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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:08:41 UTC

Update Date

2022-03-07 02:54:04 UTC

HMDB ID

HMDB0034332

Secondary Accession Numbers

HMDB34332

Metabolite Identification

Common Name

6-Deoxodolichosterone

Description

6-Deoxodolichosterone belongs to the class of organic compounds known as tetrahydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears four hydroxyl groups. Based on a literature review a small amount of articles have been published on 6-Deoxodolichosterone.

Structure

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

  Mrv0541 05061307442D          

 32 35  0  0  0  0            999 V2000
    6.9960   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7104   -3.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4249   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5683   -3.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4234   -2.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9053   -3.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7545   -1.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9475   -1.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3690   -1.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1760   -1.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0984   -3.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2914   -3.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8164   -2.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7123   -3.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7104   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4249   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5683   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0094   -2.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3955   -1.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5885   -1.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6504   -2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0713   -3.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5193   -3.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8538   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0365   -2.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4574   -2.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8783   -3.4534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7742   -4.6795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1394   -3.3261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8538   -1.2636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
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 24 14  1  0  0  0  0
 24 23  1  0  0  0  0
 25 16  1  0  0  0  0
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 26 25  1  0  0  0  0
 27  5  1  0  0  0  0
 27 12  1  0  0  0  0
 27 20  1  0  0  0  0
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 28  6  1  0  0  0  0
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 28 22  1  0  0  0  0
 29 23  1  0  0  0  0
 30 24  1  0  0  0  0
 31 25  1  0  0  0  0
 32 26  1  0  0  0  0
M  END

HMDB0034332
     RDKit          3D
6-Deoxodolichosterone
 80 83  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv0541 05061307442D          

 32 35  0  0  0  0            999 V2000
    6.9960   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7104   -3.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4249   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 23  1  0  0  0  0
 30 24  1  0  0  0  0
 31 25  1  0  0  0  0
 32 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034332

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(=C)C(O)C(O)C(C)C1CCC2C3CCC4CC(O)C(O)CC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-9-10-21-19-8-7-18-13-23(29)24(30)14-28(18,6)22(19)11-12-27(20,21)5/h15,17-26,29-32H,3,7-14H2,1-2,4-6H3

> <INCHI_KEY>
YCYJLHFHRKUCQX-UHFFFAOYSA-N

> <FORMULA>
C28H48O4

> <MOLECULAR_WEIGHT>
448.6783

> <EXACT_MASS>
448.355260024

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
54.353974450983415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(3,4-dihydroxy-6-methyl-5-methylideneheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-4,5-diol

> <ALOGPS_LOGP>
3.63

> <JCHEM_LOGP>
4.155177246333335

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.97945233961455

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.308010231426483

> <JCHEM_PKA_STRONGEST_BASIC>
-3.148853305169803

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
128.2540999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-(3,4-dihydroxy-6-methyl-5-methylideneheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-4,5-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034332
     RDKit          3D
6-Deoxodolichosterone
 80 83  0  0  0  0  0  0  0  0999 V2000
   -6.0042    1.2172    1.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0322    0.0068    0.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3263   -0.4486   -0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8413   -1.6848    0.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3881    0.6241    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9234   -0.9500    0.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9597   -1.9775   -0.3512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6003   -0.4838    0.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9483   -1.5155    1.7812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6024   -0.2765   -0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1714    0.7189   -1.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3207    0.0285    0.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3459    1.2798    1.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0741    2.0304    0.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7866    0.8374    0.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1958    0.9782    0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7138    1.8440   -0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2292    1.9845   -0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7752    0.6032   -0.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2597    0.6327   -0.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9188   -0.6888   -0.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1855   -0.5640   -0.2907 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2165   -1.8193   -0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6348   -3.0173   -0.8900 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7161   -1.7813   -0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2660   -0.4382    0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8745   -0.2632    1.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7914   -0.4358    0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0443   -1.2795   -0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5860   -1.3453   -0.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0586    0.0256   -0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1391    0.5606   -1.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8678    1.8828    1.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1232    1.6268    1.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0730   -0.6756   -1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6956   -1.6288    1.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3713   -2.5732    0.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9468   -1.7197    0.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3102    0.1676   -0.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6246    0.8641    1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1066    1.5527   -0.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2548   -1.5920    1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8090   -1.6580   -1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5759    0.4042    1.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9978   -2.3433    1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5387   -1.3055   -0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5270    1.6082   -1.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1798    1.1069   -0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2971    0.2643   -2.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1572   -0.8198    1.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2345    1.8888    1.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2006    1.0772    2.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3036    2.6575    1.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3335    2.6060   -0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6966    0.2441    1.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6579    1.3840    1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2376    2.8313   -0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996    1.4116   -1.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4153    2.2389    0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    2.7112   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3389    0.3594   -1.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5465    1.2006   -1.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6696    1.2797   -0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1585   -0.9762   -1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7987   -1.2333   -0.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4764   -1.8997    0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0180   -3.6531   -0.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3110   -2.5511    0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4351   -1.9223   -1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8493    0.2341    1.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9869   -1.2387    2.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2097    0.3549    2.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5557   -0.8837    1.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302   -2.3372   -0.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2888   -0.9571   -1.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0958   -1.8803   -1.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3700   -1.9384    0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7627    0.2079   -2.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2055    1.6401   -1.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9753    0.1032   -2.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  2  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 12  1  0
 31 15  1  0
 28 16  1  0
 26 19  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  7 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 22 65  1  0
 23 66  1  0
 24 67  1  0
 25 68  1  0
 25 69  1  0
 27 70  1  0
 27 71  1  0
 27 72  1  0
 28 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 32 78  1  0
 32 79  1  0
 32 80  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      13.059  -3.899   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.393  -6.209   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.726  -2.359   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.727  -6.209   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.324  -5.556   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      25.957  -6.630   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      27.542  -2.877   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.035  -2.556   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.222  -2.367   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.729  -2.047   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.450  -6.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.944  -5.990   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.524  -4.661   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      27.463  -6.950   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.393  -4.669   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.726  -3.899   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.727  -4.669   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.018  -4.341   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      25.005  -3.701   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.061  -3.899   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      23.499  -3.381   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      25.481  -5.166   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      30.000  -6.126   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      28.969  -7.270   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.060  -4.669   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.394  -3.899   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      22.468  -4.525   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      26.987  -5.486   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      31.506  -6.446   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      29.445  -8.735   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      17.060  -6.209   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      18.394  -2.359   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2   15                                                            
CONECT    3   16                                                            
CONECT    4   17                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7    8   18                                                       
CONECT    8    7   19                                                       
CONECT    9   10   20                                                       
CONECT   10    9   21                                                       
CONECT   11   12   22                                                       
CONECT   12   11   27                                                       
CONECT   13   18   23                                                       
CONECT   14   24   28                                                       
CONECT   15    1    2   16                                                  
CONECT   16    3   15   25                                                  
CONECT   17    4   20   26                                                  
CONECT   18    7   13   28                                                  
CONECT   19    8   21   22                                                  
CONECT   20    9   17   27                                                  
CONECT   21   10   19   27                                                  
CONECT   22   11   19   28                                                  
CONECT   23   13   24   29                                                  
CONECT   24   14   23   30                                                  
CONECT   25   16   26   31                                                  
CONECT   26   17   25   32                                                  
CONECT   27    5   12   20   21                                             
CONECT   28    6   14   18   22                                             
CONECT   29   23                                                            
CONECT   30   24                                                            
CONECT   31   25                                                            
CONECT   32   26                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0034332
HETATM    1  C1  UNL     1      -6.004   1.217   1.061  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.032   0.007   0.539  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.326  -0.449  -0.092  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.841  -1.685   0.583  1.00  0.00           C  
HETATM    5  C5  UNL     1      -8.388   0.624   0.004  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.923  -0.950   0.573  1.00  0.00           C  
HETATM    7  O1  UNL     1      -4.960  -1.978  -0.351  1.00  0.00           O  
HETATM    8  C7  UNL     1      -3.600  -0.484   0.992  1.00  0.00           C  
HETATM    9  O2  UNL     1      -2.948  -1.515   1.781  1.00  0.00           O  
HETATM   10  C8  UNL     1      -2.602  -0.276  -0.195  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.171   0.719  -1.111  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.321   0.029   0.469  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.346   1.280   1.320  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.074   2.030   0.865  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.787   0.837   0.618  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.196   0.978   0.374  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.714   1.844  -0.703  1.00  0.00           C  
HETATM   18  C16 UNL     1       4.229   1.985  -0.431  1.00  0.00           C  
HETATM   19  C17 UNL     1       4.775   0.603  -0.795  1.00  0.00           C  
HETATM   20  C18 UNL     1       6.260   0.633  -0.847  1.00  0.00           C  
HETATM   21  C19 UNL     1       6.919  -0.689  -0.911  1.00  0.00           C  
HETATM   22  O3  UNL     1       8.185  -0.564  -0.291  1.00  0.00           O  
HETATM   23  C20 UNL     1       6.217  -1.819  -0.273  1.00  0.00           C  
HETATM   24  O4  UNL     1       6.635  -3.017  -0.890  1.00  0.00           O  
HETATM   25  C21 UNL     1       4.716  -1.781  -0.373  1.00  0.00           C  
HETATM   26  C22 UNL     1       4.266  -0.438   0.165  1.00  0.00           C  
HETATM   27  C23 UNL     1       4.875  -0.263   1.546  1.00  0.00           C  
HETATM   28  C24 UNL     1       2.791  -0.436   0.296  1.00  0.00           C  
HETATM   29  C25 UNL     1       2.044  -1.279  -0.690  1.00  0.00           C  
HETATM   30  C26 UNL     1       0.586  -1.345  -0.402  1.00  0.00           C  
HETATM   31  C27 UNL     1      -0.059   0.026  -0.334  1.00  0.00           C  
HETATM   32  C28 UNL     1      -0.139   0.561  -1.706  1.00  0.00           C  
HETATM   33  H1  UNL     1      -6.868   1.883   1.051  1.00  0.00           H  
HETATM   34  H2  UNL     1      -5.123   1.627   1.532  1.00  0.00           H  
HETATM   35  H3  UNL     1      -7.073  -0.676  -1.141  1.00  0.00           H  
HETATM   36  H4  UNL     1      -7.696  -1.629   1.666  1.00  0.00           H  
HETATM   37  H5  UNL     1      -7.371  -2.573   0.118  1.00  0.00           H  
HETATM   38  H6  UNL     1      -8.947  -1.720   0.393  1.00  0.00           H  
HETATM   39  H7  UNL     1      -9.310   0.168  -0.424  1.00  0.00           H  
HETATM   40  H8  UNL     1      -8.625   0.864   1.049  1.00  0.00           H  
HETATM   41  H9  UNL     1      -8.107   1.553  -0.524  1.00  0.00           H  
HETATM   42  H10 UNL     1      -5.255  -1.592   1.555  1.00  0.00           H  
HETATM   43  H11 UNL     1      -4.809  -1.658  -1.274  1.00  0.00           H  
HETATM   44  H12 UNL     1      -3.576   0.404   1.590  1.00  0.00           H  
HETATM   45  H13 UNL     1      -2.998  -2.343   1.240  1.00  0.00           H  
HETATM   46  H14 UNL     1      -2.539  -1.306  -0.633  1.00  0.00           H  
HETATM   47  H15 UNL     1      -2.527   1.608  -1.301  1.00  0.00           H  
HETATM   48  H16 UNL     1      -4.180   1.107  -0.898  1.00  0.00           H  
HETATM   49  H17 UNL     1      -3.297   0.264  -2.152  1.00  0.00           H  
HETATM   50  H18 UNL     1      -1.157  -0.820   1.228  1.00  0.00           H  
HETATM   51  H19 UNL     1      -2.234   1.889   1.189  1.00  0.00           H  
HETATM   52  H20 UNL     1      -1.201   1.077   2.400  1.00  0.00           H  
HETATM   53  H21 UNL     1       0.304   2.657   1.696  1.00  0.00           H  
HETATM   54  H22 UNL     1      -0.333   2.606  -0.023  1.00  0.00           H  
HETATM   55  H23 UNL     1       0.697   0.244   1.591  1.00  0.00           H  
HETATM   56  H24 UNL     1       2.658   1.384   1.338  1.00  0.00           H  
HETATM   57  H25 UNL     1       2.238   2.831  -0.671  1.00  0.00           H  
HETATM   58  H26 UNL     1       2.700   1.412  -1.723  1.00  0.00           H  
HETATM   59  H27 UNL     1       4.415   2.239   0.619  1.00  0.00           H  
HETATM   60  H28 UNL     1       4.635   2.711  -1.138  1.00  0.00           H  
HETATM   61  H29 UNL     1       4.339   0.359  -1.794  1.00  0.00           H  
HETATM   62  H30 UNL     1       6.547   1.201  -1.782  1.00  0.00           H  
HETATM   63  H31 UNL     1       6.670   1.280  -0.017  1.00  0.00           H  
HETATM   64  H32 UNL     1       7.159  -0.976  -1.973  1.00  0.00           H  
HETATM   65  H33 UNL     1       8.799  -1.233  -0.670  1.00  0.00           H  
HETATM   66  H34 UNL     1       6.476  -1.900   0.792  1.00  0.00           H  
HETATM   67  H35 UNL     1       7.018  -3.653  -0.263  1.00  0.00           H  
HETATM   68  H36 UNL     1       4.311  -2.551   0.294  1.00  0.00           H  
HETATM   69  H37 UNL     1       4.435  -1.922  -1.424  1.00  0.00           H  
HETATM   70  H38 UNL     1       5.849   0.234   1.530  1.00  0.00           H  
HETATM   71  H39 UNL     1       4.987  -1.239   2.077  1.00  0.00           H  
HETATM   72  H40 UNL     1       4.210   0.355   2.206  1.00  0.00           H  
HETATM   73  H41 UNL     1       2.556  -0.884   1.310  1.00  0.00           H  
HETATM   74  H42 UNL     1       2.430  -2.337  -0.550  1.00  0.00           H  
HETATM   75  H43 UNL     1       2.289  -0.957  -1.703  1.00  0.00           H  
HETATM   76  H44 UNL     1       0.096  -1.880  -1.258  1.00  0.00           H  
HETATM   77  H45 UNL     1       0.370  -1.938   0.491  1.00  0.00           H  
HETATM   78  H46 UNL     1       0.763   0.208  -2.300  1.00  0.00           H  
HETATM   79  H47 UNL     1      -0.205   1.640  -1.824  1.00  0.00           H  
HETATM   80  H48 UNL     1      -0.975   0.103  -2.288  1.00  0.00           H  
CONECT    1    2    2   33   34
CONECT    2    3    6
CONECT    3    4    5   35
CONECT    4   36   37   38
CONECT    5   39   40   41
CONECT    6    7    8   42
CONECT    7   43
CONECT    8    9   10   44
CONECT    9   45
CONECT   10   11   12   46
CONECT   11   47   48   49
CONECT   12   13   31   50
CONECT   13   14   51   52
CONECT   14   15   53   54
CONECT   15   16   31   55
CONECT   16   17   28   56
CONECT   17   18   57   58
CONECT   18   19   59   60
CONECT   19   20   26   61
CONECT   20   21   62   63
CONECT   21   22   23   64
CONECT   22   65
CONECT   23   24   25   66
CONECT   24   67
CONECT   25   26   68   69
CONECT   26   27   28
CONECT   27   70   71   72
CONECT   28   29   73
CONECT   29   30   74   75
CONECT   30   31   76   77
CONECT   31   32
CONECT   32   78   79   80
END

HMDB0034332
     RDKit          3D
6-Deoxodolichosterone
 80 83  0  0  0  0  0  0  0  0999 V2000
   -6.0042    1.2172    1.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0322    0.0068    0.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3263   -0.4486   -0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8413   -1.6848    0.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3881    0.6241    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9234   -0.9500    0.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9597   -1.9775   -0.3512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6003   -0.4838    0.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9483   -1.5155    1.7812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6024   -0.2765   -0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1714    0.7189   -1.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3207    0.0285    0.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3459    1.2798    1.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0741    2.0304    0.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7866    0.8374    0.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1958    0.9782    0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7138    1.8440   -0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2292    1.9845   -0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7752    0.6032   -0.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2597    0.6327   -0.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9188   -0.6888   -0.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1855   -0.5640   -0.2907 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2165   -1.8193   -0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6348   -3.0173   -0.8900 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7161   -1.7813   -0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2660   -0.4382    0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8745   -0.2632    1.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7914   -0.4358    0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0443   -1.2795   -0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5860   -1.3453   -0.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0586    0.0256   -0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1391    0.5606   -1.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8678    1.8828    1.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1232    1.6268    1.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0730   -0.6756   -1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6956   -1.6288    1.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3713   -2.5732    0.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9468   -1.7197    0.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3102    0.1676   -0.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6246    0.8641    1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1066    1.5527   -0.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2548   -1.5920    1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8090   -1.6580   -1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5759    0.4042    1.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9978   -2.3433    1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5387   -1.3055   -0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5270    1.6082   -1.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1798    1.1069   -0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2971    0.2643   -2.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1572   -0.8198    1.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2345    1.8888    1.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2006    1.0772    2.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3036    2.6575    1.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3335    2.6060   -0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6966    0.2441    1.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6579    1.3840    1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2376    2.8313   -0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996    1.4116   -1.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4153    2.2389    0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    2.7112   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3389    0.3594   -1.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5465    1.2006   -1.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6696    1.2797   -0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1585   -0.9762   -1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7987   -1.2333   -0.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4764   -1.8997    0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0180   -3.6531   -0.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3110   -2.5511    0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4351   -1.9223   -1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8493    0.2341    1.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9869   -1.2387    2.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2097    0.3549    2.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5557   -0.8837    1.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302   -2.3372   -0.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2888   -0.9571   -1.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0958   -1.8803   -1.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3700   -1.9384    0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7627    0.2079   -2.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2055    1.6401   -1.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9753    0.1032   -2.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  2  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 12  1  0
 31 15  1  0
 28 16  1  0
 26 19  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  7 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 22 65  1  0
 23 66  1  0
 24 67  1  0
 25 68  1  0
 25 69  1  0
 27 70  1  0
 27 71  1  0
 27 72  1  0
 28 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 32 78  1  0
 32 79  1  0
 32 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5a-Ergost-24(28)-ene-2a,3a,22R,23R-tetrol, 9ci	HMDB

Chemical Formula

C₂₈H₄₈O₄

Average Molecular Weight

448.6783

Monoisotopic Molecular Weight

448.355260024

IUPAC Name

14-(3,4-dihydroxy-6-methyl-5-methylideneheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-4,5-diol

Traditional Name

14-(3,4-dihydroxy-6-methyl-5-methylideneheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-4,5-diol

CAS Registry Number

87833-55-4

SMILES

CC(C)C(=C)C(O)C(O)C(C)C1CCC2C3CCC4CC(O)C(O)CC4(C)C3CCC12C

InChI Identifier

InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-9-10-21-19-8-7-18-13-23(29)24(30)14-28(18,6)22(19)11-12-27(20,21)5/h15,17-26,29-32H,3,7-14H2,1-2,4-6H3

InChI Key

YCYJLHFHRKUCQX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetrahydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears four hydroxyl groups.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Tetrahydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Ergostane-skeleton
Ergosterol-skeleton
Tetrahydroxy bile acid, alcohol, or derivatives
23-hydroxysteroid
22-hydroxysteroid
Hydroxysteroid
2-hydroxysteroid
3-hydroxysteroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0034332)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0034332)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034332)

Source

Endogenous

Endogenous (HMDB: HMDB0034332)

Plant

Fabaceae (HMDB: HMDB0034332)

Animal

Animal (HMDB: HMDB0034332)

Exogenous

Food

Food (HMDB: HMDB0034332)

Pulse

Bean

Pulses (FooDB: FOOD00867)

Exogenous (HMDB: HMDB0034332)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0034332)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0034332)

Lipid metabolism pathway (HMDB: HMDB0034332)

Cellular process

Cell signaling (HMDB: HMDB0034332)

Biochemical process

Lipid transport (HMDB: HMDB0034332)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034332)

Molecular messenger

Signaling molecule (HMDB: HMDB0034332)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034332)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	219 - 220.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.021 g/L	ALOGPS
logP	3.63	ALOGPS
logP	4.16	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	13.31	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	80.92 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	128.25 m³·mol⁻¹	ChemAxon
Polarizability	54.35 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	203.103	31661259
DarkChem	[M-H]-	196.564	31661259
DeepCCS	[M-2H]-	240.998	30932474
DeepCCS	[M+Na]+	216.216	30932474
AllCCS	[M+H]+	214.1	32859911
AllCCS	[M+H-H2O]+	212.3	32859911
AllCCS	[M+NH4]+	215.7	32859911
AllCCS	[M+Na]+	216.2	32859911
AllCCS	[M-H]-	208.9	32859911
AllCCS	[M+Na-2H]-	211.3	32859911
AllCCS	[M+HCOO]-	214.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-Deoxodolichosterone	CC(C)C(=C)C(O)C(O)C(C)C1CCC2C3CCC4CC(O)C(O)CC4(C)C3CCC12C	2775.8	Standard polar	33892256
6-Deoxodolichosterone	CC(C)C(=C)C(O)C(O)C(C)C1CCC2C3CCC4CC(O)C(O)CC4(C)C3CCC12C	2902.5	Standard non polar	33892256
6-Deoxodolichosterone	CC(C)C(=C)C(O)C(O)C(C)C1CCC2C3CCC4CC(O)C(O)CC4(C)C3CCC12C	3627.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-Deoxodolichosterone,1TMS,isomer #1	C=C(C(C)C)C(O[Si](C)(C)C)C(O)C(C)C1CCC2C3CCC4CC(O)C(O)CC4(C)C3CCC12C	3739.2	Semi standard non polar	33892256
6-Deoxodolichosterone,1TMS,isomer #2	C=C(C(C)C)C(O)C(O[Si](C)(C)C)C(C)C1CCC2C3CCC4CC(O)C(O)CC4(C)C3CCC12C	3734.4	Semi standard non polar	33892256
6-Deoxodolichosterone,1TMS,isomer #3	C=C(C(C)C)C(O)C(O)C(C)C1CCC2C3CCC4CC(O[Si](C)(C)C)C(O)CC4(C)C3CCC12C	3725.0	Semi standard non polar	33892256
6-Deoxodolichosterone,1TMS,isomer #4	C=C(C(C)C)C(O)C(O)C(C)C1CCC2C3CCC4CC(O)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3733.6	Semi standard non polar	33892256
6-Deoxodolichosterone,2TMS,isomer #1	C=C(C(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3CCC4CC(O)C(O)CC4(C)C3CCC12C	3755.6	Semi standard non polar	33892256
6-Deoxodolichosterone,2TMS,isomer #2	C=C(C(C)C)C(O[Si](C)(C)C)C(O)C(C)C1CCC2C3CCC4CC(O[Si](C)(C)C)C(O)CC4(C)C3CCC12C	3692.0	Semi standard non polar	33892256
6-Deoxodolichosterone,2TMS,isomer #3	C=C(C(C)C)C(O[Si](C)(C)C)C(O)C(C)C1CCC2C3CCC4CC(O)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3709.7	Semi standard non polar	33892256
6-Deoxodolichosterone,2TMS,isomer #4	C=C(C(C)C)C(O)C(O[Si](C)(C)C)C(C)C1CCC2C3CCC4CC(O[Si](C)(C)C)C(O)CC4(C)C3CCC12C	3675.2	Semi standard non polar	33892256
6-Deoxodolichosterone,2TMS,isomer #5	C=C(C(C)C)C(O)C(O[Si](C)(C)C)C(C)C1CCC2C3CCC4CC(O)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3698.3	Semi standard non polar	33892256
6-Deoxodolichosterone,2TMS,isomer #6	C=C(C(C)C)C(O)C(O)C(C)C1CCC2C3CCC4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3761.9	Semi standard non polar	33892256
6-Deoxodolichosterone,3TMS,isomer #1	C=C(C(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3CCC4CC(O[Si](C)(C)C)C(O)CC4(C)C3CCC12C	3611.3	Semi standard non polar	33892256
6-Deoxodolichosterone,3TMS,isomer #2	C=C(C(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3CCC4CC(O)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3627.9	Semi standard non polar	33892256
6-Deoxodolichosterone,3TMS,isomer #3	C=C(C(C)C)C(O[Si](C)(C)C)C(O)C(C)C1CCC2C3CCC4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3657.0	Semi standard non polar	33892256
6-Deoxodolichosterone,3TMS,isomer #4	C=C(C(C)C)C(O)C(O[Si](C)(C)C)C(C)C1CCC2C3CCC4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3646.5	Semi standard non polar	33892256
6-Deoxodolichosterone,4TMS,isomer #1	C=C(C(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3CCC4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3595.0	Semi standard non polar	33892256
6-Deoxodolichosterone,1TBDMS,isomer #1	C=C(C(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(C)C1CCC2C3CCC4CC(O)C(O)CC4(C)C3CCC12C	3958.9	Semi standard non polar	33892256
6-Deoxodolichosterone,1TBDMS,isomer #2	C=C(C(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3CCC4CC(O)C(O)CC4(C)C3CCC12C	3963.2	Semi standard non polar	33892256
6-Deoxodolichosterone,1TBDMS,isomer #3	C=C(C(C)C)C(O)C(O)C(C)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)C(O)CC4(C)C3CCC12C	3949.2	Semi standard non polar	33892256
6-Deoxodolichosterone,1TBDMS,isomer #4	C=C(C(C)C)C(O)C(O)C(C)C1CCC2C3CCC4CC(O)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	3956.5	Semi standard non polar	33892256
6-Deoxodolichosterone,2TBDMS,isomer #1	C=C(C(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3CCC4CC(O)C(O)CC4(C)C3CCC12C	4201.2	Semi standard non polar	33892256
6-Deoxodolichosterone,2TBDMS,isomer #2	C=C(C(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(C)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)C(O)CC4(C)C3CCC12C	4157.6	Semi standard non polar	33892256
6-Deoxodolichosterone,2TBDMS,isomer #3	C=C(C(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(C)C1CCC2C3CCC4CC(O)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4165.7	Semi standard non polar	33892256
6-Deoxodolichosterone,2TBDMS,isomer #4	C=C(C(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)C(O)CC4(C)C3CCC12C	4137.2	Semi standard non polar	33892256
6-Deoxodolichosterone,2TBDMS,isomer #5	C=C(C(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3CCC4CC(O)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4156.9	Semi standard non polar	33892256
6-Deoxodolichosterone,2TBDMS,isomer #6	C=C(C(C)C)C(O)C(O)C(C)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4209.4	Semi standard non polar	33892256
6-Deoxodolichosterone,3TBDMS,isomer #1	C=C(C(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)C(O)CC4(C)C3CCC12C	4301.6	Semi standard non polar	33892256
6-Deoxodolichosterone,3TBDMS,isomer #2	C=C(C(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3CCC4CC(O)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4322.1	Semi standard non polar	33892256
6-Deoxodolichosterone,3TBDMS,isomer #3	C=C(C(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(C)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4316.7	Semi standard non polar	33892256
6-Deoxodolichosterone,3TBDMS,isomer #4	C=C(C(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4296.0	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 - 6-Deoxodolichosterone GC-MS (Non-derivatized) - 70eV, Positive	splash10-001j-2015900000-4af2ba350a62868fef19	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Deoxodolichosterone GC-MS (3 TMS) - 70eV, Positive	splash10-0fdk-2110149000-005d5ac56915af7b5bd7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Deoxodolichosterone 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 - 6-Deoxodolichosterone 10V, Positive-QTOF	splash10-0002-2012900000-8b4fbc4e90d1fc169779	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Deoxodolichosterone 20V, Positive-QTOF	splash10-0002-9015300000-c5023aa40ac931845706	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Deoxodolichosterone 40V, Positive-QTOF	splash10-0002-9012000000-bd8a5faf848961541e59	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Deoxodolichosterone 10V, Negative-QTOF	splash10-0002-1001900000-14980f301a7ae3626729	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Deoxodolichosterone 20V, Negative-QTOF	splash10-014i-9107600000-c91575c27f9dd8b26ecc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Deoxodolichosterone 40V, Negative-QTOF	splash10-014i-9004100000-f47e06c6581c4fe35214	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Deoxodolichosterone 10V, Positive-QTOF	splash10-0gba-0039200000-3e65d03013509d8de9c9	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Deoxodolichosterone 20V, Positive-QTOF	splash10-0uxr-2259100000-0da050ae94ea3490a452	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Deoxodolichosterone 40V, Positive-QTOF	splash10-05ur-8934000000-49691873cc83395577f3	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Deoxodolichosterone 10V, Negative-QTOF	splash10-0002-0000900000-ade31abd0a92fec9b063	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Deoxodolichosterone 20V, Negative-QTOF	splash10-0002-1202900000-b990eaddf70b11ca6cd8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Deoxodolichosterone 40V, Negative-QTOF	splash10-066s-2009200000-db3513080195a801cd52	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

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

FDB012691

KNApSAcK ID

C00000201

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

13870426

PDB ID

Not Available

ChEBI ID

172685

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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 6-Deoxodolichosterone (HMDB0034332)

MOL for HMDB0034332 (6-Deoxodolichosterone)

3D MOL for HMDB0034332 (6-Deoxodolichosterone)

3D SDF for HMDB0034332 (6-Deoxodolichosterone)

3D-SDF for HMDB0034332 (6-Deoxodolichosterone)

PDB for HMDB0034332 (6-Deoxodolichosterone)

3D PDB for HMDB0034332 (6-Deoxodolichosterone)

SMILES for HMDB0034332 (6-Deoxodolichosterone)

INCHI for HMDB0034332 (6-Deoxodolichosterone)

Structure for HMDB0034332 (6-Deoxodolichosterone)

3D Structure for HMDB0034332 (6-Deoxodolichosterone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra