:: Responsible for the reduction of the keto group on the C-3 of sterols.
Gene Name:: HSD17B7
Uniprot ID:: P56937
Molecular weight:: 38205.77

Showing metabocard for 4-alpha-Methyl-5-alpha-cholest-7-en-3-one (HMDB0011606)

MOL for HMDB0011606 (4-alpha-Methyl-5-alpha-cholest-7-en-3-one)

3D MOL for HMDB0011606 (4-alpha-Methyl-5-alpha-cholest-7-en-3-one)

3D SDF for HMDB0011606 (4-alpha-Methyl-5-alpha-cholest-7-en-3-one)

3D-SDF for HMDB0011606 (4-alpha-Methyl-5-alpha-cholest-7-en-3-one)

PDB for HMDB0011606 (4-alpha-Methyl-5-alpha-cholest-7-en-3-one)

3D PDB for HMDB0011606 (4-alpha-Methyl-5-alpha-cholest-7-en-3-one)

SMILES for HMDB0011606 (4-alpha-Methyl-5-alpha-cholest-7-en-3-one)

INCHI for HMDB0011606 (4-alpha-Methyl-5-alpha-cholest-7-en-3-one)

Structure for HMDB0011606 (4-alpha-Methyl-5-alpha-cholest-7-en-3-one)

3D Structure for HMDB0011606 (4-alpha-Methyl-5-alpha-cholest-7-en-3-one)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes