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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:03:37 UTC

Update Date

2021-09-26 23:03:49 UTC

HMDB ID

HMDB0251668

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2E)-2-[(4,5-Dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoic acid

Description

2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoic acid belongs to the class of organic compounds known as ubiquinones. These are coenzyme Q derivatives containing a 5, 6-dimethoxy-3-methyl(1,4-benzoquinone) moiety to which an isoprenyl group is attached at ring position 2(or 6). Based on a literature review very few articles have been published on 2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2e)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2E)-2-[(4,5-Dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112111032D          

 27 27  0  0  0  0            999 V2000
   -4.9226    1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1124    1.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7622    1.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2221    0.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4120    0.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8719    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0618    0.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0184    1.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7484    2.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0618    2.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6019    3.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4120    3.1084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3318    4.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4783    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0184    3.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8285    3.7321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7484    4.9793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5585    5.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8719    4.6675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6820    4.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3318    1.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5585    0.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884   -0.0098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3686    0.9257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 13 24  1  0  0  0  0
 10 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END

HMDB0251668
     RDKit          3D
(2E)-2-[(4,5-Dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]...
 57 57  0  0  0  0  0  0  0  0999 V2000
   -6.4827    3.1312   -0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9946    2.2050    0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9187    0.7503    0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6199    0.0864    0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7804    0.5805   -0.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4776   -0.2074   -1.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6473   -0.1236    0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3823   -0.9152    0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4589   -0.4438   -1.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7442   -1.3802   -0.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8422   -1.0864   -0.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2489   -0.7100   -0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4059    0.5947   -0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2865    1.5346   -0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7642    1.0374    0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    2.2767    0.4688 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9125    0.1435    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1905    0.5816    0.3680 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5346    1.3695    1.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7644   -1.1441   -0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8327   -1.9923   -0.2397 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5478   -2.4510    0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3838   -1.5888   -0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3118   -2.8276   -0.7487 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3066   -2.7720   -1.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874   -3.6632   -1.5524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9734   -3.0592   -1.7289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2581    3.9725   -0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4818    2.7308   -1.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5655    3.6660   -0.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0903    2.4454    0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5069    2.4497    1.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4100    0.2624    1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6463    0.4349   -0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0809    0.1229    1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7974   -1.0281    0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5352    1.6650   -0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3237    0.4601   -1.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6864   -1.2882   -1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9266    0.1757   -1.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3526    0.9320    0.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2009   -0.5564    1.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8297   -0.7433    1.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6005   -1.9902    0.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9145   -0.5958   -2.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2083    0.5889   -0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1912   -2.4369   -0.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6275    2.5636    0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4845    1.2829    0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8487    1.6709   -1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9886    2.3202    1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4176    0.8510    2.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6452    1.5328    1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3653   -3.1324    0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -2.8166    1.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0256   -1.5362    1.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4581   -3.9300   -1.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  2  0
 10 25  1  0
 25 26  2  0
 25 27  1  0
 23 12  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 11 47  1  0
 14 48  1  0
 14 49  1  0
 14 50  1  0
 19 51  1  0
 19 52  1  0
 19 53  1  0
 22 54  1  0
 22 55  1  0
 22 56  1  0
 27 57  1  0
M  END


  Mrv1652309112111032D          

 27 27  0  0  0  0            999 V2000
   -4.9226    1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1124    1.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7622    1.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2221    0.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4120    0.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8719    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0618    0.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0184    1.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7484    2.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0618    2.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6019    3.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4120    3.1084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3318    4.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4783    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0184    3.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8285    3.7321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7484    4.9793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5585    5.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8719    4.6675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6820    4.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3318    1.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5585    0.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884   -0.0098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3686    0.9257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 13 24  1  0  0  0  0
 10 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251668

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCC(=CC1=C(C)C(=O)C(OC)=C(OC)C1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O6/c1-5-6-7-8-9-10-11-12-15(21(24)25)13-16-14(2)17(22)19(26-3)20(27-4)18(16)23/h13H,5-12H2,1-4H3,(H,24,25)

> <INCHI_KEY>
AALSSIXXBDPENJ-UHFFFAOYSA-N

> <FORMULA>
C21H30O6

> <MOLECULAR_WEIGHT>
378.465

> <EXACT_MASS>
378.204238686

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
42.1018407163691

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoic acid

> <ALOGPS_LOGP>
3.89

> <JCHEM_LOGP>
4.5223730699999996

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.44256315516877

> <JCHEM_PKA_STRONGEST_BASIC>
-4.719978449397354

> <JCHEM_POLAR_SURFACE_AREA>
89.90000000000002

> <JCHEM_REFRACTIVITY>
106.30599999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.54e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251668
     RDKit          3D
(2E)-2-[(4,5-Dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]...
 57 57  0  0  0  0  0  0  0  0999 V2000
   -6.4827    3.1312   -0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9946    2.2050    0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9187    0.7503    0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6199    0.0864    0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7804    0.5805   -0.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4776   -0.2074   -1.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6473   -0.1236    0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3823   -0.9152    0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4589   -0.4438   -1.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7442   -1.3802   -0.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8422   -1.0864   -0.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2489   -0.7100   -0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4059    0.5947   -0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2865    1.5346   -0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7642    1.0374    0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    2.2767    0.4688 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9125    0.1435    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1905    0.5816    0.3680 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5346    1.3695    1.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7644   -1.1441   -0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8327   -1.9923   -0.2397 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5478   -2.4510    0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3838   -1.5888   -0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3118   -2.8276   -0.7487 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3066   -2.7720   -1.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874   -3.6632   -1.5524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9734   -3.0592   -1.7289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2581    3.9725   -0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4818    2.7308   -1.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5655    3.6660   -0.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0903    2.4454    0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5069    2.4497    1.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4100    0.2624    1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6463    0.4349   -0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0809    0.1229    1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7974   -1.0281    0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5352    1.6650   -0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3237    0.4601   -1.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6864   -1.2882   -1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9266    0.1757   -1.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3526    0.9320    0.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2009   -0.5564    1.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8297   -0.7433    1.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6005   -1.9902    0.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9145   -0.5958   -2.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2083    0.5889   -0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1912   -2.4369   -0.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6275    2.5636    0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4845    1.2829    0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8487    1.6709   -1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9886    2.3202    1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4176    0.8510    2.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6452    1.5328    1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3653   -3.1324    0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -2.8166    1.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0256   -1.5362    1.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4581   -3.9300   -1.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  2  0
 10 25  1  0
 25 26  2  0
 25 27  1  0
 23 12  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 11 47  1  0
 14 48  1  0
 14 49  1  0
 14 50  1  0
 19 51  1  0
 19 52  1  0
 19 53  1  0
 22 54  1  0
 22 55  1  0
 22 56  1  0
 27 57  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -9.189   3.183   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.677   3.474   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.156   2.601   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.148   1.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.636   1.728   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.628   0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.115   0.855   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.389   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.901   2.601   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.405   4.056   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.397   5.220   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.115   4.929   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.123   6.093   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.636   5.802   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.619   7.549   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.893   7.840   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.901   6.675   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.413   6.967   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.397   9.295   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.909   9.586   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.628   8.713   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.140   8.422   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.619   3.474   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.909   1.437   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.405  -0.018   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       4.421   1.728   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   25                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14   24                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   22                                                  
CONECT   17   16   18   20                                                  
CONECT   18   17   12   19                                                  
CONECT   19   18                                                            
CONECT   20   17   21                                                       
CONECT   21   20                                                            
CONECT   22   16   23                                                       
CONECT   23   22                                                            
CONECT   24   13                                                            
CONECT   25   10   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   54    0
END

COMPND    HMDB0251668
HETATM    1  C1  UNL     1      -6.483   3.131  -0.439  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.995   2.205   0.597  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.919   0.750   0.359  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.620   0.086   0.201  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.780   0.580  -0.924  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.478  -0.207  -1.055  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.647  -0.124   0.190  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.382  -0.915   0.076  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.459  -0.444  -1.013  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.744  -1.380  -0.987  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.842  -1.086  -0.737  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.249  -0.710  -0.417  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.406   0.595  -0.108  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.287   1.535  -0.091  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.764   1.037   0.168  1.00  0.00           C  
HETATM   16  O1  UNL     1       4.899   2.277   0.469  1.00  0.00           O  
HETATM   17  C16 UNL     1       5.912   0.144   0.115  1.00  0.00           C  
HETATM   18  O2  UNL     1       7.191   0.582   0.368  1.00  0.00           O  
HETATM   19  C17 UNL     1       7.535   1.370   1.464  1.00  0.00           C  
HETATM   20  C18 UNL     1       5.764  -1.144  -0.190  1.00  0.00           C  
HETATM   21  O3  UNL     1       6.833  -1.992  -0.240  1.00  0.00           O  
HETATM   22  C19 UNL     1       7.548  -2.451   0.891  1.00  0.00           C  
HETATM   23  C20 UNL     1       4.384  -1.589  -0.463  1.00  0.00           C  
HETATM   24  O4  UNL     1       4.312  -2.828  -0.749  1.00  0.00           O  
HETATM   25  C21 UNL     1       0.307  -2.772  -1.444  1.00  0.00           C  
HETATM   26  O5  UNL     1       1.187  -3.663  -1.552  1.00  0.00           O  
HETATM   27  O6  UNL     1      -0.973  -3.059  -1.729  1.00  0.00           O  
HETATM   28  H1  UNL     1      -7.258   3.973  -0.510  1.00  0.00           H  
HETATM   29  H2  UNL     1      -6.482   2.731  -1.478  1.00  0.00           H  
HETATM   30  H3  UNL     1      -5.565   3.666  -0.235  1.00  0.00           H  
HETATM   31  H4  UNL     1      -8.090   2.445   0.789  1.00  0.00           H  
HETATM   32  H5  UNL     1      -6.507   2.450   1.593  1.00  0.00           H  
HETATM   33  H6  UNL     1      -7.410   0.262   1.273  1.00  0.00           H  
HETATM   34  H7  UNL     1      -7.646   0.435  -0.461  1.00  0.00           H  
HETATM   35  H8  UNL     1      -5.081   0.123   1.184  1.00  0.00           H  
HETATM   36  H9  UNL     1      -5.797  -1.028   0.047  1.00  0.00           H  
HETATM   37  H10 UNL     1      -4.535   1.665  -0.815  1.00  0.00           H  
HETATM   38  H11 UNL     1      -5.324   0.460  -1.876  1.00  0.00           H  
HETATM   39  H12 UNL     1      -3.686  -1.288  -1.250  1.00  0.00           H  
HETATM   40  H13 UNL     1      -2.927   0.176  -1.930  1.00  0.00           H  
HETATM   41  H14 UNL     1      -2.353   0.932   0.361  1.00  0.00           H  
HETATM   42  H15 UNL     1      -3.201  -0.556   1.068  1.00  0.00           H  
HETATM   43  H16 UNL     1      -0.830  -0.743   1.057  1.00  0.00           H  
HETATM   44  H17 UNL     1      -1.600  -1.990   0.069  1.00  0.00           H  
HETATM   45  H18 UNL     1      -0.914  -0.596  -2.017  1.00  0.00           H  
HETATM   46  H19 UNL     1      -0.208   0.589  -0.877  1.00  0.00           H  
HETATM   47  H20 UNL     1       2.191  -2.437  -0.647  1.00  0.00           H  
HETATM   48  H21 UNL     1       2.627   2.564   0.262  1.00  0.00           H  
HETATM   49  H22 UNL     1       1.484   1.283   0.628  1.00  0.00           H  
HETATM   50  H23 UNL     1       1.849   1.671  -1.081  1.00  0.00           H  
HETATM   51  H24 UNL     1       6.989   2.320   1.458  1.00  0.00           H  
HETATM   52  H25 UNL     1       7.418   0.851   2.454  1.00  0.00           H  
HETATM   53  H26 UNL     1       8.645   1.533   1.400  1.00  0.00           H  
HETATM   54  H27 UNL     1       8.365  -3.132   0.621  1.00  0.00           H  
HETATM   55  H28 UNL     1       6.852  -2.817   1.645  1.00  0.00           H  
HETATM   56  H29 UNL     1       8.026  -1.536   1.353  1.00  0.00           H  
HETATM   57  H30 UNL     1      -1.458  -3.930  -1.504  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   31   32
CONECT    3    4   33   34
CONECT    4    5   35   36
CONECT    5    6   37   38
CONECT    6    7   39   40
CONECT    7    8   41   42
CONECT    8    9   43   44
CONECT    9   10   45   46
CONECT   10   11   11   25
CONECT   11   12   47
CONECT   12   13   13   23
CONECT   13   14   15
CONECT   14   48   49   50
CONECT   15   16   16   17
CONECT   17   18   20   20
CONECT   18   19
CONECT   19   51   52   53
CONECT   20   21   23
CONECT   21   22
CONECT   22   54   55   56
CONECT   23   24   24
CONECT   25   26   26   27
CONECT   27   57
END

HMDB0251668
     RDKit          3D
(2E)-2-[(4,5-Dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]...
 57 57  0  0  0  0  0  0  0  0999 V2000
   -6.4827    3.1312   -0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9946    2.2050    0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9187    0.7503    0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6199    0.0864    0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7804    0.5805   -0.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4776   -0.2074   -1.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6473   -0.1236    0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3823   -0.9152    0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4589   -0.4438   -1.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7442   -1.3802   -0.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8422   -1.0864   -0.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2489   -0.7100   -0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4059    0.5947   -0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2865    1.5346   -0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7642    1.0374    0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    2.2767    0.4688 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9125    0.1435    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1905    0.5816    0.3680 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5346    1.3695    1.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7644   -1.1441   -0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8327   -1.9923   -0.2397 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5478   -2.4510    0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3838   -1.5888   -0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3118   -2.8276   -0.7487 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3066   -2.7720   -1.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874   -3.6632   -1.5524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9734   -3.0592   -1.7289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2581    3.9725   -0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4818    2.7308   -1.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5655    3.6660   -0.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0903    2.4454    0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5069    2.4497    1.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4100    0.2624    1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6463    0.4349   -0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0809    0.1229    1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7974   -1.0281    0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5352    1.6650   -0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3237    0.4601   -1.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6864   -1.2882   -1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9266    0.1757   -1.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3526    0.9320    0.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2009   -0.5564    1.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8297   -0.7433    1.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6005   -1.9902    0.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9145   -0.5958   -2.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2083    0.5889   -0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1912   -2.4369   -0.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6275    2.5636    0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4845    1.2829    0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8487    1.6709   -1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9886    2.3202    1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4176    0.8510    2.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6452    1.5328    1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3653   -3.1324    0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -2.8166    1.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0256   -1.5362    1.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4581   -3.9300   -1.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
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 18 19  1  0
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 20 23  1  0
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 10 25  1  0
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 25 27  1  0
 23 12  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 11 47  1  0
 14 48  1  0
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 19 51  1  0
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 22 54  1  0
 22 55  1  0
 22 56  1  0
 27 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[(4,5-Dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoate	Generator
(2E)-2-[(4,5-Dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoate	Generator

Chemical Formula

C₂₁H₃₀O₆

Average Molecular Weight

378.465

Monoisotopic Molecular Weight

378.204238686

IUPAC Name

2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoic acid

Traditional Name

2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC(=CC1=C(C)C(=O)C(OC)=C(OC)C1=O)C(O)=O

InChI Identifier

InChI=1S/C21H30O6/c1-5-6-7-8-9-10-11-12-15(21(24)25)13-16-14(2)17(22)19(26-3)20(27-4)18(16)23/h13H,5-12H2,1-4H3,(H,24,25)

InChI Key

AALSSIXXBDPENJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ubiquinones. These are coenzyme Q derivatives containing a 5, 6-dimethoxy-3-methyl(1,4-benzoquinone) moiety to which an isoprenyl group is attached at ring position 2(or 6).

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Quinone and hydroquinone lipids

Direct Parent

Ubiquinones

Alternative Parents

Substituents

Ubiquinone skeleton
Medium-chain fatty acid
Quinone
P-benzoquinone
Methyl-branched fatty acid
Branched fatty acid
Fatty acyl
Fatty acid
Unsaturated fatty acid
Vinylogous ester
Cyclic ketone
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.89	ALOGPS
logP	4.52	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	4.44	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.9 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	106.31 m³·mol⁻¹	ChemAxon
Polarizability	42.1 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	205.401	30932474
DeepCCS	[M-H]-	203.043	30932474
DeepCCS	[M-2H]-	236.182	30932474
DeepCCS	[M+Na]+	211.875	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2E)-2-[(4,5-Dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoic acid	CCCCCCCCCC(=CC1=C(C)C(=O)C(OC)=C(OC)C1=O)C(O)=O	4413.2	Standard polar	33892256
(2E)-2-[(4,5-Dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoic acid	CCCCCCCCCC(=CC1=C(C)C(=O)C(OC)=C(OC)C1=O)C(O)=O	2593.0	Standard non polar	33892256
(2E)-2-[(4,5-Dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoic acid	CCCCCCCCCC(=CC1=C(C)C(=O)C(OC)=C(OC)C1=O)C(O)=O	2800.6	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 - (2E)-2-[(4,5-Dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-8249000000-32c145e10238bc547df1	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2E)-2-[(4,5-Dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2E)-2-[(4,5-Dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2E)-2-[(4,5-Dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	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 - (2E)-2-[(4,5-Dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoic acid 10V, Positive-QTOF	splash10-004i-0109000000-0718a625eeb82635cc8e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-2-[(4,5-Dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoic acid 20V, Positive-QTOF	splash10-0002-3394000000-738fde6af2a3471d5de1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-2-[(4,5-Dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoic acid 40V, Positive-QTOF	splash10-05nb-9360000000-9f16d9a6f720bd157a8d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-2-[(4,5-Dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoic acid 10V, Negative-QTOF	splash10-004i-0009000000-9a73c0f66f0c5634d258	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-2-[(4,5-Dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoic acid 20V, Negative-QTOF	splash10-004i-0209000000-b4a50f1ff8320888c4ad	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-2-[(4,5-Dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoic acid 40V, Negative-QTOF	splash10-02dr-0962000000-9141fd4aae5a78b88824	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

68054714

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131939

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (2E)-2-[(4,5-Dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoic acid (HMDB0251668)

MOL for HMDB0251668 ((2E)-2-[(4,5-Dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoic acid)

3D MOL for HMDB0251668 ((2E)-2-[(4,5-Dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoic acid)

3D SDF for HMDB0251668 ((2E)-2-[(4,5-Dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoic acid)

3D-SDF for HMDB0251668 ((2E)-2-[(4,5-Dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoic acid)

PDB for HMDB0251668 ((2E)-2-[(4,5-Dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoic acid)

3D PDB for HMDB0251668 ((2E)-2-[(4,5-Dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoic acid)

SMILES for HMDB0251668 ((2E)-2-[(4,5-Dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoic acid)

INCHI for HMDB0251668 ((2E)-2-[(4,5-Dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoic acid)

Structure for HMDB0251668 ((2E)-2-[(4,5-Dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoic acid)

3D Structure for HMDB0251668 ((2E)-2-[(4,5-Dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra