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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 08:01:37 UTC

Update Date

2021-09-24 08:01:37 UTC

HMDB ID

HMDB0304207

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4beta-hydroxymethyl-4alpha-methyl-5alpha-cholest-7-en-3beta-ol

Description

4beta-hydroxymethyl-4alpha-methyl-5alpha-cholest-7-en-3beta-ol, also known as 4a-methyl-4b-hydroxymethyl-5a-cholest-7-en-3b-ol, belongs to cholesterols and derivatives class of compounds. Those are compounds containing a 3-hydroxylated cholestane core. Thus, 4beta-hydroxymethyl-4alpha-methyl-5alpha-cholest-7-en-3beta-ol is considered to be a sterol lipid molecule. 4beta-hydroxymethyl-4alpha-methyl-5alpha-cholest-7-en-3beta-ol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 4beta-hydroxymethyl-4alpha-methyl-5alpha-cholest-7-en-3beta-ol can be found in a number of food items such as broad bean, summer savory, hyssop, and alpine sweetvetch, which makes 4beta-hydroxymethyl-4alpha-methyl-5alpha-cholest-7-en-3beta-ol a potential biomarker for the consumption of these food products. 4beta-hydroxymethyl-4alpha-methyl-5alpha-cholest-7-en-3beta-ol may be a unique S.cerevisiae (yeast) metabolite.

Structure

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


  Mrv0541 02241222482D          

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M  END

HMDB0304207
     RDKit          3D
4beta-hydroxymethyl-4alpha-methyl-5alpha-cholest-7-en-3beta-ol
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M  END


  Mrv0541 02241222482D          

 35 38  0  0  1  0            999 V2000
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   -2.4173   -1.0210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1318   -1.4335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0878   -2.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7029   -1.4335    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4008   -2.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -2.4147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0  0  0  0
 17 28  1  0  0  0  0
 17  8  1  0  0  0  0
 15 16  1  0  0  0  0
 16  9  1  0  0  0  0
 13  7  1  0  0  0  0
 13  6  1  0  0  0  0
 15 13  1  0  0  0  0
 15  5  2  0  0  0  0
  6  3  1  0  0  0  0
  6 11  1  1  0  0  0
  6  1  1  0  0  0  0
 28 10  1  0  0  0  0
  7  8  1  0  0  0  0
 10  9  1  0  0  0  0
  4  5  1  0  0  0  0
  3 33  1  0  0  0  0
  3  4  1  0  0  0  0
  2  1  1  0  0  0  0
 33 30  1  0  0  0  0
 30  2  1  0  0  0  0
  3 12  1  6  0  0  0
 13 14  1  6  0  0  0
 16 19  1  6  0  0  0
 17 18  1  1  0  0  0
 20 21  1  0  0  0  0
 20 27  1  0  0  0  0
 26 21  1  0  0  0  0
 28 26  1  0  0  0  0
 22 27  1  0  0  0  0
 24 22  1  0  0  0  0
 22 23  1  0  0  0  0
 26 25  1  6  0  0  0
 28 29  1  6  0  0  0
 30 31  1  1  0  0  0
 33 32  1  6  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304207

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C29H50O2/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/h10,19-20,22-26,30-31H,7-9,11-18H2,1-6H3/t20-,22-,23+,24+,25-,26+,27-,28-,29-/m1/s1

> <INCHI_KEY>
DWEXIFLNCXYYAA-QQHSWTODSA-N

> <FORMULA>
C29H50O2

> <MOLECULAR_WEIGHT>
430.7061

> <EXACT_MASS>
430.381080844

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
55.315015376851505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.95

> <JCHEM_LOGP>
6.575091550333333

> <ALOGPS_LOGS>
-6.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.269797004126513

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.485407023897363

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7856804209908823

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
131.26089999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.90e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304207
     RDKit          3D
4beta-hydroxymethyl-4alpha-methyl-5alpha-cholest-7-en-3beta-ol
 81 84  0  0  0  0  0  0  0  0999 V2000
    7.5013    2.5206    0.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2361    1.3182   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3301    0.2995    0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9218    0.6402    0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7479   -0.5425   -0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5007   -1.3373   -0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2809   -0.4611   -0.4366 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2341    0.0850   -1.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0196   -1.2436   -0.1744 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0603   -1.8202    1.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6691   -1.6503    1.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1237   -1.5219    0.5915 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4469   -0.9075    0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330   -0.3554    1.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2733    0.2549    1.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1080   -0.2588    0.7050 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4953    0.2160    0.8088 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1685   -0.6683    1.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6779    1.6244    1.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1846    1.7973    2.6419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3746    0.0473   -0.3946 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3166    1.0852   -0.4362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6217    0.0897   -1.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3473   -0.6604   -1.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4073   -0.1264   -0.6167 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0750    1.2854   -0.9966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1925   -1.0104   -0.6044 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2623   -0.9549   -1.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0744   -0.3343   -1.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7420   -0.5329   -0.2075 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8429    0.7822    0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095    2.2486    1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5331    2.8576    0.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7960    3.3195    0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1776    1.6871   -1.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0749   -0.4442    0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3141    0.7890    0.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3918   -0.2370   -0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1158    1.4087    0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0032    0.3087    1.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8484   -0.1555   -1.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6633   -1.1864   -0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4776   -2.1588   -1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6053   -1.7349    0.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4044    0.3915    0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0933   -0.6723   -2.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138    0.8478   -1.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1529    0.6553   -2.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9942   -2.1215   -0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3772   -2.8767    1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7472   -1.2236    1.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3882   -2.6178    2.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5994   -0.8602    2.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1075   -2.4784    0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3532   -0.3155    2.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7271    0.0405    2.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0937    1.3705    1.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1366   -1.3884    0.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2716   -0.4645    1.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8336   -0.3151    2.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9446   -1.7184    1.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7814    1.8583    1.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2157    2.4059    0.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1004    2.7525    2.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9644   -0.8934   -0.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0765    0.9466    0.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2726   -0.4333   -2.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5070    1.1034   -2.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9016   -0.6111   -2.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5229   -1.7332   -1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4737    1.8095   -0.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4857    1.2823   -1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9267    1.9296   -1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6117   -2.0654   -0.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0631   -1.9914   -2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7023   -0.4326   -2.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0488    0.7765   -1.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7418   -0.7407   -2.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6949    0.7680    1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0578    1.5733   -0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1034    1.0801    1.0371 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  1
 17 19  1  0
 19 20  1  0
 17 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  6
 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  1
 18 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 21 65  1  1
 22 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 24 70  1  0
 26 71  1  0
 26 72  1  0
 26 73  1  0
 27 74  1  1
 28 75  1  0
 28 76  1  0
 29 77  1  0
 29 78  1  0
 31 79  1  0
 31 80  1  0
 31 81  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      -3.179   0.404   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.512  -0.366   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.845  -1.906   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.511  -2.676   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.822  -1.906   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.845  -0.366   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.511   1.944   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.822   2.714   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.621  -0.072   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.526   1.174   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.845   1.174   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0      -1.845  -3.446   0.000  0.00  0.00           H+0
HETATM   13  C   UNK     0      -0.511   0.404   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0      -0.511  -1.136   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0       0.822  -0.366   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.156   0.404   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.156   1.944   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.156   3.484   0.000  0.00  0.00           C+0
HETATM   19  H   UNK     0       2.156  -1.136   0.000  0.00  0.00           H+0
HETATM   20  C   UNK     0       6.288   3.960   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.954   4.730   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.956   3.960   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.956   2.420   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.289   4.730   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.287   4.730   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.621   3.960   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.622   4.730   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.621   2.420   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0       4.954   3.190   0.000  0.00  0.00           H+0
HETATM   30  C   UNK     0      -4.512  -1.906   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.846  -2.676   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.897  -4.319   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.179  -2.676   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.615  -4.109   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.127  -4.507   0.000  0.00  0.00           O+0
CONECT    1    6    2                                                       
CONECT    2    1   30                                                       
CONECT    3    6   33    4   12                                             
CONECT    4    5    3                                                       
CONECT    5   15    4                                                       
CONECT    6   13    3   11    1                                             
CONECT    7   13    8                                                       
CONECT    8   17    7                                                       
CONECT    9   16   10                                                       
CONECT   10   28    9                                                       
CONECT   11    6                                                            
CONECT   12    3                                                            
CONECT   13    7    6   15   14                                             
CONECT   14   13                                                            
CONECT   15   16   13    5                                                  
CONECT   16   17   15    9   19                                             
CONECT   17   16   28    8   18                                             
CONECT   18   17                                                            
CONECT   19   16                                                            
CONECT   20   21   27                                                       
CONECT   21   20   26                                                       
CONECT   22   27   24   23                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   26                                                            
CONECT   26   21   28   25                                                  
CONECT   27   20   22                                                       
CONECT   28   17   10   26   29                                             
CONECT   29   28                                                            
CONECT   30   33    2   31                                                  
CONECT   31   30                                                            
CONECT   32   33                                                            
CONECT   33    3   30   32   34                                             
CONECT   34   33   35                                                       
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0304207
HETATM    1  C1  UNL     1       7.501   2.521   0.863  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.236   1.318  -0.020  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.330   0.299   0.068  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.922   0.640   0.384  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.748  -0.543  -0.557  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.501  -1.337  -0.295  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.281  -0.461  -0.437  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.234   0.085  -1.836  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.020  -1.244  -0.174  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.060  -1.820   1.254  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.669  -1.650   1.825  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.124  -1.522   0.591  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.447  -0.907   0.701  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.933  -0.355   1.761  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.273   0.255   1.825  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.108  -0.259   0.705  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.495   0.216   0.809  1.00  0.00           C  
HETATM   18  C18 UNL     1      -6.168  -0.668   1.891  1.00  0.00           C  
HETATM   19  C19 UNL     1      -5.678   1.624   1.353  1.00  0.00           C  
HETATM   20  O1  UNL     1      -5.185   1.797   2.642  1.00  0.00           O  
HETATM   21  C20 UNL     1      -6.375   0.047  -0.395  1.00  0.00           C  
HETATM   22  O2  UNL     1      -7.317   1.085  -0.436  1.00  0.00           O  
HETATM   23  C21 UNL     1      -5.622   0.090  -1.696  1.00  0.00           C  
HETATM   24  C22 UNL     1      -4.347  -0.660  -1.668  1.00  0.00           C  
HETATM   25  C23 UNL     1      -3.407  -0.126  -0.617  1.00  0.00           C  
HETATM   26  C24 UNL     1      -3.075   1.285  -0.997  1.00  0.00           C  
HETATM   27  C25 UNL     1      -2.193  -1.010  -0.604  1.00  0.00           C  
HETATM   28  C26 UNL     1      -1.262  -0.955  -1.731  1.00  0.00           C  
HETATM   29  C27 UNL     1       0.074  -0.334  -1.505  1.00  0.00           C  
HETATM   30  C28 UNL     1       0.742  -0.533  -0.207  1.00  0.00           C  
HETATM   31  C29 UNL     1       0.843   0.782   0.576  1.00  0.00           C  
HETATM   32  H1  UNL     1       7.309   2.249   1.905  1.00  0.00           H  
HETATM   33  H2  UNL     1       8.533   2.858   0.674  1.00  0.00           H  
HETATM   34  H3  UNL     1       6.796   3.319   0.548  1.00  0.00           H  
HETATM   35  H4  UNL     1       7.178   1.687  -1.064  1.00  0.00           H  
HETATM   36  H5  UNL     1       8.075  -0.444   0.844  1.00  0.00           H  
HETATM   37  H6  UNL     1       9.314   0.789   0.266  1.00  0.00           H  
HETATM   38  H7  UNL     1       8.392  -0.237  -0.899  1.00  0.00           H  
HETATM   39  H8  UNL     1       5.116   1.409   0.226  1.00  0.00           H  
HETATM   40  H9  UNL     1       6.003   0.309   1.425  1.00  0.00           H  
HETATM   41  H10 UNL     1       5.848  -0.155  -1.585  1.00  0.00           H  
HETATM   42  H11 UNL     1       6.663  -1.186  -0.414  1.00  0.00           H  
HETATM   43  H12 UNL     1       4.478  -2.159  -1.042  1.00  0.00           H  
HETATM   44  H13 UNL     1       4.605  -1.735   0.745  1.00  0.00           H  
HETATM   45  H14 UNL     1       3.404   0.392   0.252  1.00  0.00           H  
HETATM   46  H15 UNL     1       3.093  -0.672  -2.617  1.00  0.00           H  
HETATM   47  H16 UNL     1       2.414   0.848  -1.974  1.00  0.00           H  
HETATM   48  H17 UNL     1       4.153   0.655  -2.112  1.00  0.00           H  
HETATM   49  H18 UNL     1       1.994  -2.122  -0.849  1.00  0.00           H  
HETATM   50  H19 UNL     1       2.377  -2.877   1.219  1.00  0.00           H  
HETATM   51  H20 UNL     1       2.747  -1.224   1.887  1.00  0.00           H  
HETATM   52  H21 UNL     1       0.388  -2.618   2.333  1.00  0.00           H  
HETATM   53  H22 UNL     1       0.599  -0.860   2.562  1.00  0.00           H  
HETATM   54  H23 UNL     1      -0.108  -2.478   0.042  1.00  0.00           H  
HETATM   55  H24 UNL     1      -1.353  -0.316   2.686  1.00  0.00           H  
HETATM   56  H25 UNL     1      -3.727   0.041   2.825  1.00  0.00           H  
HETATM   57  H26 UNL     1      -3.094   1.370   1.749  1.00  0.00           H  
HETATM   58  H27 UNL     1      -4.137  -1.388   0.861  1.00  0.00           H  
HETATM   59  H28 UNL     1      -7.272  -0.465   1.842  1.00  0.00           H  
HETATM   60  H29 UNL     1      -5.834  -0.315   2.888  1.00  0.00           H  
HETATM   61  H30 UNL     1      -5.945  -1.718   1.694  1.00  0.00           H  
HETATM   62  H31 UNL     1      -6.781   1.858   1.447  1.00  0.00           H  
HETATM   63  H32 UNL     1      -5.216   2.406   0.739  1.00  0.00           H  
HETATM   64  H33 UNL     1      -5.100   2.753   2.803  1.00  0.00           H  
HETATM   65  H34 UNL     1      -6.964  -0.893  -0.379  1.00  0.00           H  
HETATM   66  H35 UNL     1      -8.077   0.947   0.153  1.00  0.00           H  
HETATM   67  H36 UNL     1      -6.273  -0.433  -2.466  1.00  0.00           H  
HETATM   68  H37 UNL     1      -5.507   1.103  -2.126  1.00  0.00           H  
HETATM   69  H38 UNL     1      -3.902  -0.611  -2.688  1.00  0.00           H  
HETATM   70  H39 UNL     1      -4.523  -1.733  -1.431  1.00  0.00           H  
HETATM   71  H40 UNL     1      -2.474   1.810  -0.222  1.00  0.00           H  
HETATM   72  H41 UNL     1      -2.486   1.282  -1.945  1.00  0.00           H  
HETATM   73  H42 UNL     1      -3.927   1.930  -1.199  1.00  0.00           H  
HETATM   74  H43 UNL     1      -2.612  -2.065  -0.546  1.00  0.00           H  
HETATM   75  H44 UNL     1      -1.063  -1.991  -2.167  1.00  0.00           H  
HETATM   76  H45 UNL     1      -1.702  -0.433  -2.634  1.00  0.00           H  
HETATM   77  H46 UNL     1       0.049   0.777  -1.718  1.00  0.00           H  
HETATM   78  H47 UNL     1       0.742  -0.741  -2.310  1.00  0.00           H  
HETATM   79  H48 UNL     1       1.695   0.768   1.284  1.00  0.00           H  
HETATM   80  H49 UNL     1       1.058   1.573  -0.170  1.00  0.00           H  
HETATM   81  H50 UNL     1      -0.103   1.080   1.037  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   62   63
CONECT   20   64
CONECT   21   22   23   65
CONECT   22   66
CONECT   23   24   67   68
CONECT   24   25   69   70
CONECT   25   26   27
CONECT   26   71   72   73
CONECT   27   28   74
CONECT   28   29   75   76
CONECT   29   30   77   78
CONECT   30   31
CONECT   31   79   80   81
END

HMDB0304207
     RDKit          3D
4beta-hydroxymethyl-4alpha-methyl-5alpha-cholest-7-en-3beta-ol
 81 84  0  0  0  0  0  0  0  0999 V2000
    7.5013    2.5206    0.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2361    1.3182   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3301    0.2995    0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9218    0.6402    0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7479   -0.5425   -0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5007   -1.3373   -0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2809   -0.4611   -0.4366 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2341    0.0850   -1.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0196   -1.2436   -0.1744 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0603   -1.8202    1.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6691   -1.6503    1.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1237   -1.5219    0.5915 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4469   -0.9075    0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330   -0.3554    1.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2733    0.2549    1.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1080   -0.2588    0.7050 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4953    0.2160    0.8088 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1685   -0.6683    1.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6779    1.6244    1.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1846    1.7973    2.6419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3746    0.0473   -0.3946 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3166    1.0852   -0.4362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6217    0.0897   -1.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3473   -0.6604   -1.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4073   -0.1264   -0.6167 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0750    1.2854   -0.9966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1925   -1.0104   -0.6044 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2623   -0.9549   -1.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0744   -0.3343   -1.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7420   -0.5329   -0.2075 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8429    0.7822    0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095    2.2486    1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5331    2.8576    0.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7960    3.3195    0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1776    1.6871   -1.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0749   -0.4442    0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3141    0.7890    0.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3918   -0.2370   -0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1158    1.4087    0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0032    0.3087    1.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8484   -0.1555   -1.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6633   -1.1864   -0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4776   -2.1588   -1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6053   -1.7349    0.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4044    0.3915    0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0933   -0.6723   -2.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138    0.8478   -1.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1529    0.6553   -2.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9942   -2.1215   -0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3772   -2.8767    1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7472   -1.2236    1.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3882   -2.6178    2.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5994   -0.8602    2.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1075   -2.4784    0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3532   -0.3155    2.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7271    0.0405    2.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0937    1.3705    1.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1366   -1.3884    0.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2716   -0.4645    1.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8336   -0.3151    2.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9446   -1.7184    1.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7814    1.8583    1.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2157    2.4059    0.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1004    2.7525    2.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9644   -0.8934   -0.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0765    0.9466    0.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2726   -0.4333   -2.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5070    1.1034   -2.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9016   -0.6111   -2.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5229   -1.7332   -1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4737    1.8095   -0.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4857    1.2823   -1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9267    1.9296   -1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6117   -2.0654   -0.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0631   -1.9914   -2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7023   -0.4326   -2.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0488    0.7765   -1.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7418   -0.7407   -2.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6949    0.7680    1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0578    1.5733   -0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1034    1.0801    1.0371 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  1
 17 19  1  0
 19 20  1  0
 17 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  6
 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  1
 18 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 21 65  1  1
 22 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 24 70  1  0
 26 71  1  0
 26 72  1  0
 26 73  1  0
 27 74  1  1
 28 75  1  0
 28 76  1  0
 29 77  1  0
 29 78  1  0
 31 79  1  0
 31 80  1  0
 31 81  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4alpha-Methyl-4beta-hydroxymethyl-5alpha-cholest-7-en-3beta-ol	ChEBI
4beta-Hydroxymethyl-4alpha-methyl-5alpha-cholest-7-en-3beta-ol	ChEBI
4a-Methyl-4b-hydroxymethyl-5a-cholest-7-en-3b-ol	Generator
4Α-methyl-4β-hydroxymethyl-5α-cholest-7-en-3β-ol	Generator
4b-Hydroxymethyl-4a-methyl-5a-cholest-7-en-3b-ol	Generator
4Β-hydroxymethyl-4α-methyl-5α-cholest-7-en-3β-ol	Generator
4b-(Hydroxymethyl)-4a-methyl-5a-cholest-7-en-3b-ol	Generator
4Β-(hydroxymethyl)-4α-methyl-5α-cholest-7-en-3β-ol	Generator

Chemical Formula

C₂₉H₅₀O₂

Average Molecular Weight

430.7061

Monoisotopic Molecular Weight

430.381080844

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C29H50O2/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/h10,19-20,22-26,30-31H,7-9,11-18H2,1-6H3/t20-,22-,23+,24+,25-,26+,27-,28-,29-/m1/s1

InChI Key

DWEXIFLNCXYYAA-QQHSWTODSA-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
Hydroxysteroid
3-hydroxy-delta-7-steroid
3-hydroxysteroid
3-beta-hydroxysteroid
Delta-7-steroid
Cyclic alcohol
Secondary alcohol
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

3beta-hydroxy steroid (CHEBI:15717 )
Cholesterol and derivatives (LMST01010203 )

Ontology

Not Available

Physical Properties

State

Not Available

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
logP	6.95	ALOGPS
logP	6.58	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	14.49	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	131.26 m³·mol⁻¹	ChemAxon
Polarizability	55.32 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	210.577	32859911
AllCCS	[M+H-H2O]+	208.763	32859911
AllCCS	[M+Na]+	212.716	32859911
AllCCS	[M+NH4]+	212.241	32859911
AllCCS	[M-H]-	207.131	32859911
AllCCS	[M+Na-2H]-	209.488	32859911
AllCCS	[M+HCOO]-	212.235	32859911
DeepCCS	[M-2H]-	251.711	30932474
DeepCCS	[M+Na]+	225.728	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4beta-hydroxymethyl-4alpha-methyl-5alpha-cholest-7-en-3beta-ol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2022-08-08	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4beta-hydroxymethyl-4alpha-methyl-5alpha-cholest-7-en-3beta-ol 10V, Positive-QTOF	splash10-03e9-0003900000-5251a733d657b50fbd34	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4beta-hydroxymethyl-4alpha-methyl-5alpha-cholest-7-en-3beta-ol 20V, Positive-QTOF	splash10-03dj-4139600000-3ea41936e74c41e89115	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4beta-hydroxymethyl-4alpha-methyl-5alpha-cholest-7-en-3beta-ol 40V, Positive-QTOF	splash10-0aor-7439100000-15d4b9cac35fedbf23be	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4beta-hydroxymethyl-4alpha-methyl-5alpha-cholest-7-en-3beta-ol 10V, Negative-QTOF	splash10-004i-0001900000-a7a2279b03ba73f5b3e8	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4beta-hydroxymethyl-4alpha-methyl-5alpha-cholest-7-en-3beta-ol 20V, Negative-QTOF	splash10-01u1-0007900000-32e4eaa23d92762230b3	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4beta-hydroxymethyl-4alpha-methyl-5alpha-cholest-7-en-3beta-ol 40V, Negative-QTOF	splash10-001i-1009000000-0822409434a554377d03	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4beta-hydroxymethyl-4alpha-methyl-5alpha-cholest-7-en-3beta-ol 10V, Positive-QTOF	splash10-001i-0003900000-544c838c32d262777725	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4beta-hydroxymethyl-4alpha-methyl-5alpha-cholest-7-en-3beta-ol 20V, Positive-QTOF	splash10-02ml-5519300000-22c6a491cf47078b8757	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4beta-hydroxymethyl-4alpha-methyl-5alpha-cholest-7-en-3beta-ol 40V, Positive-QTOF	splash10-052b-9201000000-7af73aca9136d2958ebd	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4beta-hydroxymethyl-4alpha-methyl-5alpha-cholest-7-en-3beta-ol 10V, Negative-QTOF	splash10-004i-0000900000-d3ddef81c134412455e1	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4beta-hydroxymethyl-4alpha-methyl-5alpha-cholest-7-en-3beta-ol 20V, Negative-QTOF	splash10-004i-0000900000-d3ddef81c134412455e1	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4beta-hydroxymethyl-4alpha-methyl-5alpha-cholest-7-en-3beta-ol 40V, Negative-QTOF	splash10-004i-0000900000-91c84e6010c534116b28	2021-10-21	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB030549

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

5459806

PDB ID

Not Available

ChEBI ID

15717

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

Not Available

Showing metabocard for 4beta-hydroxymethyl-4alpha-methyl-5alpha-cholest-7-en-3beta-ol (HMDB0304207)

MOL for HMDB0304207 (4beta-hydroxymethyl-4alpha-methyl-5alpha-cholest-7-en-3beta-ol)

3D MOL for HMDB0304207 (4beta-hydroxymethyl-4alpha-methyl-5alpha-cholest-7-en-3beta-ol)

3D SDF for HMDB0304207 (4beta-hydroxymethyl-4alpha-methyl-5alpha-cholest-7-en-3beta-ol)

3D-SDF for HMDB0304207 (4beta-hydroxymethyl-4alpha-methyl-5alpha-cholest-7-en-3beta-ol)

PDB for HMDB0304207 (4beta-hydroxymethyl-4alpha-methyl-5alpha-cholest-7-en-3beta-ol)

3D PDB for HMDB0304207 (4beta-hydroxymethyl-4alpha-methyl-5alpha-cholest-7-en-3beta-ol)

SMILES for HMDB0304207 (4beta-hydroxymethyl-4alpha-methyl-5alpha-cholest-7-en-3beta-ol)

INCHI for HMDB0304207 (4beta-hydroxymethyl-4alpha-methyl-5alpha-cholest-7-en-3beta-ol)

Structure for HMDB0304207 (4beta-hydroxymethyl-4alpha-methyl-5alpha-cholest-7-en-3beta-ol)

3D Structure for HMDB0304207 (4beta-hydroxymethyl-4alpha-methyl-5alpha-cholest-7-en-3beta-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra

NMR Spectra