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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-22 21:10:38 UTC

Update Date

2021-09-22 21:10:39 UTC

HMDB ID

HMDB0301797

Secondary Accession Numbers

None

Metabolite Identification

Common Name

6-Deoxo-25-methyldolichosterone

Description

6-deoxo-25-methyldolichosterone belongs to tetrahydroxy bile acids, alcohols and derivatives class of compounds. Those are prenol lipids structurally characterized by a bile acid or alcohol which bears four hydroxyl groups. 6-deoxo-25-methyldolichosterone is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 6-deoxo-25-methyldolichosterone can be found in common bean, green bean, and yellow wax bean, which makes 6-deoxo-25-methyldolichosterone a potential biomarker for the consumption of these food products.

Structure

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


  Mrv0541 02241212162D          

 34 37  0  0  0  0            999 V2000
   -3.8893   -0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6038   -0.9723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6038   -1.7973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8893   -2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1748   -1.7973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1748   -0.9723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4604   -0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4604   -2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7459   -1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7459   -0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7459    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4604    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2468    0.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2468   -0.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2381   -0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0314    1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0888    1.2738    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3942    0.6926    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.3962    1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    2.1137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5502    1.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3640   -0.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2829   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0586   -0.0611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 16 17  1  0  0  0  0
  2 18  1  6  0  0  0
  3 19  1  6  0  0  0
  5 20  1  6  0  0  0
  6 21  1  1  0  0  0
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 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 25 34  1  1  0  0  0
M  END

HMDB0301797
     RDKit          3D
6-Deoxo-25-methyldolichosterone
 83 86  0  0  0  0  0  0  0  0999 V2000
    6.3031    2.0386    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8226    0.8023   -0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3606    0.6958   -0.2430 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.7902   -1.3532    0.7546 O   0  0  0  0  0  0  0  0  0  0  0  0
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 32 80  1  0
 33 81  1  0
 33 82  1  0
 33 83  1  0
M  END


  Mrv0541 02241212162D          

 34 37  0  0  0  0            999 V2000
   -3.8893   -0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6038   -0.9723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.0586   -0.0611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 17  1  0  0  0  0
  2 18  1  6  0  0  0
  3 19  1  6  0  0  0
  5 20  1  6  0  0  0
  6 21  1  1  0  0  0
 14 22  1  1  0  0  0
 15 17  1  0  0  0  0
 24 15  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  6  0  0  0
 23 28  1  1  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 25 34  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0301797

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CCC3C4CCC([C@H](C)[C@@H](O)[C@H](O)C(=C)C(C)(C)C)[C@@]4(C)CCC3[C@@]1(C)C[C@@H](O)[C@@H](O)C2

> <INCHI_IDENTIFIER>
InChI=1S/C29H50O4/c1-16(25(32)26(33)17(2)27(3,4)5)20-10-11-21-19-9-8-18-14-23(30)24(31)15-29(18,7)22(19)12-13-28(20,21)6/h16,18-26,30-33H,2,8-15H2,1,3-7H3/t16-,18-,19?,20?,21?,22?,23-,24+,25+,26+,28+,29-/m0/s1

> <INCHI_KEY>
LCHQVKGTAJHVHI-DPRYMOCKSA-N

> <FORMULA>
C29H50O4

> <MOLECULAR_WEIGHT>
462.7049

> <EXACT_MASS>
462.370910088

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
55.585924551640844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4R,5S,7S,15S)-14-[(2S,3R,4R)-3,4-dihydroxy-6,6-dimethyl-5-methylideneheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-4,5-diol

> <ALOGPS_LOGP>
4.00

> <JCHEM_LOGP>
4.455224366333333

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.977958282230794

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.304284161848507

> <JCHEM_PKA_STRONGEST_BASIC>
-3.148853305169803

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
132.7292

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R,5S,7S,15S)-14-[(2S,3R,4R)-3,4-dihydroxy-6,6-dimethyl-5-methylideneheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-4,5-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301797
     RDKit          3D
6-Deoxo-25-methyldolichosterone
 83 86  0  0  0  0  0  0  0  0999 V2000
    6.3031    2.0386    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8226    0.8023   -0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3606    0.6958   -0.2430 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1255    0.1450   -1.5087 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5870    0.0493    0.7864 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7902   -1.3532    0.7546 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1274    0.2814    0.9118 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8739    1.7814    1.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2589   -0.1509   -0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3756    0.5270   -1.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0680    0.9624   -1.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995   -0.1545   -1.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3423    0.1301   -1.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0287   -0.9151   -2.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4998   -0.7513   -2.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1278   -0.0196   -1.0136 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6141   -0.2948   -0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2156    0.6136    0.1087 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9289    1.9496   -0.2223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5729    0.2540    1.4333 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0909    1.0199    2.4764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1082    0.5976    1.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3883   -0.2392    0.2664 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3942   -1.6568    0.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0090    0.3579    0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2082   -0.0202    1.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7550    0.4186    1.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1771   -0.3933    0.0777 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3415   -1.8905    0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7691   -0.3197    0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6919   -1.2614   -1.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7240   -1.0606    1.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2086    0.2191   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6730    2.9257   -0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3563    2.2381    0.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9671    1.7569   -0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3900    0.7878   -2.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9764    0.3745    1.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -1.6999   -0.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7335   -0.2394    1.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3389    2.2652    0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2960    1.8764    2.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8574    2.2627    1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6480   -1.2478   -0.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9222    1.4966   -1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6716   -0.1323   -2.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3252    1.9090   -1.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1930    1.0243   -2.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6483   -1.0453   -1.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4724    1.0766   -1.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6811   -1.9481   -1.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6209   -0.7345   -3.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8208   -0.2678   -3.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9549   -1.7833   -2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0417    1.0812   -1.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0400   -0.0126   -1.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8480   -1.3422   -0.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2961    0.4297    0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1448    2.4699    0.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7270   -0.8141    1.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2333    0.4258    3.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9899    1.6528    1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5890    0.4247    2.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6881   -2.3380    0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4303   -2.0376    0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1794   -1.6701    1.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1862    1.4725    0.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5726    0.4886    2.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1983   -1.0996    1.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7727    1.4636    0.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2988    0.2163    2.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1574   -2.0899    1.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3026   -2.2862    0.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4435   -2.4100   -0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6490   -1.8274   -1.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6176   -0.6255   -2.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8987   -2.0063   -1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3591   -2.1043    1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1772   -0.4608    2.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7761   -1.2086    1.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3025    0.8519   -0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.7598    0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8929   -0.6615   -0.2673 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
  5  6  1  0
  5  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  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
  2 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 28  9  1  0
 28 12  1  0
 25 13  1  0
 23 16  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  6
  4 37  1  0
  5 38  1  1
  6 39  1  0
  7 40  1  1
  8 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  6
 17 56  1  0
 17 57  1  0
 18 58  1  1
 19 59  1  0
 20 60  1  1
 21 61  1  0
 22 62  1  0
 22 63  1  0
 24 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 29 72  1  0
 29 73  1  0
 29 74  1  0
 31 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  0
 32 79  1  0
 32 80  1  0
 33 81  1  0
 33 82  1  0
 33 83  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      -7.260  -1.045   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.594  -1.815   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.594  -3.355   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.260  -4.125   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.926  -3.355   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.926  -1.815   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.593  -1.045   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.593  -4.125   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.259  -3.355   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.259  -1.815   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.259   1.265   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.593   0.495   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.925  -1.045   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.925   0.495   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.461   0.971   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.461  -1.521   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.444  -0.275   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -9.927  -1.045   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -9.927  -4.125   0.000  0.00  0.00           O+0
HETATM   20  H   UNK     0      -5.926  -4.895   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0      -5.926  -0.275   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.925   2.035   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.697   2.539   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.166   2.378   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.603   1.293   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.134   1.454   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.740   3.624   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.324   3.946   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.760   2.861   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.039   0.208   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.413  -1.199   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.128  -0.881   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.210   1.208   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.976  -0.114   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   18                                                  
CONECT    3    2    4   19                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8   20                                             
CONECT    6    1    7    5   21                                             
CONECT    7    6   10   12                                                  
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   13    7                                                  
CONECT   11   12   14                                                       
CONECT   12    7   11                                                       
CONECT   13   10   16   14                                                  
CONECT   14   11   13   15   22                                             
CONECT   15   14   17   24                                                  
CONECT   16   13   17                                                       
CONECT   17   16   15                                                       
CONECT   18    2                                                            
CONECT   19    3                                                            
CONECT   20    5                                                            
CONECT   21    6                                                            
CONECT   22   14                                                            
CONECT   23   24   25   28                                                  
CONECT   24   15   23   27                                                  
CONECT   25   23   26   34                                                  
CONECT   26   25   29   30                                                  
CONECT   27   24                                                            
CONECT   28   23                                                            
CONECT   29   26                                                            
CONECT   30   26   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30                                                            
CONECT   34   25                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0301797
HETATM    1  C1  UNL     1       6.303   2.039   0.008  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.823   0.802  -0.063  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.361   0.696  -0.243  1.00  0.00           C  
HETATM    4  O1  UNL     1       4.126   0.145  -1.509  1.00  0.00           O  
HETATM    5  C4  UNL     1       3.587   0.049   0.786  1.00  0.00           C  
HETATM    6  O2  UNL     1       3.790  -1.353   0.755  1.00  0.00           O  
HETATM    7  C5  UNL     1       2.127   0.281   0.912  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.874   1.781   1.164  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.259  -0.151  -0.223  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.376   0.527  -1.513  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.068   0.962  -1.829  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.899  -0.155  -1.184  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.342   0.130  -1.175  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.029  -0.915  -2.055  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.500  -0.751  -2.149  1.00  0.00           C  
HETATM   16  C14 UNL     1      -5.128  -0.020  -1.014  1.00  0.00           C  
HETATM   17  C15 UNL     1      -6.614  -0.295  -0.922  1.00  0.00           C  
HETATM   18  C16 UNL     1      -7.216   0.614   0.109  1.00  0.00           C  
HETATM   19  O3  UNL     1      -6.929   1.950  -0.222  1.00  0.00           O  
HETATM   20  C17 UNL     1      -6.573   0.254   1.433  1.00  0.00           C  
HETATM   21  O4  UNL     1      -7.091   1.020   2.476  1.00  0.00           O  
HETATM   22  C18 UNL     1      -5.108   0.598   1.336  1.00  0.00           C  
HETATM   23  C19 UNL     1      -4.388  -0.239   0.266  1.00  0.00           C  
HETATM   24  C20 UNL     1      -4.394  -1.657   0.734  1.00  0.00           C  
HETATM   25  C21 UNL     1      -3.009   0.358   0.122  1.00  0.00           C  
HETATM   26  C22 UNL     1      -2.208  -0.020   1.337  1.00  0.00           C  
HETATM   27  C23 UNL     1      -0.755   0.419   1.206  1.00  0.00           C  
HETATM   28  C24 UNL     1      -0.177  -0.393   0.078  1.00  0.00           C  
HETATM   29  C25 UNL     1      -0.341  -1.891   0.400  1.00  0.00           C  
HETATM   30  C26 UNL     1       6.769  -0.320   0.050  1.00  0.00           C  
HETATM   31  C27 UNL     1       6.692  -1.261  -1.153  1.00  0.00           C  
HETATM   32  C28 UNL     1       6.724  -1.061   1.360  1.00  0.00           C  
HETATM   33  C29 UNL     1       8.209   0.219  -0.065  1.00  0.00           C  
HETATM   34  H1  UNL     1       5.673   2.926  -0.061  1.00  0.00           H  
HETATM   35  H2  UNL     1       7.356   2.238   0.140  1.00  0.00           H  
HETATM   36  H3  UNL     1       3.967   1.757  -0.350  1.00  0.00           H  
HETATM   37  H4  UNL     1       4.390   0.788  -2.233  1.00  0.00           H  
HETATM   38  H5  UNL     1       3.976   0.375   1.846  1.00  0.00           H  
HETATM   39  H6  UNL     1       3.694  -1.700  -0.145  1.00  0.00           H  
HETATM   40  H7  UNL     1       1.734  -0.239   1.814  1.00  0.00           H  
HETATM   41  H8  UNL     1       1.339   2.265   0.336  1.00  0.00           H  
HETATM   42  H9  UNL     1       1.296   1.876   2.079  1.00  0.00           H  
HETATM   43  H10 UNL     1       2.857   2.263   1.370  1.00  0.00           H  
HETATM   44  H11 UNL     1       1.648  -1.248  -0.479  1.00  0.00           H  
HETATM   45  H12 UNL     1       1.922   1.497  -1.536  1.00  0.00           H  
HETATM   46  H13 UNL     1       1.672  -0.132  -2.364  1.00  0.00           H  
HETATM   47  H14 UNL     1      -0.325   1.909  -1.350  1.00  0.00           H  
HETATM   48  H15 UNL     1      -0.193   1.024  -2.911  1.00  0.00           H  
HETATM   49  H16 UNL     1      -0.648  -1.045  -1.844  1.00  0.00           H  
HETATM   50  H17 UNL     1      -2.472   1.077  -1.797  1.00  0.00           H  
HETATM   51  H18 UNL     1      -2.681  -1.948  -1.841  1.00  0.00           H  
HETATM   52  H19 UNL     1      -2.621  -0.735  -3.099  1.00  0.00           H  
HETATM   53  H20 UNL     1      -4.821  -0.268  -3.102  1.00  0.00           H  
HETATM   54  H21 UNL     1      -4.955  -1.783  -2.167  1.00  0.00           H  
HETATM   55  H22 UNL     1      -5.042   1.081  -1.245  1.00  0.00           H  
HETATM   56  H23 UNL     1      -7.040  -0.013  -1.914  1.00  0.00           H  
HETATM   57  H24 UNL     1      -6.848  -1.342  -0.695  1.00  0.00           H  
HETATM   58  H25 UNL     1      -8.296   0.430   0.155  1.00  0.00           H  
HETATM   59  H26 UNL     1      -7.145   2.470   0.616  1.00  0.00           H  
HETATM   60  H27 UNL     1      -6.727  -0.814   1.622  1.00  0.00           H  
HETATM   61  H28 UNL     1      -7.233   0.426   3.276  1.00  0.00           H  
HETATM   62  H29 UNL     1      -4.990   1.653   1.035  1.00  0.00           H  
HETATM   63  H30 UNL     1      -4.589   0.425   2.316  1.00  0.00           H  
HETATM   64  H31 UNL     1      -3.688  -2.338   0.280  1.00  0.00           H  
HETATM   65  H32 UNL     1      -5.430  -2.038   0.634  1.00  0.00           H  
HETATM   66  H33 UNL     1      -4.179  -1.670   1.843  1.00  0.00           H  
HETATM   67  H34 UNL     1      -3.186   1.473   0.257  1.00  0.00           H  
HETATM   68  H35 UNL     1      -2.573   0.489   2.252  1.00  0.00           H  
HETATM   69  H36 UNL     1      -2.198  -1.100   1.569  1.00  0.00           H  
HETATM   70  H37 UNL     1      -0.773   1.464   0.955  1.00  0.00           H  
HETATM   71  H38 UNL     1      -0.299   0.216   2.172  1.00  0.00           H  
HETATM   72  H39 UNL     1      -0.157  -2.090   1.470  1.00  0.00           H  
HETATM   73  H40 UNL     1      -1.303  -2.286   0.083  1.00  0.00           H  
HETATM   74  H41 UNL     1       0.443  -2.410  -0.183  1.00  0.00           H  
HETATM   75  H42 UNL     1       7.649  -1.827  -1.241  1.00  0.00           H  
HETATM   76  H43 UNL     1       6.618  -0.625  -2.042  1.00  0.00           H  
HETATM   77  H44 UNL     1       5.899  -2.006  -1.049  1.00  0.00           H  
HETATM   78  H45 UNL     1       6.359  -2.104   1.247  1.00  0.00           H  
HETATM   79  H46 UNL     1       6.177  -0.461   2.094  1.00  0.00           H  
HETATM   80  H47 UNL     1       7.776  -1.209   1.752  1.00  0.00           H  
HETATM   81  H48 UNL     1       8.302   0.852  -0.957  1.00  0.00           H  
HETATM   82  H49 UNL     1       8.523   0.760   0.832  1.00  0.00           H  
HETATM   83  H50 UNL     1       8.893  -0.662  -0.267  1.00  0.00           H  
CONECT    1    2    2   34   35
CONECT    2    3   30
CONECT    3    4    5   36
CONECT    4   37
CONECT    5    6    7   38
CONECT    6   39
CONECT    7    8    9   40
CONECT    8   41   42   43
CONECT    9   10   28   44
CONECT   10   11   45   46
CONECT   11   12   47   48
CONECT   12   13   28   49
CONECT   13   14   25   50
CONECT   14   15   51   52
CONECT   15   16   53   54
CONECT   16   17   23   55
CONECT   17   18   56   57
CONECT   18   19   20   58
CONECT   19   59
CONECT   20   21   22   60
CONECT   21   61
CONECT   22   23   62   63
CONECT   23   24   25
CONECT   24   64   65   66
CONECT   25   26   67
CONECT   26   27   68   69
CONECT   27   28   70   71
CONECT   28   29
CONECT   29   72   73   74
CONECT   30   31   32   33
CONECT   31   75   76   77
CONECT   32   78   79   80
CONECT   33   81   82   83
END

HMDB0301797
     RDKit          3D
6-Deoxo-25-methyldolichosterone
 83 86  0  0  0  0  0  0  0  0999 V2000
    6.3031    2.0386    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8226    0.8023   -0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3606    0.6958   -0.2430 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1255    0.1450   -1.5087 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5870    0.0493    0.7864 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7902   -1.3532    0.7546 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1274    0.2814    0.9118 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8739    1.7814    1.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2589   -0.1509   -0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3756    0.5270   -1.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0680    0.9624   -1.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995   -0.1545   -1.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3423    0.1301   -1.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0287   -0.9151   -2.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4998   -0.7513   -2.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1278   -0.0196   -1.0136 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6141   -0.2948   -0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2156    0.6136    0.1087 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9289    1.9496   -0.2223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5729    0.2540    1.4333 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0909    1.0199    2.4764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1082    0.5976    1.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3883   -0.2392    0.2664 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3942   -1.6568    0.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0090    0.3579    0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2082   -0.0202    1.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7550    0.4186    1.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1771   -0.3933    0.0777 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3415   -1.8905    0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7691   -0.3197    0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6919   -1.2614   -1.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7240   -1.0606    1.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2086    0.2191   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6730    2.9257   -0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3563    2.2381    0.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9671    1.7569   -0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3900    0.7878   -2.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9764    0.3745    1.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -1.6999   -0.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7335   -0.2394    1.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3389    2.2652    0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2960    1.8764    2.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8574    2.2627    1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6480   -1.2478   -0.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9222    1.4966   -1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6716   -0.1323   -2.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3252    1.9090   -1.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1930    1.0243   -2.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6483   -1.0453   -1.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4724    1.0766   -1.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6811   -1.9481   -1.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6209   -0.7345   -3.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8208   -0.2678   -3.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9549   -1.7833   -2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0417    1.0812   -1.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0400   -0.0126   -1.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8480   -1.3422   -0.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2961    0.4297    0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1448    2.4699    0.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7270   -0.8141    1.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2333    0.4258    3.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9899    1.6528    1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5890    0.4247    2.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6881   -2.3380    0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4303   -2.0376    0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1794   -1.6701    1.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1862    1.4725    0.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5726    0.4886    2.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1983   -1.0996    1.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7727    1.4636    0.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2988    0.2163    2.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1574   -2.0899    1.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3026   -2.2862    0.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4435   -2.4100   -0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6490   -1.8274   -1.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6176   -0.6255   -2.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8987   -2.0063   -1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3591   -2.1043    1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1772   -0.4608    2.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7761   -1.2086    1.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3025    0.8519   -0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.7598    0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8929   -0.6615   -0.2673 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
  5  6  1  0
  5  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  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
  2 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 28  9  1  0
 28 12  1  0
 25 13  1  0
 23 16  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  6
  4 37  1  0
  5 38  1  1
  6 39  1  0
  7 40  1  1
  8 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  6
 17 56  1  0
 17 57  1  0
 18 58  1  1
 19 59  1  0
 20 60  1  1
 21 61  1  0
 22 62  1  0
 22 63  1  0
 24 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 29 72  1  0
 29 73  1  0
 29 74  1  0
 31 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  0
 32 79  1  0
 32 80  1  0
 33 81  1  0
 33 82  1  0
 33 83  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₉H₅₀O₄

Average Molecular Weight

462.7049

Monoisotopic Molecular Weight

462.370910088

IUPAC Name

(2S,4R,5S,7S,15S)-14-[(2S,3R,4R)-3,4-dihydroxy-6,6-dimethyl-5-methylideneheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-4,5-diol

Traditional Name

(2S,4R,5S,7S,15S)-14-[(2S,3R,4R)-3,4-dihydroxy-6,6-dimethyl-5-methylideneheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-4,5-diol

CAS Registry Number

Not Available

SMILES

[H][C@@]12CCC3C4CCC([C@H](C)[C@@H](O)[C@H](O)C(=C)C(C)(C)C)[C@@]4(C)CCC3[C@@]1(C)C[C@@H](O)[C@@H](O)C2

InChI Identifier

InChI=1S/C29H50O4/c1-16(25(32)26(33)17(2)27(3,4)5)20-10-11-21-19-9-8-18-14-23(30)24(31)15-29(18,7)22(19)12-13-28(20,21)6/h16,18-26,30-33H,2,8-15H2,1,3-7H3/t16-,18-,19?,20?,21?,22?,23-,24+,25+,26+,28+,29-/m0/s1

InChI Key

LCHQVKGTAJHVHI-DPRYMOCKSA-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

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

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

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	4	ALOGPS
logP	4.46	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	13.3	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	132.73 m³·mol⁻¹	ChemAxon
Polarizability	55.59 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
AllCCS	[M+H]+	216.25	32859911
AllCCS	[M+H-H2O]+	214.622	32859911
AllCCS	[M+Na]+	218.157	32859911
AllCCS	[M+NH4]+	217.735	32859911
AllCCS	[M-H]-	212.545	32859911
AllCCS	[M+Na-2H]-	215.104	32859911
AllCCS	[M+HCOO]-	218.07	32859911
DeepCCS	[M-2H]-	254.909	30932474
DeepCCS	[M+Na]+	229.304	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Deoxo-25-methyldolichosterone 10V, Positive-QTOF	splash10-03dj-0212900000-f31b5ac095efe1015884	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Deoxo-25-methyldolichosterone 20V, Positive-QTOF	splash10-03di-4918400000-3400354717dbe9094072	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Deoxo-25-methyldolichosterone 40V, Positive-QTOF	splash10-03di-5924100000-1638da89bb99676bdf32	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Deoxo-25-methyldolichosterone 10V, Negative-QTOF	splash10-03di-0001900000-b3f5efaa5289fd199f61	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Deoxo-25-methyldolichosterone 20V, Negative-QTOF	splash10-001i-9208700000-2a05a73154199fc10410	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Deoxo-25-methyldolichosterone 40V, Negative-QTOF	splash10-00lr-9104100000-a6308b2428010f280bfd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Deoxo-25-methyldolichosterone 10V, Negative-QTOF	splash10-03di-0000900000-2921011c7a251a52be11	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Deoxo-25-methyldolichosterone 20V, Negative-QTOF	splash10-03di-2202900000-44c180bb0ed73063f2e4	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Deoxo-25-methyldolichosterone 40V, Negative-QTOF	splash10-0o7j-0008900000-63a836856074530eafdd	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Deoxo-25-methyldolichosterone 10V, Positive-QTOF	splash10-0hft-0049300000-8b1cc8fb4f7e697ffbdc	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Deoxo-25-methyldolichosterone 20V, Positive-QTOF	splash10-1001-5169000000-8a9434be733e4cddddcc	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Deoxo-25-methyldolichosterone 40V, Positive-QTOF	splash10-052f-9110000000-9a60896490a43392dbda	2021-10-21	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

FDB001421

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

Not Available

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

Not Available

Showing metabocard for 6-Deoxo-25-methyldolichosterone (HMDB0301797)

MOL for HMDB0301797 (6-Deoxo-25-methyldolichosterone)

3D MOL for HMDB0301797 (6-Deoxo-25-methyldolichosterone)

3D SDF for HMDB0301797 (6-Deoxo-25-methyldolichosterone)

3D-SDF for HMDB0301797 (6-Deoxo-25-methyldolichosterone)

PDB for HMDB0301797 (6-Deoxo-25-methyldolichosterone)

3D PDB for HMDB0301797 (6-Deoxo-25-methyldolichosterone)

SMILES for HMDB0301797 (6-Deoxo-25-methyldolichosterone)

INCHI for HMDB0301797 (6-Deoxo-25-methyldolichosterone)

Structure for HMDB0301797 (6-Deoxo-25-methyldolichosterone)

3D Structure for HMDB0301797 (6-Deoxo-25-methyldolichosterone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra