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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:52:28 UTC

Update Date

2022-03-07 02:53:58 UTC

HMDB ID

HMDB0034086

Secondary Accession Numbers

HMDB34086

Metabolite Identification

Common Name

Dolicholide

Description

(R)-Humulone belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ) (R)-Humulone is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, (R)-Humulone has been detected, but not quantified in, alcoholic beverages. This could make (R)-humulone a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 05061307342D          

 34 37  0  0  0  0            999 V2000
   -0.0626   -5.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6518   -7.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3663   -4.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5097   -7.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3648   -6.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6896   -7.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3104   -4.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1174   -4.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0398   -7.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2328   -6.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7930   -6.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3765   -7.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7914   -5.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6518   -6.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3663   -5.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5097   -6.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3369   -5.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5299   -5.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5918   -6.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0724   -6.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8053   -7.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7952   -5.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9779   -6.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3642   -6.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5259   -7.9843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1094   -8.8306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0808   -7.0480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7952   -4.9855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9678   -5.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6130   -4.9420    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 13  1  0  0  0  0
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 20 17  1  0  0  0  0
 21 11  1  0  0  0  0
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 23 12  1  0  0  0  0
 23 22  1  0  0  0  0
 24 15  1  0  0  0  0
 25 16  1  0  0  0  0
 25 24  1  0  0  0  0
 26 21  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 12  1  0  0  0  0
 28 20  1  0  0  0  0
 28 21  1  0  0  0  0
 29 22  1  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  2  0  0  0  0
 34 13  1  0  0  0  0
 34 26  1  0  0  0  0
M  END

HMDB0034086
     RDKit          3D
Dolicholide
 80 83  0  0  0  0  0  0  0  0999 V2000
    4.8811    1.8320    1.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2630    1.3997    0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5439    1.9080   -0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4010    0.7232   -0.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2302    2.9081    0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5401    0.4088   -0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2805    0.9450   -1.8667 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414    0.0260    0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6313   -1.1818   -0.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4387   -1.7496    0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0026   -2.4238   -1.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8785   -1.9088   -0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9054   -0.3366   -2.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9919    0.4436   -2.4610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6388    1.4393   -1.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8460    2.5722   -2.3374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1791    1.3560   -0.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6591    1.6437   -0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4467    1.4692    0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7428    2.7454    1.2084 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1556   -1.1806    0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2141    2.4136   -1.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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 12 13  1  0
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 31 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 34 78  1  0
 34 79  1  0
 34 80  1  0
M  END


  Mrv0541 05061307342D          

 34 37  0  0  0  0            999 V2000
   -0.0626   -5.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6518   -7.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3663   -4.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5097   -7.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3648   -6.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6896   -7.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3104   -4.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20  9  1  0  0  0  0
 20 17  1  0  0  0  0
 21 11  1  0  0  0  0
 22 11  1  0  0  0  0
 23 12  1  0  0  0  0
 23 22  1  0  0  0  0
 24 15  1  0  0  0  0
 25 16  1  0  0  0  0
 25 24  1  0  0  0  0
 26 21  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 12  1  0  0  0  0
 28 20  1  0  0  0  0
 28 21  1  0  0  0  0
 29 22  1  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  2  0  0  0  0
 34 13  1  0  0  0  0
 34 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034086

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(=C)C(O)C(O)C(C)C1CCC2C3COC(=O)C4CC(O)C(O)CC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H46O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14,16-25,29-32H,3,7-13H2,1-2,4-6H3

> <INCHI_KEY>
PPFRJNLKWADOTL-UHFFFAOYSA-N

> <FORMULA>
C28H46O6

> <MOLECULAR_WEIGHT>
478.6612

> <EXACT_MASS>
478.329439204

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
55.22143808829939

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-(3,4-dihydroxy-6-methyl-5-methylideneheptan-2-yl)-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.0²,⁷.0¹²,¹⁶]octadecan-8-one

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
2.8603748040000023

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.97175835865744

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.304975459278022

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1531432845161893

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
130.10709999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-(3,4-dihydroxy-6-methyl-5-methylideneheptan-2-yl)-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.0²,⁷.0¹²,¹⁶]octadecan-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034086
     RDKit          3D
Dolicholide
 80 83  0  0  0  0  0  0  0  0999 V2000
    4.8811    1.8320    1.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2630    1.3997    0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5439    1.9080   -0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4010    0.7232   -0.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2302    2.9081    0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5401    0.4088   -0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2805    0.9450   -1.8667 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414    0.0260    0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5440    1.1791    0.1887 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6313   -1.1818   -0.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7808   -2.2528   -0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4387   -1.7496    0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -3.0376   -0.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0026   -2.4238   -1.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8785   -1.9088   -0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0416   -1.1349   -0.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9054   -0.3366   -2.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9919    0.4436   -2.4610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6388    1.4393   -1.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8460    2.5722   -2.3374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1791    1.3560   -0.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6591    1.6437   -0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4467    1.4692    0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7428    2.7454    1.2084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9184    0.6076    1.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7010   -0.5660    1.8868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5061    0.1791    1.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9776    0.0447    0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7958   -1.0537   -0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5702   -0.4335    0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5974    0.5657    0.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1386    0.2607    0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1556   -1.1806    0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2274   -1.7017    1.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9978    1.5260    1.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5383    2.5833    1.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2141    2.4136   -1.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4798    0.9649   -0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3063   -0.0267    0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0777    0.2036   -1.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5237    2.4661    1.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5424    3.7804    0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1095    3.2789   -0.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2418   -0.4717   -0.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3332    0.8388   -2.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5780   -0.2725    1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8227    1.9042   -0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5886   -1.1295   -1.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4345   -2.2506   -1.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4313   -1.8509    0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3567   -3.2161   -0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8556   -2.3042    1.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052   -3.6693    0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658   -3.4866   -1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3394   -1.5540   -2.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4758   -3.2212   -2.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2098   -2.8484    0.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8602   -1.9011   -1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8607   -1.1200   -2.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9196    0.1744   -2.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7895    2.1640    0.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7278    2.6921   -0.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0222    1.0123   -1.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4667    1.0808    0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5078    2.6034    1.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0363    1.1101    2.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6469   -0.2318    1.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8498    0.8685    2.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3498   -0.8346    2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5338   -2.0224    0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8901   -0.9209   -0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6693   -1.0567   -1.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6243   -1.2540    1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7836    0.6915    1.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8775    1.5675    0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1188    0.9088   -0.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3792    0.6502    1.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6887   -0.9350    2.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7267   -1.9680    2.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7898   -2.6324    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  2  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 12  1  0
 33 15  1  0
 30 16  1  0
 28 21  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  7 45  1  0
  8 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 24 65  1  0
 25 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
 30 73  1  0
 31 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 34 78  1  0
 34 79  1  0
 34 80  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -0.117 -10.846   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.217 -13.156   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.550  -9.306   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.551 -13.156   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.148 -12.503   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.487 -13.541   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.046  -9.315   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.552  -8.995   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.274 -13.257   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.768 -12.937   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.414 -12.614   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.769 -14.194   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.677  -9.363   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.217 -11.616   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.550 -10.846   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.551 -11.616   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.829 -10.648   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.885 -10.846   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.322 -10.328   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.305 -12.113   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.068 -11.864   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.437 -14.154   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.115 -14.944   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.884 -11.616   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.218 -10.846   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.275 -10.338   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.292 -11.473   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.747 -12.654   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      17.782 -14.904   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      15.138 -16.484   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       3.884 -13.156   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.218  -9.306   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      16.740  -9.862   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      14.211  -9.225   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   21   22                                                       
CONECT   12   23   28                                                       
CONECT   13   17   34                                                       
CONECT   14    1    2   15                                                  
CONECT   15    3   14   24                                                  
CONECT   16    4   18   25                                                  
CONECT   17   13   19   20                                                  
CONECT   18    7   16   27                                                  
CONECT   19    8   17   27                                                  
CONECT   20    9   17   28                                                  
CONECT   21   11   26   28                                                  
CONECT   22   11   23   29                                                  
CONECT   23   12   22   30                                                  
CONECT   24   15   25   31                                                  
CONECT   25   16   24   32                                                  
CONECT   26   21   33   34                                                  
CONECT   27    5   10   18   19                                             
CONECT   28    6   12   20   21                                             
CONECT   29   22                                                            
CONECT   30   23                                                            
CONECT   31   24                                                            
CONECT   32   25                                                            
CONECT   33   26                                                            
CONECT   34   13   26                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0034086
HETATM    1  C1  UNL     1       4.881   1.832   1.347  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.263   1.400   0.180  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.544   1.908  -0.461  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.401   0.723  -0.790  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.230   2.908   0.410  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.540   0.409  -0.613  1.00  0.00           C  
HETATM    7  O1  UNL     1       4.280   0.945  -1.867  1.00  0.00           O  
HETATM    8  C7  UNL     1       3.241   0.026   0.111  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.544   1.179   0.189  1.00  0.00           O  
HETATM   10  C8  UNL     1       2.631  -1.182  -0.496  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.781  -2.253  -0.336  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.439  -1.750   0.130  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.042  -3.038  -0.699  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.003  -2.424  -1.613  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.878  -1.909  -0.460  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.042  -1.135  -0.879  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.905  -0.337  -2.121  1.00  0.00           C  
HETATM   18  O3  UNL     1      -2.992   0.444  -2.461  1.00  0.00           O  
HETATM   19  C16 UNL     1      -3.639   1.439  -1.807  1.00  0.00           C  
HETATM   20  O4  UNL     1      -3.846   2.572  -2.337  1.00  0.00           O  
HETATM   21  C17 UNL     1      -4.179   1.356  -0.431  1.00  0.00           C  
HETATM   22  C18 UNL     1      -5.659   1.644  -0.557  1.00  0.00           C  
HETATM   23  C19 UNL     1      -6.447   1.469   0.678  1.00  0.00           C  
HETATM   24  O5  UNL     1      -6.743   2.745   1.208  1.00  0.00           O  
HETATM   25  C20 UNL     1      -5.918   0.608   1.738  1.00  0.00           C  
HETATM   26  O6  UNL     1      -6.701  -0.566   1.887  1.00  0.00           O  
HETATM   27  C21 UNL     1      -4.506   0.179   1.646  1.00  0.00           C  
HETATM   28  C22 UNL     1      -3.978   0.045   0.220  1.00  0.00           C  
HETATM   29  C23 UNL     1      -4.796  -1.054  -0.436  1.00  0.00           C  
HETATM   30  C24 UNL     1      -2.570  -0.433   0.328  1.00  0.00           C  
HETATM   31  C25 UNL     1      -1.597   0.566   0.808  1.00  0.00           C  
HETATM   32  C26 UNL     1      -0.139   0.261   0.507  1.00  0.00           C  
HETATM   33  C27 UNL     1       0.156  -1.181   0.425  1.00  0.00           C  
HETATM   34  C28 UNL     1      -0.227  -1.702   1.856  1.00  0.00           C  
HETATM   35  H1  UNL     1       3.998   1.526   1.865  1.00  0.00           H  
HETATM   36  H2  UNL     1       5.538   2.583   1.837  1.00  0.00           H  
HETATM   37  H3  UNL     1       6.214   2.414  -1.395  1.00  0.00           H  
HETATM   38  H4  UNL     1       8.480   0.965  -0.895  1.00  0.00           H  
HETATM   39  H5  UNL     1       7.306  -0.027   0.032  1.00  0.00           H  
HETATM   40  H6  UNL     1       7.078   0.204  -1.709  1.00  0.00           H  
HETATM   41  H7  UNL     1       7.524   2.466   1.389  1.00  0.00           H  
HETATM   42  H8  UNL     1       6.542   3.780   0.527  1.00  0.00           H  
HETATM   43  H9  UNL     1       8.109   3.279  -0.137  1.00  0.00           H  
HETATM   44  H10 UNL     1       5.242  -0.472  -0.687  1.00  0.00           H  
HETATM   45  H11 UNL     1       3.333   0.839  -2.142  1.00  0.00           H  
HETATM   46  H12 UNL     1       3.578  -0.273   1.148  1.00  0.00           H  
HETATM   47  H13 UNL     1       2.823   1.904  -0.407  1.00  0.00           H  
HETATM   48  H14 UNL     1       2.589  -1.129  -1.617  1.00  0.00           H  
HETATM   49  H15 UNL     1       4.434  -2.251  -1.222  1.00  0.00           H  
HETATM   50  H16 UNL     1       4.431  -1.851   0.492  1.00  0.00           H  
HETATM   51  H17 UNL     1       3.357  -3.216  -0.048  1.00  0.00           H  
HETATM   52  H18 UNL     1       1.856  -2.304   1.065  1.00  0.00           H  
HETATM   53  H19 UNL     1       0.505  -3.669   0.018  1.00  0.00           H  
HETATM   54  H20 UNL     1       1.866  -3.487  -1.195  1.00  0.00           H  
HETATM   55  H21 UNL     1       0.339  -1.554  -2.162  1.00  0.00           H  
HETATM   56  H22 UNL     1      -0.476  -3.221  -2.175  1.00  0.00           H  
HETATM   57  H23 UNL     1      -1.210  -2.848   0.033  1.00  0.00           H  
HETATM   58  H24 UNL     1      -2.860  -1.901  -1.136  1.00  0.00           H  
HETATM   59  H25 UNL     1      -1.861  -1.120  -2.958  1.00  0.00           H  
HETATM   60  H26 UNL     1      -0.920   0.174  -2.261  1.00  0.00           H  
HETATM   61  H27 UNL     1      -3.790   2.164   0.224  1.00  0.00           H  
HETATM   62  H28 UNL     1      -5.728   2.692  -0.927  1.00  0.00           H  
HETATM   63  H29 UNL     1      -6.022   1.012  -1.407  1.00  0.00           H  
HETATM   64  H30 UNL     1      -7.467   1.081   0.376  1.00  0.00           H  
HETATM   65  H31 UNL     1      -7.508   2.603   1.823  1.00  0.00           H  
HETATM   66  H32 UNL     1      -6.036   1.110   2.747  1.00  0.00           H  
HETATM   67  H33 UNL     1      -7.647  -0.232   1.951  1.00  0.00           H  
HETATM   68  H34 UNL     1      -3.850   0.869   2.232  1.00  0.00           H  
HETATM   69  H35 UNL     1      -4.350  -0.835   2.113  1.00  0.00           H  
HETATM   70  H36 UNL     1      -4.534  -2.022   0.030  1.00  0.00           H  
HETATM   71  H37 UNL     1      -5.890  -0.921  -0.273  1.00  0.00           H  
HETATM   72  H38 UNL     1      -4.669  -1.057  -1.545  1.00  0.00           H  
HETATM   73  H39 UNL     1      -2.624  -1.254   1.127  1.00  0.00           H  
HETATM   74  H40 UNL     1      -1.784   0.691   1.917  1.00  0.00           H  
HETATM   75  H41 UNL     1      -1.877   1.568   0.396  1.00  0.00           H  
HETATM   76  H42 UNL     1       0.119   0.909  -0.314  1.00  0.00           H  
HETATM   77  H43 UNL     1       0.379   0.650   1.422  1.00  0.00           H  
HETATM   78  H44 UNL     1      -0.689  -0.935   2.462  1.00  0.00           H  
HETATM   79  H45 UNL     1       0.727  -1.968   2.405  1.00  0.00           H  
HETATM   80  H46 UNL     1      -0.790  -2.632   1.802  1.00  0.00           H  
CONECT    1    2    2   35   36
CONECT    2    3    6
CONECT    3    4    5   37
CONECT    4   38   39   40
CONECT    5   41   42   43
CONECT    6    7    8   44
CONECT    7   45
CONECT    8    9   10   46
CONECT    9   47
CONECT   10   11   12   48
CONECT   11   49   50   51
CONECT   12   13   33   52
CONECT   13   14   53   54
CONECT   14   15   55   56
CONECT   15   16   33   57
CONECT   16   17   30   58
CONECT   17   18   59   60
CONECT   18   19
CONECT   19   20   20   21
CONECT   21   22   28   61
CONECT   22   23   62   63
CONECT   23   24   25   64
CONECT   24   65
CONECT   25   26   27   66
CONECT   26   67
CONECT   27   28   68   69
CONECT   28   29   30
CONECT   29   70   71   72
CONECT   30   31   73
CONECT   31   32   74   75
CONECT   32   33   76   77
CONECT   33   34
CONECT   34   78   79   80
END

HMDB0034086
     RDKit          3D
Dolicholide
 80 83  0  0  0  0  0  0  0  0999 V2000
    4.8811    1.8320    1.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2630    1.3997    0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5439    1.9080   -0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4010    0.7232   -0.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2302    2.9081    0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5401    0.4088   -0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2805    0.9450   -1.8667 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414    0.0260    0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5440    1.1791    0.1887 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6313   -1.1818   -0.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7808   -2.2528   -0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4387   -1.7496    0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -3.0376   -0.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0026   -2.4238   -1.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8785   -1.9088   -0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0416   -1.1349   -0.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9054   -0.3366   -2.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9919    0.4436   -2.4610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6388    1.4393   -1.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8460    2.5722   -2.3374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1791    1.3560   -0.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6591    1.6437   -0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4467    1.4692    0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7428    2.7454    1.2084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9184    0.6076    1.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7010   -0.5660    1.8868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5061    0.1791    1.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9776    0.0447    0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7958   -1.0537   -0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5702   -0.4335    0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5974    0.5657    0.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1386    0.2607    0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1556   -1.1806    0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2274   -1.7017    1.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9978    1.5260    1.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5383    2.5833    1.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2141    2.4136   -1.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4798    0.9649   -0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3063   -0.0267    0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0777    0.2036   -1.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5237    2.4661    1.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5424    3.7804    0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1095    3.2789   -0.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2418   -0.4717   -0.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3332    0.8388   -2.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5780   -0.2725    1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8227    1.9042   -0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5886   -1.1295   -1.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4345   -2.2506   -1.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4313   -1.8509    0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3567   -3.2161   -0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8556   -2.3042    1.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052   -3.6693    0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658   -3.4866   -1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3394   -1.5540   -2.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4758   -3.2212   -2.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2098   -2.8484    0.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8602   -1.9011   -1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8607   -1.1200   -2.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9196    0.1744   -2.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7895    2.1640    0.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7278    2.6921   -0.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0222    1.0123   -1.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4667    1.0808    0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5078    2.6034    1.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0363    1.1101    2.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6469   -0.2318    1.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8498    0.8685    2.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3498   -0.8346    2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5338   -2.0224    0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8901   -0.9209   -0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6693   -1.0567   -1.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6243   -1.2540    1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7836    0.6915    1.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8775    1.5675    0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1188    0.9088   -0.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3792    0.6502    1.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6887   -0.9350    2.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7267   -1.9680    2.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7898   -2.6324    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  2  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 12  1  0
 33 15  1  0
 30 16  1  0
 28 21  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  7 45  1  0
  8 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 24 65  1  0
 25 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
 30 73  1  0
 31 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 34 78  1  0
 34 79  1  0
 34 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Butyl-3-methyl-pyrazine	HMDB
2-Butyl-3-methylpyrazine	HMDB
2-N-Butyl-3-methylpyrazine	HMDB
2a,3a,22R,23R-Tetrahydroxy-b-homo-7-oxa-5a-ergost-24(28)-en-6-one, 9ci	HMDB

Chemical Formula

C₂₈H₄₆O₆

Average Molecular Weight

478.6612

Monoisotopic Molecular Weight

478.329439204

IUPAC Name

15-(3,4-dihydroxy-6-methyl-5-methylideneheptan-2-yl)-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.0²,⁷.0¹²,¹⁶]octadecan-8-one

Traditional Name

15-(3,4-dihydroxy-6-methyl-5-methylideneheptan-2-yl)-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.0²,⁷.0¹²,¹⁶]octadecan-8-one

CAS Registry Number

85228-11-1

SMILES

CC(C)C(=C)C(O)C(O)C(C)C1CCC2C3COC(=O)C4CC(O)C(O)CC4(C)C3CCC12C

InChI Identifier

InChI=1S/C28H46O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14,16-25,29-32H,3,7-13H2,1-2,4-6H3

InChI Key

PPFRJNLKWADOTL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Tertiary alcohols

Alternative Parents

Substituents

Vinylogous acid
Tertiary alcohol
Cyclic ketone
Ketone
Polyol
Enol
Organic oxide
Hydrocarbon derivative
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0034086)

Biofluid or Excreta

Urine (HMDB: HMDB0034086)

Tissue substructure

Hepatic tissue (HMDB: HMDB0034086)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034086)

Source

Endogenous

Endogenous (HMDB: HMDB0034086)

Plant

Fabaceae (HMDB: HMDB0034086)

Animal

Animal (HMDB: HMDB0034086)

Exogenous

Food

Food (HMDB: HMDB0034086)

Pulse

Bean

Pulses (FooDB: FOOD00867)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0034086)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0034086)

Cellular process

Cell signaling (HMDB: HMDB0034086)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0034086)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034086)

Nutrient

Nutrient (HMDB: HMDB0034086)

Molecular messenger

Signaling molecule (HMDB: HMDB0034086)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034086)

Emulsifier (HMDB: HMDB0034086)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	234 - 238 °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	0.071 g/L	ALOGPS
logP	2.41	ALOGPS
logP	2.86	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	13.3	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	130.11 m³·mol⁻¹	ChemAxon
Polarizability	55.22 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]+	210.98	31661259
DarkChem	[M-H]-	201.773	31661259
DeepCCS	[M-2H]-	243.139	30932474
DeepCCS	[M+Na]+	218.276	30932474
AllCCS	[M+H]+	216.9	32859911
AllCCS	[M+H-H2O]+	215.2	32859911
AllCCS	[M+NH4]+	218.4	32859911
AllCCS	[M+Na]+	218.9	32859911
AllCCS	[M-H]-	214.0	32859911
AllCCS	[M+Na-2H]-	216.5	32859911
AllCCS	[M+HCOO]-	219.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dolicholide	CC(C)C(=C)C(O)C(O)C(C)C1CCC2C3COC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	3085.9	Standard polar	33892256
Dolicholide	CC(C)C(=C)C(O)C(O)C(C)C1CCC2C3COC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	3316.2	Standard non polar	33892256
Dolicholide	CC(C)C(=C)C(O)C(O)C(C)C1CCC2C3COC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	3900.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dolicholide,1TMS,isomer #1	C=C(C(C)C)C(O[Si](C)(C)C)C(O)C(C)C1CCC2C3COC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	3947.8	Semi standard non polar	33892256
Dolicholide,1TMS,isomer #2	C=C(C(C)C)C(O)C(O[Si](C)(C)C)C(C)C1CCC2C3COC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	3923.3	Semi standard non polar	33892256
Dolicholide,1TMS,isomer #3	C=C(C(C)C)C(O)C(O)C(C)C1CCC2C3COC(=O)C4CC(O[Si](C)(C)C)C(O)CC4(C)C3CCC12C	3962.7	Semi standard non polar	33892256
Dolicholide,1TMS,isomer #4	C=C(C(C)C)C(O)C(O)C(C)C1CCC2C3COC(=O)C4CC(O)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3965.6	Semi standard non polar	33892256
Dolicholide,2TMS,isomer #1	C=C(C(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3COC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	3841.2	Semi standard non polar	33892256
Dolicholide,2TMS,isomer #2	C=C(C(C)C)C(O[Si](C)(C)C)C(O)C(C)C1CCC2C3COC(=O)C4CC(O[Si](C)(C)C)C(O)CC4(C)C3CCC12C	3877.1	Semi standard non polar	33892256
Dolicholide,2TMS,isomer #3	C=C(C(C)C)C(O[Si](C)(C)C)C(O)C(C)C1CCC2C3COC(=O)C4CC(O)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3861.8	Semi standard non polar	33892256
Dolicholide,2TMS,isomer #4	C=C(C(C)C)C(O)C(O[Si](C)(C)C)C(C)C1CCC2C3COC(=O)C4CC(O[Si](C)(C)C)C(O)CC4(C)C3CCC12C	3824.4	Semi standard non polar	33892256
Dolicholide,2TMS,isomer #5	C=C(C(C)C)C(O)C(O[Si](C)(C)C)C(C)C1CCC2C3COC(=O)C4CC(O)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3810.5	Semi standard non polar	33892256
Dolicholide,2TMS,isomer #6	C=C(C(C)C)C(O)C(O)C(C)C1CCC2C3COC(=O)C4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3954.4	Semi standard non polar	33892256
Dolicholide,3TMS,isomer #1	C=C(C(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3COC(=O)C4CC(O[Si](C)(C)C)C(O)CC4(C)C3CCC12C	3710.5	Semi standard non polar	33892256
Dolicholide,3TMS,isomer #2	C=C(C(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3COC(=O)C4CC(O)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3704.9	Semi standard non polar	33892256
Dolicholide,3TMS,isomer #3	C=C(C(C)C)C(O[Si](C)(C)C)C(O)C(C)C1CCC2C3COC(=O)C4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3784.0	Semi standard non polar	33892256
Dolicholide,3TMS,isomer #4	C=C(C(C)C)C(O)C(O[Si](C)(C)C)C(C)C1CCC2C3COC(=O)C4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3742.5	Semi standard non polar	33892256
Dolicholide,4TMS,isomer #1	C=C(C(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3COC(=O)C4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3636.1	Semi standard non polar	33892256
Dolicholide,1TBDMS,isomer #1	C=C(C(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(C)C1CCC2C3COC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	4178.3	Semi standard non polar	33892256
Dolicholide,1TBDMS,isomer #2	C=C(C(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3COC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	4159.1	Semi standard non polar	33892256
Dolicholide,1TBDMS,isomer #3	C=C(C(C)C)C(O)C(O)C(C)C1CCC2C3COC(=O)C4CC(O[Si](C)(C)C(C)(C)C)C(O)CC4(C)C3CCC12C	4186.6	Semi standard non polar	33892256
Dolicholide,1TBDMS,isomer #4	C=C(C(C)C)C(O)C(O)C(C)C1CCC2C3COC(=O)C4CC(O)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4192.4	Semi standard non polar	33892256
Dolicholide,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)C1CCC2C3COC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	4308.7	Semi standard non polar	33892256
Dolicholide,2TBDMS,isomer #2	C=C(C(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(C)C1CCC2C3COC(=O)C4CC(O[Si](C)(C)C(C)(C)C)C(O)CC4(C)C3CCC12C	4329.7	Semi standard non polar	33892256
Dolicholide,2TBDMS,isomer #3	C=C(C(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(C)C1CCC2C3COC(=O)C4CC(O)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4318.9	Semi standard non polar	33892256
Dolicholide,2TBDMS,isomer #4	C=C(C(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3COC(=O)C4CC(O[Si](C)(C)C(C)(C)C)C(O)CC4(C)C3CCC12C	4295.6	Semi standard non polar	33892256
Dolicholide,2TBDMS,isomer #5	C=C(C(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3COC(=O)C4CC(O)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4283.3	Semi standard non polar	33892256
Dolicholide,2TBDMS,isomer #6	C=C(C(C)C)C(O)C(O)C(C)C1CCC2C3COC(=O)C4CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4401.9	Semi standard non polar	33892256
Dolicholide,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)C1CCC2C3COC(=O)C4CC(O[Si](C)(C)C(C)(C)C)C(O)CC4(C)C3CCC12C	4411.4	Semi standard non polar	33892256
Dolicholide,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)C1CCC2C3COC(=O)C4CC(O)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4410.5	Semi standard non polar	33892256
Dolicholide,3TBDMS,isomer #3	C=C(C(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(C)C1CCC2C3COC(=O)C4CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4463.2	Semi standard non polar	33892256
Dolicholide,3TBDMS,isomer #4	C=C(C(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3COC(=O)C4CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4432.9	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 - Dolicholide GC-MS (Non-derivatized) - 70eV, Positive	splash10-03fs-4229800000-ef4cbd59789abbca3b02	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dolicholide GC-MS (3 TMS) - 70eV, Positive	splash10-00gi-1211219000-9a2b137077d9e45b8395	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dolicholide 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 - Dolicholide 10V, Positive-QTOF	splash10-01t9-1002900000-dfebda21688953f0335f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dolicholide 20V, Positive-QTOF	splash10-0002-9005400000-2d37f159220d81dd7755	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dolicholide 40V, Positive-QTOF	splash10-0002-9003000000-79a03f78bbd1e6d15dea	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dolicholide 10V, Negative-QTOF	splash10-004i-1000900000-1bc8c75383d71d1a5981	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dolicholide 20V, Negative-QTOF	splash10-016r-8104900000-1d20499fd52f5161aa55	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dolicholide 40V, Negative-QTOF	splash10-014i-9302100000-ee3e61b1fddf4be16b17	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dolicholide 10V, Positive-QTOF	splash10-002e-0009300000-8abe967275dc0ded8a00	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dolicholide 20V, Positive-QTOF	splash10-01ta-2509200000-6412e16f9b79f31b42d2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dolicholide 40V, Positive-QTOF	splash10-0159-9624000000-b45e558dd3de8c80203f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dolicholide 10V, Negative-QTOF	splash10-004i-0000900000-30c9953f02d33722765a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dolicholide 20V, Negative-QTOF	splash10-004j-1305900000-2476e50e085bd85eb9f9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dolicholide 40V, Negative-QTOF	splash10-000t-1009400000-f00f35baa6a55b6cefd4	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

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

FDB012350

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 Dolicholide (HMDB0034086)

MOL for HMDB0034086 (Dolicholide)

3D MOL for HMDB0034086 (Dolicholide)

3D SDF for HMDB0034086 (Dolicholide)

3D-SDF for HMDB0034086 (Dolicholide)

PDB for HMDB0034086 (Dolicholide)

3D PDB for HMDB0034086 (Dolicholide)

SMILES for HMDB0034086 (Dolicholide)

INCHI for HMDB0034086 (Dolicholide)

Structure for HMDB0034086 (Dolicholide)

3D Structure for HMDB0034086 (Dolicholide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra