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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-22 21:08:49 UTC

Update Date

2021-09-22 21:08:49 UTC

HMDB ID

HMDB0301793

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Deoxy-25-Methyldolichosterone

Description

2-deoxy-25-methyldolichosterone belongs to trihydroxy bile acids, alcohols and derivatives class of compounds. Those are prenol lipids structurally characterized by a bile acid or alcohol which bears three hydroxyl groups. 2-deoxy-25-methyldolichosterone is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 2-deoxy-25-methyldolichosterone can be found in common bean, green bean, and yellow wax bean, which makes 2-deoxy-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 02241212142D          

 38 41  0  0  0  0            999 V2000
   -4.3018   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0163   -1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0163   -2.0036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3018   -2.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5873   -2.0036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5873   -1.1786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8729   -0.7661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8729   -2.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1584   -2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1584   -1.1786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1584    0.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8729    0.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4439   -0.7661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4439    0.0590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6593    0.3139    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6593   -1.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1744   -0.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7307   -2.4161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5667   -2.8283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8729   -3.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5652   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8729   -1.5911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4439   -1.5911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4439    0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4967    1.1538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3237    1.0676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9817    0.4864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8021    0.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1377    1.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2870   -0.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9582    1.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8001    1.9348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4733    2.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0382    1.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6461   -0.2673    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
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  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
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 14 13  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
  3 18  1  6  0  0  0
  5 19  1  6  0  0  0
  8 20  2  0  0  0  0
  6 21  1  1  0  0  0
  7 22  1  6  0  0  0
 10 23  1  1  0  0  0
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 14 25  1  1  0  0  0
 15 17  1  0  0  0  0
 27 15  1  0  0  0  0
 26 27  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
 15 35  1  6  0  0  0
 27 36  1  6  0  0  0
 26 37  1  1  0  0  0
 28 38  1  1  0  0  0
M  END

HMDB0301793
     RDKit          3D
2-Deoxy-25-Methyldolichosterone
 81 84  0  0  0  0  0  0  0  0999 V2000
   -6.0789    0.0372   -1.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6374    0.3574   -0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1944    0.1316    0.0038 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2589   -0.5781    1.2003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5128   -0.6324   -1.0193 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2813   -1.8411   -1.2053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1180   -1.1444   -0.8226 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7939   -1.8736   -2.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0950   -0.3055   -0.2593 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3176    0.1587    1.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0757    0.5323    1.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9546    0.3519    0.5403 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3961    0.1844    0.8319 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8734    1.3286    1.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1777    1.8841    1.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5361    2.9309    1.7438 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0771    1.2740    0.2352 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4707    1.0575    0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0801    2.4023    0.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6545    0.2302    1.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4623   -0.3995   -2.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1303    0.1882   -1.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8389    1.1889    0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9733   -1.5058    1.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5912   -0.1045   -2.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9061   -2.5565   -0.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2618   -2.0212   -0.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7585   -2.1001   -2.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347   -2.8608   -1.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6741   -0.7510    1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1241    1.9350   -0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1030   -1.4305   -0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9229    1.0467   -1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8136   -2.0105   -0.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9558   -2.8729    0.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6026   -2.3530    1.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  3
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  5  7  1  0
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  2 30  1  0
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 22 60  1  0
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 29 70  1  0
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 31 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 32 78  1  0
 33 79  1  0
 33 80  1  0
 33 81  1  0
M  END


  Mrv0541 02241212142D          

 38 41  0  0  0  0            999 V2000
   -4.3018   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0163   -1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0163   -2.0036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3018   -2.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5873   -2.0036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.1377    1.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2870   -0.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9582    1.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8001    1.9348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4733    2.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0773    0.3139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0382    1.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6219    1.8918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461   -0.2673    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
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
  3 18  1  6  0  0  0
  5 19  1  6  0  0  0
  8 20  2  0  0  0  0
  6 21  1  1  0  0  0
  7 22  1  6  0  0  0
 10 23  1  1  0  0  0
 13 24  1  6  0  0  0
 14 25  1  1  0  0  0
 15 17  1  0  0  0  0
 27 15  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
 15 35  1  6  0  0  0
 27 36  1  6  0  0  0
 26 37  1  1  0  0  0
 28 38  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0301793

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O4/c1-16(25(32)26(33)17(2)27(3,4)5)20-8-9-21-19-15-24(31)23-14-18(30)10-12-29(23,7)22(19)11-13-28(20,21)6/h16,18-23,25-26,30,32-33H,2,8-15H2,1,3-7H3/t16-,18+,19-,20+,21-,22-,23+,25+,26+,28+,29+/m0/s1

> <INCHI_KEY>
VWEHHIHNZFXYIU-DFEYTUJKSA-N

> <FORMULA>
C29H48O4

> <MOLECULAR_WEIGHT>
460.689

> <EXACT_MASS>
460.355260024

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
55.05317314662307

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5R,7S,10S,11S,14R,15S)-14-[(2S,3R,4R)-3,4-dihydroxy-6,6-dimethyl-5-methylideneheptan-2-yl]-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-one

> <ALOGPS_LOGP>
3.95

> <JCHEM_LOGP>
4.606877429999998

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.74375806180987

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.426396852027324

> <JCHEM_PKA_STRONGEST_BASIC>
-2.696313461282922

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
132.035

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5R,7S,10S,11S,14R,15S)-14-[(2S,3R,4R)-3,4-dihydroxy-6,6-dimethyl-5-methylideneheptan-2-yl]-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301793
     RDKit          3D
2-Deoxy-25-Methyldolichosterone
 81 84  0  0  0  0  0  0  0  0999 V2000
   -6.0789    0.0372   -1.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6374    0.3574   -0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1944    0.1316    0.0038 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2589   -0.5781    1.2003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5128   -0.6324   -1.0193 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2813   -1.8411   -1.2053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1180   -1.1444   -0.8226 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7939   -1.8736   -2.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0950   -0.3055   -0.2593 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3176    0.1587    1.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0757    0.5323    1.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9546    0.3519    0.5403 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3961    0.1844    0.8319 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8734    1.3286    1.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1777    1.8841    1.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5361    2.9309    1.7438 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0771    1.2740    0.2352 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4707    1.0575    0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3293    0.6968   -0.4805 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5518    1.8539   -1.2277 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7852   -0.4232   -1.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3175   -0.3936   -1.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5446   -0.0655   -0.2639 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8131   -1.1030    0.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0929    0.1344   -0.5378 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5347   -1.0481   -1.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0375   -1.0395   -1.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3039   -0.8532   -0.1496 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4020   -2.0009    0.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5631    0.9971    0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9318    1.1059   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0801    2.4023    0.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6545    0.2302    1.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4623   -0.3995   -2.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1303    0.1882   -1.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8389    1.1889    0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9733   -1.5058    1.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5912   -0.1045   -2.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9061   -2.5565   -0.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2618   -2.0212   -0.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7585   -2.1001   -2.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347   -2.8608   -1.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2682   -1.1943   -2.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9630    0.6448   -0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0059    0.9717    1.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6423   -0.6997    1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3238   -0.0245    2.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0570    1.6155    1.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8391    1.2214   -0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6741   -0.7510    1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0852    2.1304    1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0133    0.9978    2.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1241    1.9350   -0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8986    2.0057    1.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5421    0.3173    1.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3223    0.3849   -0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5254    2.6127   -0.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2781   -0.3605   -2.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1030   -1.4305   -0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9907    0.3100   -2.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9954   -1.4261   -1.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8803   -1.4347    0.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2030   -2.0058    0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7161   -0.6811    1.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9229    1.0467   -1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9777   -1.0649   -2.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8136   -2.0105   -0.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8245   -1.9628   -1.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7992   -0.1949   -2.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9558   -2.8729    0.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6026   -2.3530    1.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9510   -1.7591    1.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9017    1.7511   -0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3493    0.1037   -0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6085    1.5877    0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2125    2.3524    1.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6971    2.8053   -0.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9089    3.0135    1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5739    0.5922    2.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7686   -0.8406    1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8130    0.4910    2.5842 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  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
  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 17  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  1
  4 37  1  0
  5 38  1  6
  6 39  1  0
  7 40  1  1
  8 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  6
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  6
 13 50  1  1
 14 51  1  0
 14 52  1  0
 17 53  1  6
 18 54  1  0
 18 55  1  0
 19 56  1  1
 20 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 22 61  1  0
 24 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  6
 26 66  1  0
 26 67  1  0
 27 68  1  0
 27 69  1  0
 29 70  1  0
 29 71  1  0
 29 72  1  0
 31 73  1  0
 31 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 32 78  1  0
 33 79  1  0
 33 80  1  0
 33 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      -8.030  -1.430   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.364  -2.200   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.364  -3.740   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.030  -4.510   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.696  -3.740   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.696  -2.200   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.363  -1.430   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.363  -4.510   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.029  -3.740   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.029  -2.200   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.029   0.880   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.363   0.110   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.695  -1.430   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.695   0.110   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.231   0.586   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.231  -1.906   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.326  -0.660   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0     -10.697  -4.510   0.000  0.00  0.00           O+0
HETATM   19  H   UNK     0      -6.658  -5.279   0.000  0.00  0.00           H+0
HETATM   20  O   UNK     0      -5.363  -6.050   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -6.655  -0.385   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0      -5.363  -2.970   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0      -4.029  -0.660   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0      -2.695  -2.970   0.000  0.00  0.00           H+0
HETATM   25  C   UNK     0      -2.695   1.650   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.927   2.154   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.604   1.993   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.833   0.908   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.364   1.069   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.990   2.476   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.269  -0.177   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.522   2.637   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.360   3.612   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.617   3.883   0.000  0.00  0.00           C+0
HETATM   35  H   UNK     0       0.144   0.586   0.000  0.00  0.00           H+0
HETATM   36  C   UNK     0      -1.938   2.763   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.161   3.531   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       1.206  -0.499   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   18                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8   19                                             
CONECT    6    1    7    5   21                                             
CONECT    7    6   10   12   22                                             
CONECT    8    5    9   20                                                  
CONECT    9    8   10                                                       
CONECT   10    9   13    7   23                                             
CONECT   11   12   14                                                       
CONECT   12    7   11                                                       
CONECT   13   10   14   16   24                                             
CONECT   14   11   15   13   25                                             
CONECT   15   14   17   27   35                                             
CONECT   16   13   17                                                       
CONECT   17   16   15                                                       
CONECT   18    3                                                            
CONECT   19    5                                                            
CONECT   20    8                                                            
CONECT   21    6                                                            
CONECT   22    7                                                            
CONECT   23   10                                                            
CONECT   24   13                                                            
CONECT   25   14                                                            
CONECT   26   27   28   37                                                  
CONECT   27   15   26   36                                                  
CONECT   28   26   29   38                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29   32   33   34                                             
CONECT   31   29                                                            
CONECT   32   30                                                            
CONECT   33   30                                                            
CONECT   34   30                                                            
CONECT   35   15                                                            
CONECT   36   27                                                            
CONECT   37   26                                                            
CONECT   38   28                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

COMPND    HMDB0301793
HETATM    1  C1  UNL     1      -6.079   0.037  -1.551  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.637   0.357  -0.376  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.194   0.132   0.004  1.00  0.00           C  
HETATM    4  O1  UNL     1      -4.259  -0.578   1.200  1.00  0.00           O  
HETATM    5  C4  UNL     1      -3.513  -0.632  -1.019  1.00  0.00           C  
HETATM    6  O2  UNL     1      -4.281  -1.841  -1.205  1.00  0.00           O  
HETATM    7  C5  UNL     1      -2.118  -1.144  -0.823  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.794  -1.874  -2.106  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.095  -0.306  -0.259  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.318   0.159   1.148  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.076   0.532   1.716  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.955   0.352   0.540  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.396   0.184   0.832  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.873   1.329   1.657  1.00  0.00           C  
HETATM   15  C13 UNL     1       4.178   1.884   1.230  1.00  0.00           C  
HETATM   16  O3  UNL     1       4.536   2.931   1.744  1.00  0.00           O  
HETATM   17  C14 UNL     1       5.077   1.274   0.235  1.00  0.00           C  
HETATM   18  C15 UNL     1       6.471   1.058   0.709  1.00  0.00           C  
HETATM   19  C16 UNL     1       7.329   0.697  -0.481  1.00  0.00           C  
HETATM   20  O4  UNL     1       7.552   1.854  -1.228  1.00  0.00           O  
HETATM   21  C17 UNL     1       6.785  -0.423  -1.297  1.00  0.00           C  
HETATM   22  C18 UNL     1       5.318  -0.394  -1.519  1.00  0.00           C  
HETATM   23  C19 UNL     1       4.545  -0.065  -0.264  1.00  0.00           C  
HETATM   24  C20 UNL     1       4.813  -1.103   0.800  1.00  0.00           C  
HETATM   25  C21 UNL     1       3.093   0.134  -0.538  1.00  0.00           C  
HETATM   26  C22 UNL     1       2.535  -1.048  -1.239  1.00  0.00           C  
HETATM   27  C23 UNL     1       1.037  -1.039  -1.418  1.00  0.00           C  
HETATM   28  C24 UNL     1       0.304  -0.853  -0.150  1.00  0.00           C  
HETATM   29  C25 UNL     1       0.402  -2.001   0.811  1.00  0.00           C  
HETATM   30  C26 UNL     1      -6.563   0.997   0.598  1.00  0.00           C  
HETATM   31  C27 UNL     1      -7.932   1.106  -0.002  1.00  0.00           C  
HETATM   32  C28 UNL     1      -6.080   2.402   0.893  1.00  0.00           C  
HETATM   33  C29 UNL     1      -6.655   0.230   1.894  1.00  0.00           C  
HETATM   34  H1  UNL     1      -5.462  -0.399  -2.319  1.00  0.00           H  
HETATM   35  H2  UNL     1      -7.130   0.188  -1.860  1.00  0.00           H  
HETATM   36  H3  UNL     1      -3.839   1.189   0.133  1.00  0.00           H  
HETATM   37  H4  UNL     1      -3.973  -1.506   1.123  1.00  0.00           H  
HETATM   38  H5  UNL     1      -3.591  -0.105  -2.017  1.00  0.00           H  
HETATM   39  H6  UNL     1      -3.906  -2.556  -0.640  1.00  0.00           H  
HETATM   40  H7  UNL     1      -2.262  -2.021  -0.078  1.00  0.00           H  
HETATM   41  H8  UNL     1      -2.758  -2.100  -2.608  1.00  0.00           H  
HETATM   42  H9  UNL     1      -1.335  -2.861  -1.948  1.00  0.00           H  
HETATM   43  H10 UNL     1      -1.268  -1.194  -2.790  1.00  0.00           H  
HETATM   44  H11 UNL     1      -0.963   0.645  -0.886  1.00  0.00           H  
HETATM   45  H12 UNL     1      -2.006   0.972   1.312  1.00  0.00           H  
HETATM   46  H13 UNL     1      -1.642  -0.700   1.793  1.00  0.00           H  
HETATM   47  H14 UNL     1       0.324  -0.024   2.614  1.00  0.00           H  
HETATM   48  H15 UNL     1       0.057   1.616   1.979  1.00  0.00           H  
HETATM   49  H16 UNL     1       0.839   1.221  -0.151  1.00  0.00           H  
HETATM   50  H17 UNL     1       2.674  -0.751   1.335  1.00  0.00           H  
HETATM   51  H18 UNL     1       2.085   2.130   1.730  1.00  0.00           H  
HETATM   52  H19 UNL     1       3.013   0.998   2.728  1.00  0.00           H  
HETATM   53  H20 UNL     1       5.124   1.935  -0.666  1.00  0.00           H  
HETATM   54  H21 UNL     1       6.899   2.006   1.129  1.00  0.00           H  
HETATM   55  H22 UNL     1       6.542   0.317   1.532  1.00  0.00           H  
HETATM   56  H23 UNL     1       8.322   0.385  -0.082  1.00  0.00           H  
HETATM   57  H24 UNL     1       7.525   2.613  -0.589  1.00  0.00           H  
HETATM   58  H25 UNL     1       7.278  -0.360  -2.312  1.00  0.00           H  
HETATM   59  H26 UNL     1       7.103  -1.431  -0.910  1.00  0.00           H  
HETATM   60  H27 UNL     1       4.991   0.310  -2.313  1.00  0.00           H  
HETATM   61  H28 UNL     1       4.995  -1.426  -1.824  1.00  0.00           H  
HETATM   62  H29 UNL     1       5.880  -1.435   0.723  1.00  0.00           H  
HETATM   63  H30 UNL     1       4.203  -2.006   0.706  1.00  0.00           H  
HETATM   64  H31 UNL     1       4.716  -0.681   1.836  1.00  0.00           H  
HETATM   65  H32 UNL     1       2.923   1.047  -1.107  1.00  0.00           H  
HETATM   66  H33 UNL     1       2.978  -1.065  -2.276  1.00  0.00           H  
HETATM   67  H34 UNL     1       2.814  -2.011  -0.787  1.00  0.00           H  
HETATM   68  H35 UNL     1       0.825  -1.963  -1.988  1.00  0.00           H  
HETATM   69  H36 UNL     1       0.799  -0.195  -2.093  1.00  0.00           H  
HETATM   70  H37 UNL     1       0.956  -2.873   0.365  1.00  0.00           H  
HETATM   71  H38 UNL     1      -0.603  -2.353   1.168  1.00  0.00           H  
HETATM   72  H39 UNL     1       0.951  -1.759   1.746  1.00  0.00           H  
HETATM   73  H40 UNL     1      -7.902   1.751  -0.904  1.00  0.00           H  
HETATM   74  H41 UNL     1      -8.349   0.104  -0.293  1.00  0.00           H  
HETATM   75  H42 UNL     1      -8.608   1.588   0.751  1.00  0.00           H  
HETATM   76  H43 UNL     1      -5.212   2.352   1.569  1.00  0.00           H  
HETATM   77  H44 UNL     1      -5.697   2.805  -0.076  1.00  0.00           H  
HETATM   78  H45 UNL     1      -6.909   3.014   1.271  1.00  0.00           H  
HETATM   79  H46 UNL     1      -7.574   0.592   2.411  1.00  0.00           H  
HETATM   80  H47 UNL     1      -6.769  -0.841   1.733  1.00  0.00           H  
HETATM   81  H48 UNL     1      -5.813   0.491   2.584  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   16   17
CONECT   17   18   23   53
CONECT   18   19   54   55
CONECT   19   20   21   56
CONECT   20   57
CONECT   21   22   58   59
CONECT   22   23   60   61
CONECT   23   24   25
CONECT   24   62   63   64
CONECT   25   26   65
CONECT   26   27   66   67
CONECT   27   28   68   69
CONECT   28   29
CONECT   29   70   71   72
CONECT   30   31   32   33
CONECT   31   73   74   75
CONECT   32   76   77   78
CONECT   33   79   80   81
END

HMDB0301793
     RDKit          3D
2-Deoxy-25-Methyldolichosterone
 81 84  0  0  0  0  0  0  0  0999 V2000
   -6.0789    0.0372   -1.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6374    0.3574   -0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1944    0.1316    0.0038 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2589   -0.5781    1.2003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5128   -0.6324   -1.0193 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2813   -1.8411   -1.2053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1180   -1.1444   -0.8226 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7939   -1.8736   -2.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0950   -0.3055   -0.2593 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3176    0.1587    1.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0757    0.5323    1.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9546    0.3519    0.5403 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3961    0.1844    0.8319 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8734    1.3286    1.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1777    1.8841    1.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5361    2.9309    1.7438 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0771    1.2740    0.2352 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4707    1.0575    0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3293    0.6968   -0.4805 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5518    1.8539   -1.2277 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7852   -0.4232   -1.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3175   -0.3936   -1.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5446   -0.0655   -0.2639 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8131   -1.1030    0.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0929    0.1344   -0.5378 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5347   -1.0481   -1.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0375   -1.0395   -1.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3039   -0.8532   -0.1496 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4020   -2.0009    0.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5631    0.9971    0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9318    1.1059   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0801    2.4023    0.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6545    0.2302    1.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4623   -0.3995   -2.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1303    0.1882   -1.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8389    1.1889    0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9733   -1.5058    1.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5912   -0.1045   -2.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9061   -2.5565   -0.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2618   -2.0212   -0.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7585   -2.1001   -2.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347   -2.8608   -1.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2682   -1.1943   -2.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9630    0.6448   -0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0059    0.9717    1.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6423   -0.6997    1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3238   -0.0245    2.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0570    1.6155    1.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8391    1.2214   -0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6741   -0.7510    1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0852    2.1304    1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0133    0.9978    2.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1241    1.9350   -0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8986    2.0057    1.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5421    0.3173    1.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3223    0.3849   -0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5254    2.6127   -0.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2781   -0.3605   -2.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1030   -1.4305   -0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9907    0.3100   -2.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9954   -1.4261   -1.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8803   -1.4347    0.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2030   -2.0058    0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7161   -0.6811    1.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9229    1.0467   -1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9777   -1.0649   -2.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8136   -2.0105   -0.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8245   -1.9628   -1.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7992   -0.1949   -2.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9558   -2.8729    0.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6026   -2.3530    1.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9510   -1.7591    1.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9017    1.7511   -0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3493    0.1037   -0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6085    1.5877    0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2125    2.3524    1.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6971    2.8053   -0.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9089    3.0135    1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5739    0.5922    2.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7686   -0.8406    1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8130    0.4910    2.5842 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  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
  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 17  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  1
  4 37  1  0
  5 38  1  6
  6 39  1  0
  7 40  1  1
  8 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  6
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  6
 13 50  1  1
 14 51  1  0
 14 52  1  0
 17 53  1  6
 18 54  1  0
 18 55  1  0
 19 56  1  1
 20 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 22 61  1  0
 24 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  6
 26 66  1  0
 26 67  1  0
 27 68  1  0
 27 69  1  0
 29 70  1  0
 29 71  1  0
 29 72  1  0
 31 73  1  0
 31 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 32 78  1  0
 33 79  1  0
 33 80  1  0
 33 81  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₉H₄₈O₄

Average Molecular Weight

460.689

Monoisotopic Molecular Weight

460.355260024

IUPAC Name

(1S,2R,5R,7S,10S,11S,14R,15S)-14-[(2S,3R,4R)-3,4-dihydroxy-6,6-dimethyl-5-methylideneheptan-2-yl]-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-one

Traditional Name

(1S,2R,5R,7S,10S,11S,14R,15S)-14-[(2S,3R,4R)-3,4-dihydroxy-6,6-dimethyl-5-methylideneheptan-2-yl]-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-one

CAS Registry Number

121044-89-1

SMILES

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

InChI Identifier

InChI=1S/C29H48O4/c1-16(25(32)26(33)17(2)27(3,4)5)20-8-9-21-19-15-24(31)23-14-18(30)10-12-29(23,7)22(19)11-13-28(20,21)6/h16,18-23,25-26,30,32-33H,2,8-15H2,1,3-7H3/t16-,18+,19-,20+,21-,22-,23+,25+,26+,28+,29+/m0/s1

InChI Key

VWEHHIHNZFXYIU-DFEYTUJKSA-N

Chemical Taxonomy

Description

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

Trihydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Ergosterol-skeleton
Ergostane-skeleton
Ecdysteroid
Trihydroxy bile acid, alcohol, or derivatives
23-hydroxysteroid
22-hydroxysteroid
3-hydroxysteroid
Hydroxysteroid
Oxosteroid
6-oxosteroid
3-alpha-hydroxysteroid
Cyclic alcohol
Ketone
Secondary alcohol
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0301793)

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	3.95	ALOGPS
logP	4.61	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	13.43	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	132.04 m³·mol⁻¹	ChemAxon
Polarizability	55.05 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]+	214.277	32859911
AllCCS	[M+H-H2O]+	212.636	32859911
AllCCS	[M+Na]+	216.201	32859911
AllCCS	[M+NH4]+	215.775	32859911
AllCCS	[M-H]-	212.568	32859911
AllCCS	[M+Na-2H]-	215.04	32859911
AllCCS	[M+HCOO]-	217.909	32859911
DeepCCS	[M-2H]-	239.05	30932474
DeepCCS	[M+Na]+	213.194	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Deoxy-25-Methyldolichosterone,4TMS,isomer #1	C=C([C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(O[Si](C)(C)C)=C4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)(C)C	3428.1	Semi standard non polar	33892256
2-Deoxy-25-Methyldolichosterone,4TMS,isomer #1	C=C([C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(O[Si](C)(C)C)=C4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)(C)C	3736.7	Standard non polar	33892256
2-Deoxy-25-Methyldolichosterone,4TMS,isomer #1	C=C([C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(O[Si](C)(C)C)=C4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)(C)C	3733.5	Standard polar	33892256
2-Deoxy-25-Methyldolichosterone,4TMS,isomer #2	C=C([C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=C(O[Si](C)(C)C)[C@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)(C)C	3470.2	Semi standard non polar	33892256
2-Deoxy-25-Methyldolichosterone,4TMS,isomer #2	C=C([C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=C(O[Si](C)(C)C)[C@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)(C)C	3524.4	Standard non polar	33892256
2-Deoxy-25-Methyldolichosterone,4TMS,isomer #2	C=C([C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=C(O[Si](C)(C)C)[C@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)(C)C	3697.9	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Deoxy-25-Methyldolichosterone 10V, Positive-QTOF	splash10-03dl-0111900000-67155e45cf216b746317	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Deoxy-25-Methyldolichosterone 20V, Positive-QTOF	splash10-03di-4936600000-effb7aad45f62d521d23	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Deoxy-25-Methyldolichosterone 40V, Positive-QTOF	splash10-03di-4912100000-e1e56c201d20bfaf69ab	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Deoxy-25-Methyldolichosterone 10V, Negative-QTOF	splash10-0a4i-0000900000-3dc7990e6df72af63765	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Deoxy-25-Methyldolichosterone 20V, Negative-QTOF	splash10-001i-9316700000-ba97ac924caa225db678	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Deoxy-25-Methyldolichosterone 40V, Negative-QTOF	splash10-001i-9103000000-c825f4b4e57df6736e00	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Deoxy-25-Methyldolichosterone 10V, Positive-QTOF	splash10-00kb-1096300000-0b80a22317811e70b50d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Deoxy-25-Methyldolichosterone 20V, Positive-QTOF	splash10-00kb-2098000000-aa2f0feac9fab83b4462	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Deoxy-25-Methyldolichosterone 40V, Positive-QTOF	splash10-052f-9610000000-cf7d71e9fc826d088594	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Deoxy-25-Methyldolichosterone 10V, Negative-QTOF	splash10-0a4i-0000900000-e335064c68e11c3dc3d7	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Deoxy-25-Methyldolichosterone 20V, Negative-QTOF	splash10-0900-4904700000-644aff6194624c61685e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Deoxy-25-Methyldolichosterone 40V, Negative-QTOF	splash10-0a4i-2208900000-02a0a4eb550b85a4edd1	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

FDB001417

KNApSAcK ID

Not Available

Chemspider ID

59696186

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14607938

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 2-Deoxy-25-Methyldolichosterone (HMDB0301793)

MOL for HMDB0301793 (2-Deoxy-25-Methyldolichosterone)

3D MOL for HMDB0301793 (2-Deoxy-25-Methyldolichosterone)

3D SDF for HMDB0301793 (2-Deoxy-25-Methyldolichosterone)

3D-SDF for HMDB0301793 (2-Deoxy-25-Methyldolichosterone)

PDB for HMDB0301793 (2-Deoxy-25-Methyldolichosterone)

3D PDB for HMDB0301793 (2-Deoxy-25-Methyldolichosterone)

SMILES for HMDB0301793 (2-Deoxy-25-Methyldolichosterone)

INCHI for HMDB0301793 (2-Deoxy-25-Methyldolichosterone)

Structure for HMDB0301793 (2-Deoxy-25-Methyldolichosterone)

3D Structure for HMDB0301793 (2-Deoxy-25-Methyldolichosterone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra