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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

2012-10-30 10:32:48 UTC

Update Date

2022-03-07 03:17:34 UTC

HMDB ID

HMDB0059643

Secondary Accession Numbers

HMDB59643

Metabolite Identification

Common Name

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

Description

3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carbaldehyde belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. Based on a literature review a significant number of articles have been published on 3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carbaldehyde.

Structure

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


  Mrv0541 06301311522D          

 33 36  0  0  0  0            999 V2000
   16.5050   -0.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1515   -0.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0048   -2.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5936   -2.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1725   -4.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1328   -6.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6228   -1.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5640   -5.3714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5360   -3.8945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 28  5  1  1  0  0  0
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 30 18  2  0  0  0  0
 31 26  1  0  0  0  0
 23 32  1  6  0  0  0
 24 33  1  6  0  0  0
M  END

HMDB0059643
     RDKit          3D
3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carbaldehyde
 79 82  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 06301311522D          

 33 36  0  0  0  0            999 V2000
   16.5050   -0.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 16  1  0  0  0  0
 27 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28  5  1  1  0  0  0
 28 17  1  0  0  0  0
 28 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29  6  1  0  0  0  0
 29 18  1  0  0  0  0
 29 25  1  0  0  0  0
 29 26  1  0  0  0  0
 30 18  2  0  0  0  0
 31 26  1  0  0  0  0
 23 32  1  6  0  0  0
 24 33  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0059643

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])C2=CCC2C(C)(C=O)C(O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h10,18-20,22-26,31H,7-9,11-17H2,1-6H3/t20-,22-,23+,24+,25?,26?,27-,28-,29?/m1/s1

> <INCHI_KEY>
HCOOTBJPHHNRCV-NGHOBUOVSA-N

> <FORMULA>
C29H48O2

> <MOLECULAR_WEIGHT>
428.6902

> <EXACT_MASS>
428.36543078

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
54.48196198906136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,11R,14R,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-carbaldehyde

> <ALOGPS_LOGP>
7.02

> <JCHEM_LOGP>
6.888939053666668

> <ALOGPS_LOGS>
-6.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.54217663732149

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9990519388355805

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
130.27799999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.23e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,11R,14R,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-carbaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0059643
     RDKit          3D
3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carbaldehyde
 79 82  0  0  0  0  0  0  0  0999 V2000
    8.4546   -0.0336    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4528    0.8648   -0.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1918    2.0659    0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1239    0.1148   -0.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426   -0.3998    0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2943   -1.1750    0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0865   -0.4750   -0.0986 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3169   -0.2211   -1.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8201   -1.1917    0.1008 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5898   -1.5168    1.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1422   -1.9584    1.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4031   -1.5878    0.2694 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7709   -1.1333    0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -1.5605    1.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0295   -1.1885    1.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4662   -0.4849    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8705   -0.0294    0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3271    0.7466    1.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7115   -1.2899    0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5373   -1.5536    0.8554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2168    0.7182   -1.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6296    2.0318   -0.8616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0606    0.8428   -2.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9413    1.5092   -1.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4281    0.5533   -0.3089 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0585    1.4149    0.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2391   -0.2334   -0.8229 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2108    0.6201   -1.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1801    0.0052   -1.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5310   -0.4161   -0.0881 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3995    0.6574    0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4756    0.0907    1.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4766    0.2945   -0.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3720   -1.0977   -0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8556    1.2415   -1.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1124    2.3177    0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5875    1.8923    1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7574    2.9623   -0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5404    0.8851   -1.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4241   -0.6608   -1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3335    0.5394    1.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3441   -0.8907    1.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4997   -2.1187   -0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -1.6035    1.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0097    0.5560    0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1849   -0.8002   -1.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685   -0.7246   -2.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2574    0.8246   -1.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7145   -2.1497   -0.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2766   -2.3263    1.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6703   -0.6059    2.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4094   -1.5817    2.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1209   -3.0841    1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1755   -2.3820   -0.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2240   -2.2395    1.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1590   -0.6137    2.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6096   -2.1290    1.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4008   -1.2763   -0.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8119    0.5722    2.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4149    0.5156    1.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3470    1.8592    1.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5125   -1.9500   -0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0624    0.2841   -1.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3517    2.6684   -1.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7495   -0.1489   -2.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3664    1.5091   -2.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3682    2.4268   -0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1658    1.8158   -2.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4847    2.2977    0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9722    1.8390    1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4273    0.9020    1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6810   -0.8815   -1.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4572    0.7067   -2.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1740    1.6736   -1.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8538    0.8145   -1.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2021   -0.8558   -2.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1156    0.3244    1.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2174    1.5320    0.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3643    1.0794    1.2139 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
 17 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  1
 30  9  1  0
 30 12  1  0
 27 13  1  0
 25 16  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  1
  8 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  6
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  6
 14 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 18 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 21 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 24 68  1  0
 26 69  1  0
 26 70  1  0
 26 71  1  0
 27 72  1  6
 28 73  1  0
 28 74  1  0
 29 75  1  0
 29 76  1  0
 31 77  1  0
 31 78  1  0
 31 79  1  0
M  END

HEADER    PROTEIN                                 30-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUN-13         0                                  
HETATM    1  C   UNK     0      30.809  -1.213   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      28.283  -0.358   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.276  -3.880   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.508  -5.424   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.989  -7.734   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.915 -12.701   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      27.296  -3.275   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      28.806  -2.973   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      26.803  -4.734   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.949 -10.787   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.689  -7.752   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.769  -8.987   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.606 -11.541   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.662  -6.921   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.633  -9.183   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.004  -6.167   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.976  -8.429   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.935 -12.677   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      29.299  -1.515   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      25.292  -5.036   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      21.967  -9.247   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      24.799  -6.495   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      23.310  -8.493   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.643  -8.461   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      19.282 -10.755   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.615 -10.723   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      23.328  -6.954   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      19.300  -9.215   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.939 -11.509   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      15.421 -12.391   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      15.272 -11.477   0.000  0.00  0.00           O+0
HETATM   32  H   UNK     0      23.453 -10.027   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      19.667  -7.270   0.000  0.00  0.00           H+0
CONECT    1   19                                                            
CONECT    2   19                                                            
CONECT    3   20                                                            
CONECT    4   27                                                            
CONECT    5   28                                                            
CONECT    6   29                                                            
CONECT    7    8    9                                                       
CONECT    8    7   19                                                       
CONECT    9    7   20                                                       
CONECT   10   13   21                                                       
CONECT   11   12   22                                                       
CONECT   12   11   23                                                       
CONECT   13   10   25                                                       
CONECT   14   16   24                                                       
CONECT   15   17   26                                                       
CONECT   16   14   27                                                       
CONECT   17   15   28                                                       
CONECT   18   29   30                                                       
CONECT   19    1    2    8                                                  
CONECT   20    3    9   22                                                  
CONECT   21   10   23   24                                                  
CONECT   22   11   20   27                                                  
CONECT   23   12   21   27   32                                             
CONECT   24   14   21   28   33                                             
CONECT   25   13   28   29                                                  
CONECT   26   15   29   31                                                  
CONECT   27    4   16   22   23                                             
CONECT   28    5   17   24   25                                             
CONECT   29    6   18   25   26                                             
CONECT   30   18                                                            
CONECT   31   26                                                            
CONECT   32   23                                                            
CONECT   33   24                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0059643
HETATM    1  C1  UNL     1       8.455  -0.034   0.103  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.453   0.865  -0.541  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.192   2.066   0.340  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.124   0.115  -0.842  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.543  -0.400   0.408  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.294  -1.175   0.426  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.087  -0.475  -0.099  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.317  -0.221  -1.571  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.820  -1.192   0.101  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.590  -1.517   1.603  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.142  -1.958   1.624  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.403  -1.588   0.269  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.771  -1.133   0.251  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.598  -1.561   1.199  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.030  -1.189   1.319  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.466  -0.485   0.054  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.870  -0.029   0.065  1.00  0.00           C  
HETATM   18  C18 UNL     1      -6.327   0.747   1.246  1.00  0.00           C  
HETATM   19  C19 UNL     1      -6.711  -1.290   0.029  1.00  0.00           C  
HETATM   20  O1  UNL     1      -7.537  -1.554   0.855  1.00  0.00           O  
HETATM   21  C20 UNL     1      -6.217   0.718  -1.184  1.00  0.00           C  
HETATM   22  O2  UNL     1      -6.630   2.032  -0.862  1.00  0.00           O  
HETATM   23  C21 UNL     1      -5.061   0.843  -2.149  1.00  0.00           C  
HETATM   24  C22 UNL     1      -3.941   1.509  -1.379  1.00  0.00           C  
HETATM   25  C23 UNL     1      -3.428   0.553  -0.309  1.00  0.00           C  
HETATM   26  C24 UNL     1      -3.059   1.415   0.872  1.00  0.00           C  
HETATM   27  C25 UNL     1      -2.239  -0.233  -0.823  1.00  0.00           C  
HETATM   28  C26 UNL     1      -1.211   0.620  -1.456  1.00  0.00           C  
HETATM   29  C27 UNL     1       0.180   0.005  -1.449  1.00  0.00           C  
HETATM   30  C28 UNL     1       0.531  -0.416  -0.088  1.00  0.00           C  
HETATM   31  C29 UNL     1       0.399   0.657   0.951  1.00  0.00           C  
HETATM   32  H1  UNL     1       8.476   0.091   1.205  1.00  0.00           H  
HETATM   33  H2  UNL     1       9.477   0.294  -0.247  1.00  0.00           H  
HETATM   34  H3  UNL     1       8.372  -1.098  -0.200  1.00  0.00           H  
HETATM   35  H4  UNL     1       7.856   1.242  -1.502  1.00  0.00           H  
HETATM   36  H5  UNL     1       6.112   2.318   0.400  1.00  0.00           H  
HETATM   37  H6  UNL     1       7.588   1.892   1.381  1.00  0.00           H  
HETATM   38  H7  UNL     1       7.757   2.962  -0.021  1.00  0.00           H  
HETATM   39  H8  UNL     1       5.540   0.885  -1.380  1.00  0.00           H  
HETATM   40  H9  UNL     1       6.424  -0.661  -1.571  1.00  0.00           H  
HETATM   41  H10 UNL     1       5.333   0.539   1.053  1.00  0.00           H  
HETATM   42  H11 UNL     1       6.344  -0.891   1.058  1.00  0.00           H  
HETATM   43  H12 UNL     1       4.500  -2.119  -0.188  1.00  0.00           H  
HETATM   44  H13 UNL     1       4.129  -1.604   1.449  1.00  0.00           H  
HETATM   45  H14 UNL     1       3.010   0.556   0.353  1.00  0.00           H  
HETATM   46  H15 UNL     1       4.185  -0.800  -1.981  1.00  0.00           H  
HETATM   47  H16 UNL     1       2.468  -0.725  -2.160  1.00  0.00           H  
HETATM   48  H17 UNL     1       3.257   0.825  -1.879  1.00  0.00           H  
HETATM   49  H18 UNL     1       1.715  -2.150  -0.425  1.00  0.00           H  
HETATM   50  H19 UNL     1       2.277  -2.326   1.920  1.00  0.00           H  
HETATM   51  H20 UNL     1       1.670  -0.606   2.212  1.00  0.00           H  
HETATM   52  H21 UNL     1      -0.409  -1.582   2.480  1.00  0.00           H  
HETATM   53  H22 UNL     1       0.121  -3.084   1.703  1.00  0.00           H  
HETATM   54  H23 UNL     1      -0.175  -2.382  -0.475  1.00  0.00           H  
HETATM   55  H24 UNL     1      -2.224  -2.239   1.954  1.00  0.00           H  
HETATM   56  H25 UNL     1      -4.159  -0.614   2.231  1.00  0.00           H  
HETATM   57  H26 UNL     1      -4.610  -2.129   1.410  1.00  0.00           H  
HETATM   58  H27 UNL     1      -4.401  -1.276  -0.753  1.00  0.00           H  
HETATM   59  H28 UNL     1      -5.812   0.572   2.186  1.00  0.00           H  
HETATM   60  H29 UNL     1      -7.415   0.516   1.452  1.00  0.00           H  
HETATM   61  H30 UNL     1      -6.347   1.859   1.057  1.00  0.00           H  
HETATM   62  H31 UNL     1      -6.513  -1.950  -0.811  1.00  0.00           H  
HETATM   63  H32 UNL     1      -7.062   0.284  -1.756  1.00  0.00           H  
HETATM   64  H33 UNL     1      -6.352   2.668  -1.567  1.00  0.00           H  
HETATM   65  H34 UNL     1      -4.750  -0.149  -2.500  1.00  0.00           H  
HETATM   66  H35 UNL     1      -5.366   1.509  -2.961  1.00  0.00           H  
HETATM   67  H36 UNL     1      -4.368   2.427  -0.921  1.00  0.00           H  
HETATM   68  H37 UNL     1      -3.166   1.816  -2.084  1.00  0.00           H  
HETATM   69  H38 UNL     1      -2.485   2.298   0.504  1.00  0.00           H  
HETATM   70  H39 UNL     1      -3.972   1.839   1.331  1.00  0.00           H  
HETATM   71  H40 UNL     1      -2.427   0.902   1.604  1.00  0.00           H  
HETATM   72  H41 UNL     1      -2.681  -0.882  -1.649  1.00  0.00           H  
HETATM   73  H42 UNL     1      -1.457   0.707  -2.561  1.00  0.00           H  
HETATM   74  H43 UNL     1      -1.174   1.674  -1.126  1.00  0.00           H  
HETATM   75  H44 UNL     1       0.854   0.814  -1.796  1.00  0.00           H  
HETATM   76  H45 UNL     1       0.202  -0.856  -2.143  1.00  0.00           H  
HETATM   77  H46 UNL     1      -0.116   0.324   1.885  1.00  0.00           H  
HETATM   78  H47 UNL     1      -0.217   1.532   0.613  1.00  0.00           H  
HETATM   79  H48 UNL     1       1.364   1.079   1.214  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    4   35
CONECT    3   36   37   38
CONECT    4    5   39   40
CONECT    5    6   41   42
CONECT    6    7   43   44
CONECT    7    8    9   45
CONECT    8   46   47   48
CONECT    9   10   30   49
CONECT   10   11   50   51
CONECT   11   12   52   53
CONECT   12   13   30   54
CONECT   13   14   14   27
CONECT   14   15   55
CONECT   15   16   56   57
CONECT   16   17   25   58
CONECT   17   18   19   21
CONECT   18   59   60   61
CONECT   19   20   20   62
CONECT   21   22   23   63
CONECT   22   64
CONECT   23   24   65   66
CONECT   24   25   67   68
CONECT   25   26   27
CONECT   26   69   70   71
CONECT   27   28   72
CONECT   28   29   73   74
CONECT   29   30   75   76
CONECT   30   31
CONECT   31   77   78   79
END

HMDB0059643
     RDKit          3D
3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carbaldehyde
 79 82  0  0  0  0  0  0  0  0999 V2000
    8.4546   -0.0336    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4528    0.8648   -0.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1918    2.0659    0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1239    0.1148   -0.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426   -0.3998    0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2943   -1.1750    0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0865   -0.4750   -0.0986 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3169   -0.2211   -1.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8201   -1.1917    0.1008 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5898   -1.5168    1.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1422   -1.9584    1.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4031   -1.5878    0.2694 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7709   -1.1333    0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -1.5605    1.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0295   -1.1885    1.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4662   -0.4849    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8705   -0.0294    0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3271    0.7466    1.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7115   -1.2899    0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5373   -1.5536    0.8554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2168    0.7182   -1.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6296    2.0318   -0.8616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0606    0.8428   -2.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9413    1.5092   -1.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4281    0.5533   -0.3089 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0585    1.4149    0.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2391   -0.2334   -0.8229 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2108    0.6201   -1.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1801    0.0052   -1.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5310   -0.4161   -0.0881 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3995    0.6574    0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4756    0.0907    1.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4766    0.2945   -0.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3720   -1.0977   -0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8556    1.2415   -1.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1124    2.3177    0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5875    1.8923    1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7574    2.9623   -0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5404    0.8851   -1.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4241   -0.6608   -1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3335    0.5394    1.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3441   -0.8907    1.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4997   -2.1187   -0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -1.6035    1.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0097    0.5560    0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1849   -0.8002   -1.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685   -0.7246   -2.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2574    0.8246   -1.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7145   -2.1497   -0.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2766   -2.3263    1.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6703   -0.6059    2.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4094   -1.5817    2.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1209   -3.0841    1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1755   -2.3820   -0.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2240   -2.2395    1.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1590   -0.6137    2.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6096   -2.1290    1.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4008   -1.2763   -0.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8119    0.5722    2.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4149    0.5156    1.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3470    1.8592    1.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5125   -1.9500   -0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0624    0.2841   -1.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3517    2.6684   -1.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7495   -0.1489   -2.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3664    1.5091   -2.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3682    2.4268   -0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1658    1.8158   -2.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4847    2.2977    0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9722    1.8390    1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4273    0.9020    1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6810   -0.8815   -1.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4572    0.7067   -2.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1740    1.6736   -1.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8538    0.8145   -1.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2021   -0.8558   -2.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1156    0.3244    1.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2174    1.5320    0.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3643    1.0794    1.2139 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
 17 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  1
 30  9  1  0
 30 12  1  0
 27 13  1  0
 25 16  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  1
  8 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  6
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  6
 14 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 18 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 21 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 24 68  1  0
 26 69  1  0
 26 70  1  0
 26 71  1  0
 27 72  1  6
 28 73  1  0
 28 74  1  0
 29 75  1  0
 29 76  1  0
 31 77  1  0
 31 78  1  0
 31 79  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-carbaldehyde	Generator
3-Β-hydroxy-4-β-methyl-5-α-cholest-7-ene-4-α-carbaldehyde	Generator

Chemical Formula

C₂₉H₄₈O₂

Average Molecular Weight

428.6902

Monoisotopic Molecular Weight

428.36543078

IUPAC Name

(1R,2R,11R,14R,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-carbaldehyde

Traditional Name

(1R,2R,11R,14R,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-carbaldehyde

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])C2=CCC2C(C)(C=O)C(O)CC[C@]12C

InChI Identifier

InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h10,18-20,22-26,31H,7-9,11-17H2,1-6H3/t20-,22-,23+,24+,25?,26?,27-,28-,29?/m1/s1

InChI Key

HCOOTBJPHHNRCV-NGHOBUOVSA-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
Diterpenoid
3-hydroxy-delta-7-steroid
3-hydroxysteroid
Hydroxysteroid
Delta-7-steroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Aldehyde
Alcohol
Organic oxide
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0059643)

Source

Exogenous

Exogenous (HMDB: HMDB0059643)

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	8.2e-05 g/L	ALOGPS
logP	7.02	ALOGPS
logP	6.89	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	14.54	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	130.28 m³·mol⁻¹	ChemAxon
Polarizability	54.48 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	201.985	31661259
DarkChem	[M-H]-	195.974	31661259
DeepCCS	[M-2H]-	242.193	30932474
DeepCCS	[M+Na]+	218.511	30932474
AllCCS	[M+H]+	211.1	32859911
AllCCS	[M+H-H2O]+	209.2	32859911
AllCCS	[M+NH4]+	212.8	32859911
AllCCS	[M+Na]+	213.3	32859911
AllCCS	[M-H]-	208.1	32859911
AllCCS	[M+Na-2H]-	210.3	32859911
AllCCS	[M+HCOO]-	212.9	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.	9.67 minutes	32390414
Predicted by Siyang on May 30, 2022	27.0809 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.29 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3826.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	792.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	322.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	305.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	730.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1224.2 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	1209.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	107.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2121.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	747.0 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	2350.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	795.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	632.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	358.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	694.0 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
3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carbaldehyde	[H][C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])C2=CCC2C(C)(C=O)C(O)CC[C@]12C	3067.5	Standard polar	33892256
3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carbaldehyde	[H][C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])C2=CCC2C(C)(C=O)C(O)CC[C@]12C	3446.8	Standard non polar	33892256
3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carbaldehyde	[H][C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])C2=CCC2C(C)(C=O)C(O)CC[C@]12C	3542.0	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-carbaldehyde,1TMS,isomer #1	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CCC4C(C)(C=O)C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3486.1	Semi standard non polar	33892256
3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carbaldehyde,1TBDMS,isomer #1	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CCC4C(C)(C=O)C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3699.4	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-carbaldehyde GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dj-2019400000-b0f1643ad8b0645e7bd9	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carbaldehyde GC-MS (1 TMS) - 70eV, Positive	splash10-0079-3001900000-920649517250910d47fb	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-carbaldehyde GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carbaldehyde 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-carbaldehyde 10V, Positive-QTOF	splash10-03fr-0002900000-322123e6c3a2570660bd	2017-10-06	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-carbaldehyde 20V, Positive-QTOF	splash10-08i9-7249800000-dcb8638034217b2e9dc5	2017-10-06	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-carbaldehyde 40V, Positive-QTOF	splash10-0bti-5229100000-415a7cd1848004b1e557	2017-10-06	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-carbaldehyde 10V, Negative-QTOF	splash10-004i-0001900000-732e1ae6358556060196	2017-10-06	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-carbaldehyde 20V, Negative-QTOF	splash10-004i-0002900000-e3b1b515f6458430a361	2017-10-06	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-carbaldehyde 40V, Negative-QTOF	splash10-01qa-1009200000-e8b5853411bed78bd033	2017-10-06	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-carbaldehyde 10V, Negative-QTOF	splash10-004i-0000900000-08c8d00e3f1ae63a05c9	2021-09-23	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-carbaldehyde 20V, Negative-QTOF	splash10-004i-0000900000-08c8d00e3f1ae63a05c9	2021-09-23	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-carbaldehyde 40V, Negative-QTOF	splash10-004i-0003900000-e21415bd42c6b861b42d	2021-09-23	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-carbaldehyde 10V, Positive-QTOF	splash10-004i-0004900000-908eb92ea5ae880bfa28	2021-09-24	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-carbaldehyde 20V, Positive-QTOF	splash10-08j0-4319300000-afff51909ed1b66a04ae	2021-09-24	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-carbaldehyde 40V, Positive-QTOF	splash10-0002-9123000000-c1e949e718a6d0104e1b	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131769780

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

4-beta-Hydroxymethyl-4-alpha-methyl-5-alpha-cholest-7-en-3-beta-ol + NAD(P)H + Oxygen → 3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carbaldehyde + NAD(P)(+) + Water	details
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

Showing metabocard for 3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carbaldehyde (HMDB0059643)

MOL for HMDB0059643 (3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carbaldehyde)

3D MOL for HMDB0059643 (3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carbaldehyde)

3D SDF for HMDB0059643 (3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carbaldehyde)

3D-SDF for HMDB0059643 (3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carbaldehyde)

PDB for HMDB0059643 (3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carbaldehyde)

3D PDB for HMDB0059643 (3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carbaldehyde)

SMILES for HMDB0059643 (3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carbaldehyde)

INCHI for HMDB0059643 (3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carbaldehyde)

Structure for HMDB0059643 (3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carbaldehyde)

3D Structure for HMDB0059643 (3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carbaldehyde)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions