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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:03:29 UTC

Update Date

2022-03-07 02:54:43 UTC

HMDB ID

HMDB0035995

Secondary Accession Numbers

HMDB35995

Metabolite Identification

Common Name

2-(Methoxycarbonyl)-5-methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone

Description

2-(Methoxycarbonyl)-5-methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone, also known as methyl 4-methyl-1,5-bis(3-methylbut-2-en-1-yl)-4-(4-methylpent-3-en-1-yl)-3-(2-methylpropanoyl)-2-oxocyclohexane-1-carboxylic acid, belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain. Based on a literature review a small amount of articles have been published on 2-(Methoxycarbonyl)-5-methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone.

Structure

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


  Mrv0541 02241220352D          

 33 33  0  0  0  0            999 V2000
   -0.3553    0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3553   -0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579   -0.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700   -0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700    0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579    1.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846    1.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4993    0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141    1.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4993   -0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846    2.0203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579    2.0190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    1.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0700    0.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847    0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4994    0.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2141    0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4994   -0.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579   -1.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -1.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -2.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -2.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579   -2.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700   -0.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846   -0.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846   -1.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4993   -1.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4993   -2.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141   -2.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846   -2.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3553    2.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5923    1.4981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    2.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 31 33  1  0  0  0  0
M  END

HMDB0035995
     RDKit          3D
2-(Methoxycarbonyl)-5-methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopro...
 79 79  0  0  0  0  0  0  0  0999 V2000
   -2.4634   -0.8673   -3.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1746   -0.3775   -2.5152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7024   -1.1615   -1.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5043   -2.3860   -1.6937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4336   -0.5232   -0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7500   -0.0240    0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6891   -1.1497    0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8570   -1.2378   -0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7744   -2.4049    0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3177   -0.1651   -0.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5310    0.6669   -0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9170    0.4221   -0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5997    1.7753   -0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    2.5215   -1.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5764    3.6604   -1.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1338    4.3731   -0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2585    4.2971   -2.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4200   -0.6154    0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4976   -0.0967    1.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8672   -1.8706   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9305   -1.9278   -1.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2829   -1.5103   -0.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9932   -0.5671   -1.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3917    0.1572   -2.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3672   -0.1863   -0.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3062   -1.1002    1.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110   -0.1867    2.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3151    0.4041    4.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7936    1.0414   -1.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2367    0.0534   -1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7015    1.7169   -0.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2805    2.3370    0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5219    2.0378   -2.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0808    5.4564   -0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640    3.5492   -3.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5397    5.0593   -2.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1521    4.8049   -3.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292    1.0057    1.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3933   -0.5318    2.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0868    0.9100   -2.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5670    0.8851   -1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024   -2.0331    2.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5789   -1.7649    4.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0
  6  7  1  0
  7  8  2  3
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  8 10  1  0
  5 11  1  0
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 32  5  1  0
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 29 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
 31 77  1  0
 31 78  1  0
 31 79  1  0
M  END


  Mrv0541 02241220352D          

 33 33  0  0  0  0            999 V2000
   -0.3553    0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3553   -0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579   -0.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700   -0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700    0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579    1.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846    1.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4993    0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7846    2.0203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579    2.0190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035995

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C1(CC=C(C)C)CC(CC=C(C)C)C(C)(CCC=C(C)C)C(C(=O)C(C)C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H46O4/c1-19(2)12-11-16-28(9)23(14-13-20(3)4)18-29(27(32)33-10,17-15-21(5)6)26(31)24(28)25(30)22(7)8/h12-13,15,22-24H,11,14,16-18H2,1-10H3

> <INCHI_KEY>
QVUJYADKXQKJHK-UHFFFAOYSA-N

> <FORMULA>
C29H46O4

> <MOLECULAR_WEIGHT>
458.6731

> <EXACT_MASS>
458.33960996

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
55.2280582288209

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 4-methyl-1,5-bis(3-methylbut-2-en-1-yl)-4-(4-methylpent-3-en-1-yl)-3-(2-methylpropanoyl)-2-oxocyclohexane-1-carboxylate

> <ALOGPS_LOGP>
6.12

> <JCHEM_LOGP>
8.196698833000001

> <ALOGPS_LOGS>
-5.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.910796124719633

> <JCHEM_PKA_STRONGEST_BASIC>
-6.996007611337291

> <JCHEM_POLAR_SURFACE_AREA>
60.440000000000005

> <JCHEM_REFRACTIVITY>
138.63150000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.94e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 4-methyl-1,5-bis(3-methylbut-2-en-1-yl)-4-(4-methylpent-3-en-1-yl)-3-(2-methylpropanoyl)-2-oxocyclohexane-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035995
     RDKit          3D
2-(Methoxycarbonyl)-5-methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopro...
 79 79  0  0  0  0  0  0  0  0999 V2000
   -2.4634   -0.8673   -3.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1746   -0.3775   -2.5152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7024   -1.1615   -1.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5043   -2.3860   -1.6937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4336   -0.5232   -0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7500   -0.0240    0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6891   -1.1497    0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8570   -1.2378   -0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7744   -2.4049    0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3177   -0.1651   -0.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5310    0.6669   -0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9170    0.4221   -0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5997    1.7753   -0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    2.5215   -1.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5764    3.6604   -1.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1338    4.3731   -0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2585    4.2971   -2.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4200   -0.6154    0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4976   -0.0967    1.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8672   -1.8706   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9305   -1.9278   -1.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2829   -1.5103   -0.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9932   -0.5671   -1.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3917    0.1572   -2.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3672   -0.1863   -0.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3062   -1.1002    1.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110   -0.1867    2.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4587    0.9189    2.8921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9887   -0.6454    3.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4263   -1.9010    4.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151    0.4041    4.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8542   -1.5020    0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3300   -2.6185    0.8056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5185   -0.8613   -4.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8861   -1.9040   -3.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2352   -0.2242   -4.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1818    0.7694   -0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5227    0.4494    1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4445   -1.9809    1.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2637   -3.2558    0.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6426   -2.1432    0.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1346   -2.7944   -0.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8338   -0.2102   -1.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4278   -0.2547   -1.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1754    0.8574   -0.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7936    1.0414   -1.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8899    1.4965    0.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2367    0.0534   -1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7015    1.7169   -0.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2805    2.3370    0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5219    2.0378   -2.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7852    3.8861    0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9430    4.3341    0.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0808    5.4564   -0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640    3.5492   -3.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5397    5.0593   -2.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1521    4.8049   -3.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292    1.0057    1.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3933   -0.5318    2.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5203   -0.2975    1.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1447   -2.5885    0.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9619   -2.3680   -0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0311   -3.0364   -1.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6306   -1.5330   -2.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7691   -2.0159    0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4058    0.5825   -2.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2611   -0.6180   -3.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868    0.9100   -2.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1533   -0.7679   -1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5575   -0.3447    0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5670    0.8851   -1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024   -2.0331    2.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8971   -0.9521    3.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5789   -1.7649    4.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4942   -2.7029    3.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0971   -2.1951    5.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3958    1.3816    4.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5228    0.4072    5.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3207    0.1858    5.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
  5 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 15 17  1  0
 12 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 18 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 26 32  1  0
 32 33  2  0
 32  5  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  9 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 16 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 17 57  1  0
 19 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 24 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  0
 25 70  1  0
 25 71  1  0
 26 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
 31 77  1  0
 31 78  1  0
 31 79  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -0.663   1.462   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.663  -0.077   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.668  -0.847   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.997  -0.077   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.997   1.462   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.668   2.229   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.331   2.232   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.665   1.462   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.000   2.232   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.665  -0.077   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.331   3.771   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.668   3.769   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.433   2.796   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.997   0.693   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.331   1.462   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.666   0.693   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.000   1.462   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.666  -0.847   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.668  -2.386   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.666  -3.156   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.666  -4.695   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.000  -5.464   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.668  -5.464   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.997  -1.616   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.331  -0.847   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.331  -2.386   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.665  -3.156   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.665  -4.695   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.000  -5.464   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.331  -5.464   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.663   4.131   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -2.972   2.796   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.433   5.464   0.000  0.00  0.00           C+0
CONECT    1    2    6   13   14                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   19                                                  
CONECT    4    3    5   24   25                                             
CONECT    5    4    6    7                                                  
CONECT    6    1    5   12                                                  
CONECT    7    5    8   11                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    7                                                            
CONECT   12    6                                                            
CONECT   13    1   31   32                                                  
CONECT   14    1   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19    3   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24    4                                                            
CONECT   25    4   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   13   33                                                       
CONECT   32   13                                                            
CONECT   33   31                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   66    0
END

COMPND    HMDB0035995
HETATM    1  C1  UNL     1      -2.463  -0.867  -3.815  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.175  -0.378  -2.515  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.702  -1.162  -1.496  1.00  0.00           C  
HETATM    4  O2  UNL     1      -1.504  -2.386  -1.694  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.434  -0.523  -0.158  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.750  -0.024   0.375  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.689  -1.150   0.531  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.857  -1.238  -0.083  1.00  0.00           C  
HETATM    9  C7  UNL     1      -5.774  -2.405   0.108  1.00  0.00           C  
HETATM   10  C8  UNL     1      -5.318  -0.165  -0.987  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.531   0.667  -0.406  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.917   0.422  -0.316  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.600   1.775  -0.193  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.220   2.521  -1.451  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.576   3.660  -1.455  1.00  0.00           C  
HETATM   16  C14 UNL     1       0.134   4.373  -0.226  1.00  0.00           C  
HETATM   17  C15 UNL     1       0.258   4.297  -2.761  1.00  0.00           C  
HETATM   18  C16 UNL     1       1.420  -0.615   0.628  1.00  0.00           C  
HETATM   19  C17 UNL     1       2.498  -0.097   1.539  1.00  0.00           C  
HETATM   20  C18 UNL     1       1.867  -1.871  -0.021  1.00  0.00           C  
HETATM   21  C19 UNL     1       2.930  -1.928  -1.007  1.00  0.00           C  
HETATM   22  C20 UNL     1       4.283  -1.510  -0.646  1.00  0.00           C  
HETATM   23  C21 UNL     1       4.993  -0.567  -1.238  1.00  0.00           C  
HETATM   24  C22 UNL     1       4.392   0.157  -2.383  1.00  0.00           C  
HETATM   25  C23 UNL     1       6.367  -0.186  -0.821  1.00  0.00           C  
HETATM   26  C24 UNL     1       0.306  -1.100   1.592  1.00  0.00           C  
HETATM   27  C25 UNL     1       0.011  -0.187   2.680  1.00  0.00           C  
HETATM   28  O3  UNL     1       0.459   0.919   2.892  1.00  0.00           O  
HETATM   29  C26 UNL     1      -0.989  -0.645   3.710  1.00  0.00           C  
HETATM   30  C27 UNL     1      -0.426  -1.901   4.366  1.00  0.00           C  
HETATM   31  C28 UNL     1      -1.315   0.404   4.717  1.00  0.00           C  
HETATM   32  C29 UNL     1      -0.854  -1.502   0.754  1.00  0.00           C  
HETATM   33  O4  UNL     1      -1.330  -2.619   0.806  1.00  0.00           O  
HETATM   34  H1  UNL     1      -1.518  -0.861  -4.396  1.00  0.00           H  
HETATM   35  H2  UNL     1      -2.886  -1.904  -3.779  1.00  0.00           H  
HETATM   36  H3  UNL     1      -3.235  -0.224  -4.289  1.00  0.00           H  
HETATM   37  H4  UNL     1      -3.182   0.769  -0.297  1.00  0.00           H  
HETATM   38  H5  UNL     1      -2.523   0.449   1.370  1.00  0.00           H  
HETATM   39  H6  UNL     1      -3.445  -1.981   1.200  1.00  0.00           H  
HETATM   40  H7  UNL     1      -5.264  -3.256   0.612  1.00  0.00           H  
HETATM   41  H8  UNL     1      -6.643  -2.143   0.723  1.00  0.00           H  
HETATM   42  H9  UNL     1      -6.135  -2.794  -0.876  1.00  0.00           H  
HETATM   43  H10 UNL     1      -4.834  -0.210  -1.966  1.00  0.00           H  
HETATM   44  H11 UNL     1      -6.428  -0.255  -1.180  1.00  0.00           H  
HETATM   45  H12 UNL     1      -5.175   0.857  -0.572  1.00  0.00           H  
HETATM   46  H13 UNL     1      -0.794   1.041  -1.420  1.00  0.00           H  
HETATM   47  H14 UNL     1      -0.890   1.497   0.277  1.00  0.00           H  
HETATM   48  H15 UNL     1       1.237   0.053  -1.342  1.00  0.00           H  
HETATM   49  H16 UNL     1       2.702   1.717  -0.197  1.00  0.00           H  
HETATM   50  H17 UNL     1       1.280   2.337   0.702  1.00  0.00           H  
HETATM   51  H18 UNL     1       1.522   2.038  -2.372  1.00  0.00           H  
HETATM   52  H19 UNL     1      -0.785   3.886   0.152  1.00  0.00           H  
HETATM   53  H20 UNL     1       0.943   4.334   0.534  1.00  0.00           H  
HETATM   54  H21 UNL     1      -0.081   5.456  -0.456  1.00  0.00           H  
HETATM   55  H22 UNL     1      -0.064   3.549  -3.518  1.00  0.00           H  
HETATM   56  H23 UNL     1      -0.540   5.059  -2.675  1.00  0.00           H  
HETATM   57  H24 UNL     1       1.152   4.805  -3.199  1.00  0.00           H  
HETATM   58  H25 UNL     1       2.429   1.006   1.692  1.00  0.00           H  
HETATM   59  H26 UNL     1       2.393  -0.532   2.576  1.00  0.00           H  
HETATM   60  H27 UNL     1       3.520  -0.298   1.248  1.00  0.00           H  
HETATM   61  H28 UNL     1       2.145  -2.588   0.819  1.00  0.00           H  
HETATM   62  H29 UNL     1       0.962  -2.368  -0.458  1.00  0.00           H  
HETATM   63  H30 UNL     1       3.031  -3.036  -1.264  1.00  0.00           H  
HETATM   64  H31 UNL     1       2.631  -1.533  -2.036  1.00  0.00           H  
HETATM   65  H32 UNL     1       4.769  -2.016   0.184  1.00  0.00           H  
HETATM   66  H33 UNL     1       3.406   0.583  -2.173  1.00  0.00           H  
HETATM   67  H34 UNL     1       4.261  -0.618  -3.196  1.00  0.00           H  
HETATM   68  H35 UNL     1       5.087   0.910  -2.817  1.00  0.00           H  
HETATM   69  H36 UNL     1       7.153  -0.768  -1.369  1.00  0.00           H  
HETATM   70  H37 UNL     1       6.557  -0.345   0.254  1.00  0.00           H  
HETATM   71  H38 UNL     1       6.567   0.885  -1.111  1.00  0.00           H  
HETATM   72  H39 UNL     1       0.702  -2.033   2.056  1.00  0.00           H  
HETATM   73  H40 UNL     1      -1.897  -0.952   3.153  1.00  0.00           H  
HETATM   74  H41 UNL     1       0.579  -1.765   4.763  1.00  0.00           H  
HETATM   75  H42 UNL     1      -0.494  -2.703   3.597  1.00  0.00           H  
HETATM   76  H43 UNL     1      -1.097  -2.195   5.210  1.00  0.00           H  
HETATM   77  H44 UNL     1      -1.396   1.382   4.184  1.00  0.00           H  
HETATM   78  H45 UNL     1      -0.523   0.407   5.494  1.00  0.00           H  
HETATM   79  H46 UNL     1      -2.321   0.186   5.129  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   11   32
CONECT    6    7   37   38
CONECT    7    8    8   39
CONECT    8    9   10
CONECT    9   40   41   42
CONECT   10   43   44   45
CONECT   11   12   46   47
CONECT   12   13   18   48
CONECT   13   14   49   50
CONECT   14   15   15   51
CONECT   15   16   17
CONECT   16   52   53   54
CONECT   17   55   56   57
CONECT   18   19   20   26
CONECT   19   58   59   60
CONECT   20   21   61   62
CONECT   21   22   63   64
CONECT   22   23   23   65
CONECT   23   24   25
CONECT   24   66   67   68
CONECT   25   69   70   71
CONECT   26   27   32   72
CONECT   27   28   28   29
CONECT   29   30   31   73
CONECT   30   74   75   76
CONECT   31   77   78   79
CONECT   32   33   33
END

HMDB0035995
     RDKit          3D
2-(Methoxycarbonyl)-5-methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopro...
 79 79  0  0  0  0  0  0  0  0999 V2000
   -2.4634   -0.8673   -3.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1746   -0.3775   -2.5152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7024   -1.1615   -1.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5043   -2.3860   -1.6937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4336   -0.5232   -0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7500   -0.0240    0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6891   -1.1497    0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8570   -1.2378   -0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7744   -2.4049    0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3177   -0.1651   -0.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5310    0.6669   -0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9170    0.4221   -0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5997    1.7753   -0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    2.5215   -1.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5764    3.6604   -1.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1338    4.3731   -0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2585    4.2971   -2.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4200   -0.6154    0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4976   -0.0967    1.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8672   -1.8706   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9305   -1.9278   -1.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2829   -1.5103   -0.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9932   -0.5671   -1.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3917    0.1572   -2.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3672   -0.1863   -0.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3062   -1.1002    1.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110   -0.1867    2.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4587    0.9189    2.8921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9887   -0.6454    3.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4263   -1.9010    4.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151    0.4041    4.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8542   -1.5020    0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3300   -2.6185    0.8056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5185   -0.8613   -4.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8861   -1.9040   -3.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2352   -0.2242   -4.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1818    0.7694   -0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5227    0.4494    1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4445   -1.9809    1.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2637   -3.2558    0.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6426   -2.1432    0.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1346   -2.7944   -0.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8338   -0.2102   -1.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4278   -0.2547   -1.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1754    0.8574   -0.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7936    1.0414   -1.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8899    1.4965    0.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2367    0.0534   -1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7015    1.7169   -0.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2805    2.3370    0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5219    2.0378   -2.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7852    3.8861    0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9430    4.3341    0.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0808    5.4564   -0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640    3.5492   -3.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5397    5.0593   -2.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1521    4.8049   -3.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292    1.0057    1.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3933   -0.5318    2.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5203   -0.2975    1.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1447   -2.5885    0.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9619   -2.3680   -0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0311   -3.0364   -1.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6306   -1.5330   -2.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7691   -2.0159    0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4058    0.5825   -2.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2611   -0.6180   -3.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868    0.9100   -2.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1533   -0.7679   -1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5575   -0.3447    0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5670    0.8851   -1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024   -2.0331    2.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8971   -0.9521    3.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5789   -1.7649    4.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4942   -2.7029    3.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0971   -2.1951    5.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3958    1.3816    4.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5228    0.4072    5.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3207    0.1858    5.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
  5 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 15 17  1  0
 12 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 18 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 26 32  1  0
 32 33  2  0
 32  5  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  9 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
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 10 45  1  0
 11 46  1  0
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 12 48  1  0
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 14 51  1  0
 16 52  1  0
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 30 76  1  0
 31 77  1  0
 31 78  1  0
 31 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl 4-methyl-1,5-bis(3-methylbut-2-en-1-yl)-4-(4-methylpent-3-en-1-yl)-3-(2-methylpropanoyl)-2-oxocyclohexane-1-carboxylic acid	HMDB

Chemical Formula

C₂₉H₄₆O₄

Average Molecular Weight

458.6731

Monoisotopic Molecular Weight

458.33960996

IUPAC Name

methyl 4-methyl-1,5-bis(3-methylbut-2-en-1-yl)-4-(4-methylpent-3-en-1-yl)-3-(2-methylpropanoyl)-2-oxocyclohexane-1-carboxylate

Traditional Name

methyl 4-methyl-1,5-bis(3-methylbut-2-en-1-yl)-4-(4-methylpent-3-en-1-yl)-3-(2-methylpropanoyl)-2-oxocyclohexane-1-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1(CC=C(C)C)CC(CC=C(C)C)C(C)(CCC=C(C)C)C(C(=O)C(C)C)C1=O

InChI Identifier

InChI=1S/C29H46O4/c1-19(2)12-11-16-28(9)23(14-13-20(3)4)18-29(27(32)33-10,17-15-21(5)6)26(31)24(28)25(30)22(7)8/h12-13,15,22-24H,11,14,16-18H2,1-10H3

InChI Key

QVUJYADKXQKJHK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Monocyclic monoterpenoids

Alternative Parents

Substituents

Monocyclic monoterpenoid
Fatty acid ester
1,3-diketone
1,3-dicarbonyl compound
Fatty acyl
Methyl ester
Cyclic ketone
Ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0035995)
Cell membrane (HMDB: HMDB0035995)

Cellular substructure

Extracellular (HMDB: HMDB0035995)
Membrane (HMDB: HMDB0035995)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035995)

Source

Endogenous

Endogenous (HMDB: HMDB0035995)

Plant

Plant (HMDB: HMDB0035995)

Animal

Animal (HMDB: HMDB0035995)

Exogenous

Food

Food (HMDB: HMDB0035995)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035995)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035995)

Cellular process

Cell signaling (HMDB: HMDB0035995)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035995)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035995)

Nutrient

Nutrient (HMDB: HMDB0035995)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035995)

Emulsifier (HMDB: HMDB0035995)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00099 g/L	ALOGPS
logP	6.12	ALOGPS
logP	8.2	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	60.44 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	138.63 m³·mol⁻¹	ChemAxon
Polarizability	55.23 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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
DeepCCS	[M+H]+	221.174	30932474
DeepCCS	[M-H]-	218.817	30932474
DeepCCS	[M-2H]-	251.82	30932474
DeepCCS	[M+Na]+	227.268	30932474
AllCCS	[M+H]+	213.7	32859911
AllCCS	[M+H-H2O]+	211.8	32859911
AllCCS	[M+NH4]+	215.4	32859911
AllCCS	[M+Na]+	215.9	32859911
AllCCS	[M-H]-	227.8	32859911
AllCCS	[M+Na-2H]-	229.8	32859911
AllCCS	[M+HCOO]-	232.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-(Methoxycarbonyl)-5-methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone	COC(=O)C1(CC=C(C)C)CC(CC=C(C)C)C(C)(CCC=C(C)C)C(C(=O)C(C)C)C1=O	3182.0	Standard polar	33892256
2-(Methoxycarbonyl)-5-methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone	COC(=O)C1(CC=C(C)C)CC(CC=C(C)C)C(C)(CCC=C(C)C)C(C(=O)C(C)C)C1=O	2736.8	Standard non polar	33892256
2-(Methoxycarbonyl)-5-methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone	COC(=O)C1(CC=C(C)C)CC(CC=C(C)C)C(C)(CCC=C(C)C)C(C(=O)C(C)C)C1=O	2684.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-(Methoxycarbonyl)-5-methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone,1TMS,isomer #1	COC(=O)C1(CC=C(C)C)CC(CC=C(C)C)C(C)(CCC=C(C)C)C(C(O[Si](C)(C)C)=C(C)C)C1=O	2968.8	Semi standard non polar	33892256
2-(Methoxycarbonyl)-5-methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone,1TMS,isomer #1	COC(=O)C1(CC=C(C)C)CC(CC=C(C)C)C(C)(CCC=C(C)C)C(C(O[Si](C)(C)C)=C(C)C)C1=O	2896.1	Standard non polar	33892256
2-(Methoxycarbonyl)-5-methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone,1TMS,isomer #2	COC(=O)C1(CC=C(C)C)CC(CC=C(C)C)C(C)(CCC=C(C)C)C(=C(O[Si](C)(C)C)C(C)C)C1=O	2897.5	Semi standard non polar	33892256
2-(Methoxycarbonyl)-5-methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone,1TMS,isomer #2	COC(=O)C1(CC=C(C)C)CC(CC=C(C)C)C(C)(CCC=C(C)C)C(=C(O[Si](C)(C)C)C(C)C)C1=O	2846.7	Standard non polar	33892256
2-(Methoxycarbonyl)-5-methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone,1TMS,isomer #3	COC(=O)C1(CC=C(C)C)CC(CC=C(C)C)C(C)(CCC=C(C)C)C(C(=O)C(C)C)=C1O[Si](C)(C)C	2882.3	Semi standard non polar	33892256
2-(Methoxycarbonyl)-5-methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone,1TMS,isomer #3	COC(=O)C1(CC=C(C)C)CC(CC=C(C)C)C(C)(CCC=C(C)C)C(C(=O)C(C)C)=C1O[Si](C)(C)C	2822.9	Standard non polar	33892256
2-(Methoxycarbonyl)-5-methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone,2TMS,isomer #1	COC(=O)C1(CC=C(C)C)CC(CC=C(C)C)C(C)(CCC=C(C)C)C(C(O[Si](C)(C)C)=C(C)C)=C1O[Si](C)(C)C	2955.3	Semi standard non polar	33892256
2-(Methoxycarbonyl)-5-methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone,2TMS,isomer #1	COC(=O)C1(CC=C(C)C)CC(CC=C(C)C)C(C)(CCC=C(C)C)C(C(O[Si](C)(C)C)=C(C)C)=C1O[Si](C)(C)C	2903.4	Standard non polar	33892256
2-(Methoxycarbonyl)-5-methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone,1TBDMS,isomer #1	COC(=O)C1(CC=C(C)C)CC(CC=C(C)C)C(C)(CCC=C(C)C)C(C(O[Si](C)(C)C(C)(C)C)=C(C)C)C1=O	3214.2	Semi standard non polar	33892256
2-(Methoxycarbonyl)-5-methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone,1TBDMS,isomer #1	COC(=O)C1(CC=C(C)C)CC(CC=C(C)C)C(C)(CCC=C(C)C)C(C(O[Si](C)(C)C(C)(C)C)=C(C)C)C1=O	3104.3	Standard non polar	33892256
2-(Methoxycarbonyl)-5-methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone,1TBDMS,isomer #2	COC(=O)C1(CC=C(C)C)CC(CC=C(C)C)C(C)(CCC=C(C)C)C(=C(O[Si](C)(C)C(C)(C)C)C(C)C)C1=O	3133.3	Semi standard non polar	33892256
2-(Methoxycarbonyl)-5-methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone,1TBDMS,isomer #2	COC(=O)C1(CC=C(C)C)CC(CC=C(C)C)C(C)(CCC=C(C)C)C(=C(O[Si](C)(C)C(C)(C)C)C(C)C)C1=O	3042.8	Standard non polar	33892256
2-(Methoxycarbonyl)-5-methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone,1TBDMS,isomer #3	COC(=O)C1(CC=C(C)C)CC(CC=C(C)C)C(C)(CCC=C(C)C)C(C(=O)C(C)C)=C1O[Si](C)(C)C(C)(C)C	3116.2	Semi standard non polar	33892256
2-(Methoxycarbonyl)-5-methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone,1TBDMS,isomer #3	COC(=O)C1(CC=C(C)C)CC(CC=C(C)C)C(C)(CCC=C(C)C)C(C(=O)C(C)C)=C1O[Si](C)(C)C(C)(C)C	3018.9	Standard non polar	33892256
2-(Methoxycarbonyl)-5-methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone,2TBDMS,isomer #1	COC(=O)C1(CC=C(C)C)CC(CC=C(C)C)C(C)(CCC=C(C)C)C(C(O[Si](C)(C)C(C)(C)C)=C(C)C)=C1O[Si](C)(C)C(C)(C)C	3381.2	Semi standard non polar	33892256
2-(Methoxycarbonyl)-5-methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone,2TBDMS,isomer #1	COC(=O)C1(CC=C(C)C)CC(CC=C(C)C)C(C)(CCC=C(C)C)C(C(O[Si](C)(C)C(C)(C)C)=C(C)C)=C1O[Si](C)(C)C(C)(C)C	3277.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(Methoxycarbonyl)-5-methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-00mx-7317900000-f6fac39c227cef8ba221	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(Methoxycarbonyl)-5-methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone 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 - 2-(Methoxycarbonyl)-5-methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone 10V, Positive-QTOF	splash10-0avi-2001900000-78bafe90c76d2498769f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Methoxycarbonyl)-5-methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone 20V, Positive-QTOF	splash10-00di-9004400000-87ab38ec424caa10cacf	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Methoxycarbonyl)-5-methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone 40V, Positive-QTOF	splash10-00di-9002000000-38bf86a538193e97ebfd	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Methoxycarbonyl)-5-methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone 10V, Negative-QTOF	splash10-0a4i-0001900000-79207fde97e1f68f3232	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Methoxycarbonyl)-5-methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone 20V, Negative-QTOF	splash10-0a4r-1004900000-d12fc62d39ce63b5d4d6	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Methoxycarbonyl)-5-methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone 40V, Negative-QTOF	splash10-057i-2009100000-6ea39238e6ac82fd6682	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Methoxycarbonyl)-5-methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone 10V, Negative-QTOF	splash10-0a4i-0001900000-fd9061608d2d653cd2b0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Methoxycarbonyl)-5-methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone 20V, Negative-QTOF	splash10-0adi-5007900000-901b893d246dc2330adf	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Methoxycarbonyl)-5-methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone 40V, Negative-QTOF	splash10-0kxr-1809000000-2096716417015337ceba	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Methoxycarbonyl)-5-methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone 10V, Positive-QTOF	splash10-000x-0009400000-2711f4961f13ee5cc6be	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Methoxycarbonyl)-5-methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone 20V, Positive-QTOF	splash10-02u0-0009000000-34db0492c6506acdb689	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Methoxycarbonyl)-5-methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone 40V, Positive-QTOF	splash10-052f-9104000000-686421b54f689552500d	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB014804

KNApSAcK ID

Not Available

Chemspider ID

35014061

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73106016

PDB ID

Not Available

ChEBI ID

175646

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 2-(Methoxycarbonyl)-5-methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone (HMDB0035995)

MOL for HMDB0035995 (2-(Methoxycarbonyl)-5-methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone)

3D MOL for HMDB0035995 (2-(Methoxycarbonyl)-5-methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone)

3D SDF for HMDB0035995 (2-(Methoxycarbonyl)-5-methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone)

3D-SDF for HMDB0035995 (2-(Methoxycarbonyl)-5-methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone)

PDB for HMDB0035995 (2-(Methoxycarbonyl)-5-methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone)

3D PDB for HMDB0035995 (2-(Methoxycarbonyl)-5-methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone)

SMILES for HMDB0035995 (2-(Methoxycarbonyl)-5-methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone)

INCHI for HMDB0035995 (2-(Methoxycarbonyl)-5-methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone)

Structure for HMDB0035995 (2-(Methoxycarbonyl)-5-methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone)

3D Structure for HMDB0035995 (2-(Methoxycarbonyl)-5-methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra