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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:09:00 UTC

Update Date

2022-03-07 02:54:04 UTC

HMDB ID

HMDB0034336

Secondary Accession Numbers

HMDB34336

Metabolite Identification

Common Name

Dolichosterone

Description

Dolichosterone 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. Dolichosterone is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 05061307442D          

 33 36  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
   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
   13.9475   -1.3695    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
   13.3955   -1.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2828   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   15.0094   -2.3257    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
   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
    9.1394   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   15.3065   -0.9280    0.0000 O   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
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 15  3  2  0  0  0  0
 15 14  1  0  0  0  0
 16  4  1  0  0  0  0
 17 11  1  0  0  0  0
 18  7  1  0  0  0  0
 18 16  1  0  0  0  0
 19  8  1  0  0  0  0
 19 17  1  0  0  0  0
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 21 12  1  0  0  0  0
 22 11  1  0  0  0  0
 22 21  1  0  0  0  0
 23 12  1  0  0  0  0
 24 13  1  0  0  0  0
 24 23  1  0  0  0  0
 25 15  1  0  0  0  0
 26 16  1  0  0  0  0
 26 25  1  0  0  0  0
 27  5  1  0  0  0  0
 27 10  1  0  0  0  0
 27 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28  6  1  0  0  0  0
 28 13  1  0  0  0  0
 28 20  1  0  0  0  0
 28 21  1  0  0  0  0
 29 22  2  0  0  0  0
 30 23  1  0  0  0  0
 31 24  1  0  0  0  0
 32 25  1  0  0  0  0
 33 26  1  0  0  0  0
M  END

HMDB0034336
     RDKit          3D
Dolichosterone
 79 82  0  0  0  0  0  0  0  0999 V2000
    5.5707    0.5453   -2.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4956    0.2073   -1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6158    0.5617   -0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7631    1.2069   -0.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3398    1.5017    0.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2770   -0.5201   -0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7171   -1.7597   -0.0951 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4768    0.2598    0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0769    1.5038   -0.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2369   -0.4834    0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7791   -1.7047    1.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2918   -0.8251   -0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7919    0.3648   -0.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2826   -0.2636   -1.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8645   -1.3868   -0.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9995   -2.3072    1.2494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8185   -0.3083   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1454    0.1602    0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5159    1.3807   -0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1512    2.3498    0.4540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3632    1.9352   -1.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    3.2802   -1.4050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0577    1.9383   -0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7682    0.6811    0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9652    1.1227    1.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3627    0.1694    0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0487   -1.5246    0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3933   -3.0211    0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2299    2.1692    1.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8526    0.1893    1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2071   -1.9294    2.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9063   -2.5872    0.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8344   -1.4644   -0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5002    1.2057   -0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7028   -0.6862   -1.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5843   -2.6969   -1.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7334   -2.9677    0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8647   -0.2954   -1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1876    0.3810    1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8715   -0.6815    0.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2813    1.0478   -1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1999    2.0041    1.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2892    1.4425   -2.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6681    3.2946   -1.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9236    2.8632    0.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2415   -0.1279    2.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1001   -0.8886    2.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -2.0336    1.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1674   -3.3089   -0.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6698   -3.3224    1.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
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  3  4  1  0
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  2  6  1  0
  6  7  1  0
  6  8  1  0
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  8 10  1  0
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 30 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
 33 77  1  0
 33 78  1  0
 33 79  1  0
M  END


  Mrv0541 05061307442D          

 33 36  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
   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
   13.9475   -1.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 20  1  0  0  0  0
 28 21  1  0  0  0  0
 29 22  2  0  0  0  0
 30 23  1  0  0  0  0
 31 24  1  0  0  0  0
 32 25  1  0  0  0  0
 33 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034336

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(=C)C(O)C(O)C(C)C1CCC2C3CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H46O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14,16-21,23-26,30-33H,3,7-13H2,1-2,4-6H3

> <INCHI_KEY>
CYPKCRFYMBXYBU-UHFFFAOYSA-N

> <FORMULA>
C28H46O5

> <MOLECULAR_WEIGHT>
462.6618

> <EXACT_MASS>
462.334524582

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
54.566613087770214

> <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)-4,5-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-one

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
3.231926703000001

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.973368297020265

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.305617015583547

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1530299910083173

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
128.92139999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-(3,4-dihydroxy-6-methyl-5-methylideneheptan-2-yl)-4,5-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034336
     RDKit          3D
Dolichosterone
 79 82  0  0  0  0  0  0  0  0999 V2000
    5.5707    0.5453   -2.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4956    0.2073   -1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6158    0.5617   -0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7631    1.2069   -0.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3398    1.5017    0.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2770   -0.5201   -0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7171   -1.7597   -0.0951 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4768    0.2598    0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0769    1.5038   -0.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2369   -0.4834    0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7791   -1.7047    1.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2918   -0.8251   -0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7919    0.3648   -0.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2826   -0.2636   -1.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8645   -1.3868   -0.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2926   -1.0536   -0.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1733   -2.1716   -0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4117   -1.6375    0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9995   -2.3072    1.2494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8185   -0.3083   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1454    0.1602    0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5159    1.3807   -0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1512    2.3498    0.4540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3632    1.9352   -1.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    3.2802   -1.4050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0577    1.9383   -0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7682    0.6811    0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9652    1.1227    1.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3627    0.1694    0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5627    0.0063    1.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5903   -1.1334    1.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0487   -1.5246    0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3933   -3.0211    0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7655    0.3088   -3.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4353    1.0529   -2.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225   -0.3491    0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5992    1.3471   -0.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4714    2.1763   -1.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1417    0.5517   -1.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2030    0.9887    1.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2299    2.1692    1.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5371    2.2032    0.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6869   -0.8286   -1.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5452   -1.6004    0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0690    0.4456    1.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070    2.1310    0.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8526    0.1893    1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8068   -1.4515    2.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2071   -1.9294    2.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9063   -2.5872    0.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8344   -1.4644   -0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5448    0.7598   -1.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5002    1.2057   -0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0352    0.4306   -2.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2079   -0.6989   -2.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8877   -2.3101   -1.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7028   -0.6862   -1.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5843   -2.6969   -1.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7334   -2.9677    0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8647   -0.2954   -1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1876    0.3810    1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8715   -0.6815    0.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2813    1.0478   -1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1999    2.0041    1.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2892    1.4425   -2.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6681    3.2946   -1.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2531    1.9927   -1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9236    2.8632    0.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8249    1.8540    1.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0790    1.7195    2.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2229    0.3028    2.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8613    0.9822   -0.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0102    0.9629    1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2415   -0.1279    2.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1001   -0.8886    2.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -2.0336    1.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1674   -3.3089   -0.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4967   -3.6528   -0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6698   -3.3224    1.3172 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  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 12  1  0
 32 15  1  0
 29 16  1  0
 27 20  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 23 64  1  0
 24 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 28 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
 33 77  1  0
 33 78  1  0
 33 79  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      21.222  -2.367   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.729  -2.047   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.450  -6.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.944  -5.990   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.035  -2.556   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.524  -4.661   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      27.463  -6.950   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.393  -4.669   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.726  -3.899   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.727  -4.669   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      25.005  -3.701   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.061  -3.899   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      23.499  -3.381   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      25.481  -5.166   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      28.018  -4.341   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      27.542  -2.877   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      28.572  -1.732   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      31.506  -6.446   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      29.445  -8.735   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      17.060  -6.209   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      18.394  -2.359   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   14                                                            
CONECT    3   15                                                            
CONECT    4   16                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7    8   18                                                       
CONECT    8    7   19                                                       
CONECT    9   10   20                                                       
CONECT   10    9   27                                                       
CONECT   11   17   22                                                       
CONECT   12   21   23                                                       
CONECT   13   24   28                                                       
CONECT   14    1    2   15                                                  
CONECT   15    3   14   25                                                  
CONECT   16    4   18   26                                                  
CONECT   17   11   19   20                                                  
CONECT   18    7   16   27                                                  
CONECT   19    8   17   27                                                  
CONECT   20    9   17   28                                                  
CONECT   21   12   22   28                                                  
CONECT   22   11   21   29                                                  
CONECT   23   12   24   30                                                  
CONECT   24   13   23   31                                                  
CONECT   25   15   26   32                                                  
CONECT   26   16   25   33                                                  
CONECT   27    5   10   18   19                                             
CONECT   28    6   13   20   21                                             
CONECT   29   22                                                            
CONECT   30   23                                                            
CONECT   31   24                                                            
CONECT   32   25                                                            
CONECT   33   26                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0034336
HETATM    1  C1  UNL     1       5.571   0.545  -2.319  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.496   0.207  -1.010  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.616   0.562  -0.145  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.763   1.207  -0.947  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.340   1.502   0.993  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.277  -0.520  -0.607  1.00  0.00           C  
HETATM    7  O1  UNL     1       4.717  -1.760  -0.095  1.00  0.00           O  
HETATM    8  C7  UNL     1       3.477   0.260   0.354  1.00  0.00           C  
HETATM    9  O2  UNL     1       3.077   1.504  -0.142  1.00  0.00           O  
HETATM   10  C8  UNL     1       2.237  -0.483   0.901  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.779  -1.705   1.608  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.292  -0.825  -0.200  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.792   0.365  -0.968  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.283  -0.264  -1.808  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.864  -1.387  -0.962  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.293  -1.054  -0.689  1.00  0.00           C  
HETATM   17  C15 UNL     1      -3.173  -2.172  -0.277  1.00  0.00           C  
HETATM   18  C16 UNL     1      -4.412  -1.638   0.406  1.00  0.00           C  
HETATM   19  O3  UNL     1      -5.000  -2.307   1.249  1.00  0.00           O  
HETATM   20  C17 UNL     1      -4.818  -0.308  -0.020  1.00  0.00           C  
HETATM   21  C18 UNL     1      -6.145   0.160   0.488  1.00  0.00           C  
HETATM   22  C19 UNL     1      -6.516   1.381  -0.326  1.00  0.00           C  
HETATM   23  O4  UNL     1      -7.151   2.350   0.454  1.00  0.00           O  
HETATM   24  C20 UNL     1      -5.363   1.935  -1.108  1.00  0.00           C  
HETATM   25  O5  UNL     1      -5.691   3.280  -1.405  1.00  0.00           O  
HETATM   26  C21 UNL     1      -4.058   1.938  -0.419  1.00  0.00           C  
HETATM   27  C22 UNL     1      -3.768   0.681   0.399  1.00  0.00           C  
HETATM   28  C23 UNL     1      -3.965   1.123   1.853  1.00  0.00           C  
HETATM   29  C24 UNL     1      -2.363   0.169   0.198  1.00  0.00           C  
HETATM   30  C25 UNL     1      -1.563   0.006   1.432  1.00  0.00           C  
HETATM   31  C26 UNL     1      -0.590  -1.133   1.465  1.00  0.00           C  
HETATM   32  C27 UNL     1       0.049  -1.525   0.200  1.00  0.00           C  
HETATM   33  C28 UNL     1       0.393  -3.021   0.291  1.00  0.00           C  
HETATM   34  H1  UNL     1       4.765   0.309  -3.020  1.00  0.00           H  
HETATM   35  H2  UNL     1       6.435   1.053  -2.667  1.00  0.00           H  
HETATM   36  H3  UNL     1       7.123  -0.349   0.295  1.00  0.00           H  
HETATM   37  H4  UNL     1       8.599   1.347  -0.197  1.00  0.00           H  
HETATM   38  H5  UNL     1       7.471   2.176  -1.358  1.00  0.00           H  
HETATM   39  H6  UNL     1       8.142   0.552  -1.726  1.00  0.00           H  
HETATM   40  H7  UNL     1       6.203   0.989   1.981  1.00  0.00           H  
HETATM   41  H8  UNL     1       7.230   2.169   1.190  1.00  0.00           H  
HETATM   42  H9  UNL     1       5.537   2.203   0.729  1.00  0.00           H  
HETATM   43  H10 UNL     1       3.687  -0.829  -1.517  1.00  0.00           H  
HETATM   44  H11 UNL     1       5.545  -1.600   0.380  1.00  0.00           H  
HETATM   45  H12 UNL     1       4.069   0.446   1.264  1.00  0.00           H  
HETATM   46  H13 UNL     1       2.907   2.131   0.589  1.00  0.00           H  
HETATM   47  H14 UNL     1       1.853   0.189   1.675  1.00  0.00           H  
HETATM   48  H15 UNL     1       3.807  -1.451   2.015  1.00  0.00           H  
HETATM   49  H16 UNL     1       2.207  -1.929   2.557  1.00  0.00           H  
HETATM   50  H17 UNL     1       2.906  -2.587   0.989  1.00  0.00           H  
HETATM   51  H18 UNL     1       1.834  -1.464  -0.918  1.00  0.00           H  
HETATM   52  H19 UNL     1       1.545   0.760  -1.687  1.00  0.00           H  
HETATM   53  H20 UNL     1       0.500   1.206  -0.350  1.00  0.00           H  
HETATM   54  H21 UNL     1      -1.035   0.431  -2.186  1.00  0.00           H  
HETATM   55  H22 UNL     1       0.208  -0.699  -2.728  1.00  0.00           H  
HETATM   56  H23 UNL     1      -0.888  -2.310  -1.616  1.00  0.00           H  
HETATM   57  H24 UNL     1      -2.703  -0.686  -1.684  1.00  0.00           H  
HETATM   58  H25 UNL     1      -3.584  -2.697  -1.192  1.00  0.00           H  
HETATM   59  H26 UNL     1      -2.733  -2.968   0.328  1.00  0.00           H  
HETATM   60  H27 UNL     1      -4.865  -0.295  -1.134  1.00  0.00           H  
HETATM   61  H28 UNL     1      -6.188   0.381   1.553  1.00  0.00           H  
HETATM   62  H29 UNL     1      -6.872  -0.681   0.314  1.00  0.00           H  
HETATM   63  H30 UNL     1      -7.281   1.048  -1.071  1.00  0.00           H  
HETATM   64  H31 UNL     1      -7.200   2.004   1.381  1.00  0.00           H  
HETATM   65  H32 UNL     1      -5.289   1.442  -2.113  1.00  0.00           H  
HETATM   66  H33 UNL     1      -6.668   3.295  -1.562  1.00  0.00           H  
HETATM   67  H34 UNL     1      -3.253   1.993  -1.211  1.00  0.00           H  
HETATM   68  H35 UNL     1      -3.924   2.863   0.177  1.00  0.00           H  
HETATM   69  H36 UNL     1      -4.825   1.854   1.909  1.00  0.00           H  
HETATM   70  H37 UNL     1      -3.079   1.720   2.151  1.00  0.00           H  
HETATM   71  H38 UNL     1      -4.223   0.303   2.515  1.00  0.00           H  
HETATM   72  H39 UNL     1      -1.861   0.982  -0.412  1.00  0.00           H  
HETATM   73  H40 UNL     1      -1.010   0.963   1.673  1.00  0.00           H  
HETATM   74  H41 UNL     1      -2.241  -0.128   2.319  1.00  0.00           H  
HETATM   75  H42 UNL     1       0.100  -0.889   2.308  1.00  0.00           H  
HETATM   76  H43 UNL     1      -1.150  -2.034   1.864  1.00  0.00           H  
HETATM   77  H44 UNL     1       1.167  -3.309  -0.435  1.00  0.00           H  
HETATM   78  H45 UNL     1      -0.497  -3.653  -0.005  1.00  0.00           H  
HETATM   79  H46 UNL     1       0.670  -3.322   1.317  1.00  0.00           H  
CONECT    1    2    2   34   35
CONECT    2    3    6
CONECT    3    4    5   36
CONECT    4   37   38   39
CONECT    5   40   41   42
CONECT    6    7    8   43
CONECT    7   44
CONECT    8    9   10   45
CONECT    9   46
CONECT   10   11   12   47
CONECT   11   48   49   50
CONECT   12   13   32   51
CONECT   13   14   52   53
CONECT   14   15   54   55
CONECT   15   16   32   56
CONECT   16   17   29   57
CONECT   17   18   58   59
CONECT   18   19   19   20
CONECT   20   21   27   60
CONECT   21   22   61   62
CONECT   22   23   24   63
CONECT   23   64
CONECT   24   25   26   65
CONECT   25   66
CONECT   26   27   67   68
CONECT   27   28   29
CONECT   28   69   70   71
CONECT   29   30   72
CONECT   30   31   73   74
CONECT   31   32   75   76
CONECT   32   33
CONECT   33   77   78   79
END

HMDB0034336
     RDKit          3D
Dolichosterone
 79 82  0  0  0  0  0  0  0  0999 V2000
    5.5707    0.5453   -2.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4956    0.2073   -1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6158    0.5617   -0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7631    1.2069   -0.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3398    1.5017    0.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2770   -0.5201   -0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7171   -1.7597   -0.0951 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4768    0.2598    0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0769    1.5038   -0.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2369   -0.4834    0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7791   -1.7047    1.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2918   -0.8251   -0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7919    0.3648   -0.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2826   -0.2636   -1.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8645   -1.3868   -0.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2926   -1.0536   -0.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1733   -2.1716   -0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4117   -1.6375    0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9995   -2.3072    1.2494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8185   -0.3083   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1454    0.1602    0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5159    1.3807   -0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1512    2.3498    0.4540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3632    1.9352   -1.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    3.2802   -1.4050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0577    1.9383   -0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7682    0.6811    0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9652    1.1227    1.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3627    0.1694    0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5627    0.0063    1.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5903   -1.1334    1.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0487   -1.5246    0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3933   -3.0211    0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7655    0.3088   -3.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4353    1.0529   -2.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225   -0.3491    0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5992    1.3471   -0.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4714    2.1763   -1.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1417    0.5517   -1.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2030    0.9887    1.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2299    2.1692    1.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5371    2.2032    0.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6869   -0.8286   -1.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5452   -1.6004    0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0690    0.4456    1.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070    2.1310    0.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8526    0.1893    1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8068   -1.4515    2.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2071   -1.9294    2.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9063   -2.5872    0.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8344   -1.4644   -0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5448    0.7598   -1.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5002    1.2057   -0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0352    0.4306   -2.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2079   -0.6989   -2.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8877   -2.3101   -1.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7028   -0.6862   -1.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5843   -2.6969   -1.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7334   -2.9677    0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8647   -0.2954   -1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1876    0.3810    1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8715   -0.6815    0.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2813    1.0478   -1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1999    2.0041    1.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2892    1.4425   -2.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6681    3.2946   -1.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2531    1.9927   -1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9236    2.8632    0.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8249    1.8540    1.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0790    1.7195    2.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2229    0.3028    2.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8613    0.9822   -0.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0102    0.9629    1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2415   -0.1279    2.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1001   -0.8886    2.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -2.0336    1.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1674   -3.3089   -0.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4967   -3.6528   -0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6698   -3.3224    1.3172 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  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 12  1  0
 32 15  1  0
 29 16  1  0
 27 20  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 16 57  1  0
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 17 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 23 64  1  0
 24 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 28 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
 33 77  1  0
 33 78  1  0
 33 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Dolichosterone	MeSH

Chemical Formula

C₂₈H₄₆O₅

Average Molecular Weight

462.6618

Monoisotopic Molecular Weight

462.334524582

IUPAC Name

14-(3,4-dihydroxy-6-methyl-5-methylideneheptan-2-yl)-4,5-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-one

Traditional Name

14-(3,4-dihydroxy-6-methyl-5-methylideneheptan-2-yl)-4,5-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-one

CAS Registry Number

85797-15-5

SMILES

CC(C)C(=C)C(O)C(O)C(C)C1CCC2C3CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C

InChI Identifier

InChI=1S/C28H46O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14,16-21,23-26,30-33H,3,7-13H2,1-2,4-6H3

InChI Key

CYPKCRFYMBXYBU-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

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0034336)
Cell membrane (HMDB: HMDB0034336)

Biofluid or Excreta

Urine (HMDB: HMDB0034336)

Tissue substructure

Hepatic tissue (HMDB: HMDB0034336)

Cellular substructure

Extracellular (HMDB: HMDB0034336)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034336)

Source

Endogenous

Endogenous (HMDB: HMDB0034336)

Plant

Poaceae (HMDB: HMDB0034336)
Fabaceae (HMDB: HMDB0034336)

Animal

Animal (HMDB: HMDB0034336)

Exogenous

Food

Food (HMDB: HMDB0034336)

Pulse

Bean

Pulses (FooDB: FOOD00867)

Cereal and cereal product

Cereal

Corn (FooDB: FOOD00205)
Rice (FooDB: FOOD00125)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0034336)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0034336)

Cellular process

Cell signaling (HMDB: HMDB0034336)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0034336)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034336)

Nutrient

Nutrient (HMDB: HMDB0034336)

Molecular messenger

Signaling molecule (HMDB: HMDB0034336)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034336)

Emulsifier (HMDB: HMDB0034336)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	233 - 237 °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	0.045 g/L	ALOGPS
logP	2.72	ALOGPS
logP	3.23	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	13.31	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	128.92 m³·mol⁻¹	ChemAxon
Polarizability	54.57 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]+	205.775	31661259
DarkChem	[M-H]-	198.679	31661259
DeepCCS	[M-2H]-	239.527	30932474
DeepCCS	[M+Na]+	214.636	30932474
AllCCS	[M+H]+	215.1	32859911
AllCCS	[M+H-H2O]+	213.4	32859911
AllCCS	[M+NH4]+	216.7	32859911
AllCCS	[M+Na]+	217.2	32859911
AllCCS	[M-H]-	211.6	32859911
AllCCS	[M+Na-2H]-	213.9	32859911
AllCCS	[M+HCOO]-	216.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dolichosterone	CC(C)C(=C)C(O)C(O)C(C)C1CCC2C3CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	2873.6	Standard polar	33892256
Dolichosterone	CC(C)C(=C)C(O)C(O)C(C)C1CCC2C3CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	3348.3	Standard non polar	33892256
Dolichosterone	CC(C)C(=C)C(O)C(O)C(C)C1CCC2C3CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	3812.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dolichosterone,1TMS,isomer #1	C=C(C(C)C)C(O[Si](C)(C)C)C(O)C(C)C1CCC2C3CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	3908.4	Semi standard non polar	33892256
Dolichosterone,1TMS,isomer #2	C=C(C(C)C)C(O)C(O[Si](C)(C)C)C(C)C1CCC2C3CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	3900.9	Semi standard non polar	33892256
Dolichosterone,1TMS,isomer #3	C=C(C(C)C)C(O)C(O)C(C)C1CCC2C3CC(=O)C4CC(O[Si](C)(C)C)C(O)CC4(C)C3CCC12C	3903.1	Semi standard non polar	33892256
Dolichosterone,1TMS,isomer #4	C=C(C(C)C)C(O)C(O)C(C)C1CCC2C3CC(=O)C4CC(O)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3908.0	Semi standard non polar	33892256
Dolichosterone,1TMS,isomer #5	C=C(C(C)C)C(O)C(O)C(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(O)C(O)CC4(C)C3CCC12C	3823.0	Semi standard non polar	33892256
Dolichosterone,1TMS,isomer #6	C=C(C(C)C)C(O)C(O)C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC(O)C(O)CC4(C)C3CCC12C	3881.1	Semi standard non polar	33892256
Dolichosterone,2TMS,isomer #1	C=C(C(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	3850.9	Semi standard non polar	33892256
Dolichosterone,2TMS,isomer #10	C=C(C(C)C)C(O)C(O)C(C)C1CCC2C3CC(=O)C4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3919.0	Semi standard non polar	33892256
Dolichosterone,2TMS,isomer #11	C=C(C(C)C)C(O)C(O)C(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)C(O)CC4(C)C3CCC12C	3819.1	Semi standard non polar	33892256
Dolichosterone,2TMS,isomer #12	C=C(C(C)C)C(O)C(O)C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)C(O)CC4(C)C3CCC12C	3856.9	Semi standard non polar	33892256
Dolichosterone,2TMS,isomer #13	C=C(C(C)C)C(O)C(O)C(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(O)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3832.1	Semi standard non polar	33892256
Dolichosterone,2TMS,isomer #14	C=C(C(C)C)C(O)C(O)C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC(O)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3834.6	Semi standard non polar	33892256
Dolichosterone,2TMS,isomer #2	C=C(C(C)C)C(O[Si](C)(C)C)C(O)C(C)C1CCC2C3CC(=O)C4CC(O[Si](C)(C)C)C(O)CC4(C)C3CCC12C	3838.8	Semi standard non polar	33892256
Dolichosterone,2TMS,isomer #3	C=C(C(C)C)C(O[Si](C)(C)C)C(O)C(C)C1CCC2C3CC(=O)C4CC(O)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3827.7	Semi standard non polar	33892256
Dolichosterone,2TMS,isomer #4	C=C(C(C)C)C(O[Si](C)(C)C)C(O)C(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(O)C(O)CC4(C)C3CCC12C	3805.7	Semi standard non polar	33892256
Dolichosterone,2TMS,isomer #5	C=C(C(C)C)C(O[Si](C)(C)C)C(O)C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC(O)C(O)CC4(C)C3CCC12C	3824.0	Semi standard non polar	33892256
Dolichosterone,2TMS,isomer #6	C=C(C(C)C)C(O)C(O[Si](C)(C)C)C(C)C1CCC2C3CC(=O)C4CC(O[Si](C)(C)C)C(O)CC4(C)C3CCC12C	3803.0	Semi standard non polar	33892256
Dolichosterone,2TMS,isomer #7	C=C(C(C)C)C(O)C(O[Si](C)(C)C)C(C)C1CCC2C3CC(=O)C4CC(O)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3803.2	Semi standard non polar	33892256
Dolichosterone,2TMS,isomer #8	C=C(C(C)C)C(O)C(O[Si](C)(C)C)C(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(O)C(O)CC4(C)C3CCC12C	3777.7	Semi standard non polar	33892256
Dolichosterone,2TMS,isomer #9	C=C(C(C)C)C(O)C(O[Si](C)(C)C)C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC(O)C(O)CC4(C)C3CCC12C	3800.4	Semi standard non polar	33892256
Dolichosterone,3TMS,isomer #1	C=C(C(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3CC(=O)C4CC(O[Si](C)(C)C)C(O)CC4(C)C3CCC12C	3695.2	Semi standard non polar	33892256
Dolichosterone,3TMS,isomer #10	C=C(C(C)C)C(O)C(O[Si](C)(C)C)C(C)C1CCC2C3CC(=O)C4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3728.3	Semi standard non polar	33892256
Dolichosterone,3TMS,isomer #11	C=C(C(C)C)C(O)C(O[Si](C)(C)C)C(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)C(O)CC4(C)C3CCC12C	3674.7	Semi standard non polar	33892256
Dolichosterone,3TMS,isomer #12	C=C(C(C)C)C(O)C(O[Si](C)(C)C)C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)C(O)CC4(C)C3CCC12C	3682.4	Semi standard non polar	33892256
Dolichosterone,3TMS,isomer #13	C=C(C(C)C)C(O)C(O[Si](C)(C)C)C(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(O)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3700.4	Semi standard non polar	33892256
Dolichosterone,3TMS,isomer #14	C=C(C(C)C)C(O)C(O[Si](C)(C)C)C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC(O)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3670.1	Semi standard non polar	33892256
Dolichosterone,3TMS,isomer #15	C=C(C(C)C)C(O)C(O)C(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3803.7	Semi standard non polar	33892256
Dolichosterone,3TMS,isomer #16	C=C(C(C)C)C(O)C(O)C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3798.8	Semi standard non polar	33892256
Dolichosterone,3TMS,isomer #2	C=C(C(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3CC(=O)C4CC(O)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3699.9	Semi standard non polar	33892256
Dolichosterone,3TMS,isomer #3	C=C(C(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(O)C(O)CC4(C)C3CCC12C	3704.2	Semi standard non polar	33892256
Dolichosterone,3TMS,isomer #4	C=C(C(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC(O)C(O)CC4(C)C3CCC12C	3689.8	Semi standard non polar	33892256
Dolichosterone,3TMS,isomer #5	C=C(C(C)C)C(O[Si](C)(C)C)C(O)C(C)C1CCC2C3CC(=O)C4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3758.7	Semi standard non polar	33892256
Dolichosterone,3TMS,isomer #6	C=C(C(C)C)C(O[Si](C)(C)C)C(O)C(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)C(O)CC4(C)C3CCC12C	3712.3	Semi standard non polar	33892256
Dolichosterone,3TMS,isomer #7	C=C(C(C)C)C(O[Si](C)(C)C)C(O)C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)C(O)CC4(C)C3CCC12C	3726.6	Semi standard non polar	33892256
Dolichosterone,3TMS,isomer #8	C=C(C(C)C)C(O[Si](C)(C)C)C(O)C(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(O)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3731.3	Semi standard non polar	33892256
Dolichosterone,3TMS,isomer #9	C=C(C(C)C)C(O[Si](C)(C)C)C(O)C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC(O)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3709.5	Semi standard non polar	33892256
Dolichosterone,4TMS,isomer #1	C=C(C(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3CC(=O)C4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3650.8	Semi standard non polar	33892256
Dolichosterone,4TMS,isomer #2	C=C(C(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)C(O)CC4(C)C3CCC12C	3582.6	Semi standard non polar	33892256
Dolichosterone,4TMS,isomer #3	C=C(C(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)C(O)CC4(C)C3CCC12C	3590.2	Semi standard non polar	33892256
Dolichosterone,4TMS,isomer #4	C=C(C(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(O)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3607.1	Semi standard non polar	33892256
Dolichosterone,4TMS,isomer #5	C=C(C(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC(O)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3591.3	Semi standard non polar	33892256
Dolichosterone,4TMS,isomer #6	C=C(C(C)C)C(O[Si](C)(C)C)C(O)C(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3674.6	Semi standard non polar	33892256
Dolichosterone,4TMS,isomer #7	C=C(C(C)C)C(O[Si](C)(C)C)C(O)C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3667.1	Semi standard non polar	33892256
Dolichosterone,4TMS,isomer #8	C=C(C(C)C)C(O)C(O[Si](C)(C)C)C(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3641.8	Semi standard non polar	33892256
Dolichosterone,4TMS,isomer #9	C=C(C(C)C)C(O)C(O[Si](C)(C)C)C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3626.4	Semi standard non polar	33892256
Dolichosterone,5TMS,isomer #1	C=C(C(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3542.4	Semi standard non polar	33892256
Dolichosterone,5TMS,isomer #1	C=C(C(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3832.1	Standard non polar	33892256
Dolichosterone,5TMS,isomer #2	C=C(C(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3565.2	Semi standard non polar	33892256
Dolichosterone,5TMS,isomer #2	C=C(C(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3679.4	Standard non polar	33892256
Dolichosterone,1TBDMS,isomer #1	C=C(C(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(C)C1CCC2C3CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	4132.0	Semi standard non polar	33892256
Dolichosterone,1TBDMS,isomer #2	C=C(C(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	4127.9	Semi standard non polar	33892256
Dolichosterone,1TBDMS,isomer #3	C=C(C(C)C)C(O)C(O)C(C)C1CCC2C3CC(=O)C4CC(O[Si](C)(C)C(C)(C)C)C(O)CC4(C)C3CCC12C	4128.6	Semi standard non polar	33892256
Dolichosterone,1TBDMS,isomer #4	C=C(C(C)C)C(O)C(O)C(C)C1CCC2C3CC(=O)C4CC(O)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4134.9	Semi standard non polar	33892256
Dolichosterone,1TBDMS,isomer #5	C=C(C(C)C)C(O)C(O)C(C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4CC(O)C(O)CC4(C)C3CCC12C	4082.5	Semi standard non polar	33892256
Dolichosterone,1TBDMS,isomer #6	C=C(C(C)C)C(O)C(O)C(C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4CC(O)C(O)CC4(C)C3CCC12C	4106.6	Semi standard non polar	33892256
Dolichosterone,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)C1CCC2C3CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	4319.1	Semi standard non polar	33892256
Dolichosterone,2TBDMS,isomer #10	C=C(C(C)C)C(O)C(O)C(C)C1CCC2C3CC(=O)C4CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4375.8	Semi standard non polar	33892256
Dolichosterone,2TBDMS,isomer #11	C=C(C(C)C)C(O)C(O)C(C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4CC(O[Si](C)(C)C(C)(C)C)C(O)CC4(C)C3CCC12C	4299.1	Semi standard non polar	33892256
Dolichosterone,2TBDMS,isomer #12	C=C(C(C)C)C(O)C(O)C(C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4CC(O[Si](C)(C)C(C)(C)C)C(O)CC4(C)C3CCC12C	4313.8	Semi standard non polar	33892256
Dolichosterone,2TBDMS,isomer #13	C=C(C(C)C)C(O)C(O)C(C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4CC(O)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4317.0	Semi standard non polar	33892256
Dolichosterone,2TBDMS,isomer #14	C=C(C(C)C)C(O)C(O)C(C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4CC(O)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4301.3	Semi standard non polar	33892256
Dolichosterone,2TBDMS,isomer #2	C=C(C(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(C)C1CCC2C3CC(=O)C4CC(O[Si](C)(C)C(C)(C)C)C(O)CC4(C)C3CCC12C	4303.0	Semi standard non polar	33892256
Dolichosterone,2TBDMS,isomer #3	C=C(C(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(C)C1CCC2C3CC(=O)C4CC(O)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4300.8	Semi standard non polar	33892256
Dolichosterone,2TBDMS,isomer #4	C=C(C(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4CC(O)C(O)CC4(C)C3CCC12C	4283.6	Semi standard non polar	33892256
Dolichosterone,2TBDMS,isomer #5	C=C(C(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4CC(O)C(O)CC4(C)C3CCC12C	4275.8	Semi standard non polar	33892256
Dolichosterone,2TBDMS,isomer #6	C=C(C(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3CC(=O)C4CC(O[Si](C)(C)C(C)(C)C)C(O)CC4(C)C3CCC12C	4272.9	Semi standard non polar	33892256
Dolichosterone,2TBDMS,isomer #7	C=C(C(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3CC(=O)C4CC(O)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4280.2	Semi standard non polar	33892256
Dolichosterone,2TBDMS,isomer #8	C=C(C(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4CC(O)C(O)CC4(C)C3CCC12C	4261.3	Semi standard non polar	33892256
Dolichosterone,2TBDMS,isomer #9	C=C(C(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4CC(O)C(O)CC4(C)C3CCC12C	4264.0	Semi standard non polar	33892256
Dolichosterone,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)C1CCC2C3CC(=O)C4CC(O[Si](C)(C)C(C)(C)C)C(O)CC4(C)C3CCC12C	4402.2	Semi standard non polar	33892256
Dolichosterone,3TBDMS,isomer #10	C=C(C(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3CC(=O)C4CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4431.4	Semi standard non polar	33892256
Dolichosterone,3TBDMS,isomer #11	C=C(C(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4CC(O[Si](C)(C)C(C)(C)C)C(O)CC4(C)C3CCC12C	4365.5	Semi standard non polar	33892256
Dolichosterone,3TBDMS,isomer #12	C=C(C(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4CC(O[Si](C)(C)C(C)(C)C)C(O)CC4(C)C3CCC12C	4380.1	Semi standard non polar	33892256
Dolichosterone,3TBDMS,isomer #13	C=C(C(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4CC(O)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4398.1	Semi standard non polar	33892256
Dolichosterone,3TBDMS,isomer #14	C=C(C(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4CC(O)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4363.9	Semi standard non polar	33892256
Dolichosterone,3TBDMS,isomer #15	C=C(C(C)C)C(O)C(O)C(C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4503.9	Semi standard non polar	33892256
Dolichosterone,3TBDMS,isomer #16	C=C(C(C)C)C(O)C(O)C(C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4480.0	Semi standard non polar	33892256
Dolichosterone,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)C1CCC2C3CC(=O)C4CC(O)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4424.4	Semi standard non polar	33892256
Dolichosterone,3TBDMS,isomer #3	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)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4CC(O)C(O)CC4(C)C3CCC12C	4398.7	Semi standard non polar	33892256
Dolichosterone,3TBDMS,isomer #4	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)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4CC(O)C(O)CC4(C)C3CCC12C	4386.2	Semi standard non polar	33892256
Dolichosterone,3TBDMS,isomer #5	C=C(C(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(C)C1CCC2C3CC(=O)C4CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4454.2	Semi standard non polar	33892256
Dolichosterone,3TBDMS,isomer #6	C=C(C(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4CC(O[Si](C)(C)C(C)(C)C)C(O)CC4(C)C3CCC12C	4397.8	Semi standard non polar	33892256
Dolichosterone,3TBDMS,isomer #7	C=C(C(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4CC(O[Si](C)(C)C(C)(C)C)C(O)CC4(C)C3CCC12C	4410.0	Semi standard non polar	33892256
Dolichosterone,3TBDMS,isomer #8	C=C(C(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4CC(O)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4427.1	Semi standard non polar	33892256
Dolichosterone,3TBDMS,isomer #9	C=C(C(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4CC(O)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4394.7	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 - Dolichosterone GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ot-5106900000-9188f8e09810e4def40f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dolichosterone GC-MS (3 TMS) - 70eV, Positive	splash10-03di-2310259000-dcd133b8b9e308974a7d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dolichosterone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dolichosterone 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 - Dolichosterone 10V, Positive-QTOF	splash10-01ot-1002900000-b38bb1af9fc9d937d1a6	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dolichosterone 20V, Positive-QTOF	splash10-0002-9005400000-5058b65a907981607610	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dolichosterone 40V, Positive-QTOF	splash10-0002-9002000000-da0f15202aa4d4756bca	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dolichosterone 10V, Negative-QTOF	splash10-03di-1001900000-502c6ac01fa481be1c78	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dolichosterone 20V, Negative-QTOF	splash10-014i-9208700000-c8ab466e726e15e8c596	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dolichosterone 40V, Negative-QTOF	splash10-014i-9003100000-f027ca6353de03260998	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dolichosterone 10V, Positive-QTOF	splash10-02cr-0009300000-6078a573394936a5dc12	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dolichosterone 20V, Positive-QTOF	splash10-03xr-2329100000-dbd52c82741a1ca7d360	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dolichosterone 40V, Positive-QTOF	splash10-05o9-6902000000-53afa8971a49a044a6af	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dolichosterone 10V, Negative-QTOF	splash10-03di-0000900000-58c74af63a16f877bee2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dolichosterone 20V, Negative-QTOF	splash10-03e9-1305900000-99658e8a12ac4d22c69f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dolichosterone 40V, Negative-QTOF	splash10-003r-1009100000-d1b6370897687b2a1742	2021-09-24	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

FDB012696

KNApSAcK ID

C00000192

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

13870422

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). 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 Dolichosterone (HMDB0034336)

MOL for HMDB0034336 (Dolichosterone)

3D MOL for HMDB0034336 (Dolichosterone)

3D SDF for HMDB0034336 (Dolichosterone)

3D-SDF for HMDB0034336 (Dolichosterone)

PDB for HMDB0034336 (Dolichosterone)

3D PDB for HMDB0034336 (Dolichosterone)

SMILES for HMDB0034336 (Dolichosterone)

INCHI for HMDB0034336 (Dolichosterone)

Structure for HMDB0034336 (Dolichosterone)

3D Structure for HMDB0034336 (Dolichosterone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra