Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:38:46 UTC

Update Date

2022-03-07 02:52:40 UTC

HMDB ID

HMDB0030743

Secondary Accession Numbers

HMDB30743

Metabolite Identification

Common Name

(E,E)-Boviquinone 3

Description

(E,E)-Boviquinone 3 belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review a small amount of articles have been published on (E,E)-Boviquinone 3.

Structure

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

HMDB0030743
     RDKit          3D
(E,E)-Boviquinone 3
 53 53  0  0  0  0  0  0  0  0999 V2000
    6.1882   -0.8418    0.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0816    0.6371    1.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0493    1.3657    1.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1451    1.3022    0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1861    0.5349   -0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7590    0.7301    0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9015   -0.0964   -0.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1013   -1.5443   -0.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9610    0.4539   -1.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1324   -0.3799   -2.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3234   -0.2902   -2.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7980   -0.6968   -0.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6432   -2.0139   -0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4239    0.2394   -0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9625   -0.0153    1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4084    0.2608    1.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8401    1.1499    2.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9137    1.8112    2.9407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2628    1.4487    2.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7058    2.2812    3.1186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2166    0.7381    1.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8279   -0.1586    0.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7337   -0.8275   -0.2323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3802   -0.4234    0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9851   -1.2672   -0.3831 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1925   -1.2768    1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9887   -1.2282    1.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3530   -1.1733   -0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1710    2.4076    1.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0493    0.8625    1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7493    1.3768    3.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0934    2.3742    0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4586   -0.5272   -0.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3196    0.9278   -1.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    1.7711    0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7016    0.3017    1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4382   -1.8802   -1.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184   -2.0814   -0.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9319   -1.8525   -0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7762    1.5208   -1.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2968    0.0744   -3.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5190   -1.4127   -2.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8266   -0.9942   -2.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6739    0.7104   -2.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9916   -1.9028    0.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5823   -2.4599    0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1792   -2.7740   -0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5721    1.2500   -0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3618    0.6635    1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7053   -1.0369    1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1323    2.7573    3.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2851    0.9509    1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4678   -1.7468   -0.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 16  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 13 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 18 51  1  0
 21 52  1  0
 23 53  1  0
M  END


  Mrv0541 05061305282D          

 25 25  0  0  0  0            999 V2000
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  6  1  0  0  0  0
 12 11  1  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  7  2  0  0  0  0
 15  3  1  0  0  0  0
 15  8  1  0  0  0  0
 15  9  2  0  0  0  0
 16  4  1  0  0  0  0
 16 10  1  0  0  0  0
 16 11  2  0  0  0  0
 17 12  1  0  0  0  0
 18 13  2  0  0  0  0
 19 13  1  0  0  0  0
 20 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 17  2  0  0  0  0
 21 19  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  2  0  0  0  0
 24 20  2  0  0  0  0
 25 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030743

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC1=C(O)C(=O)C=C(O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O4/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-17-20(24)18(22)13-19(23)21(17)25/h7,9,11,13,22,25H,5-6,8,10,12H2,1-4H3/b15-9+,16-11+

> <INCHI_KEY>
ADRVEZVEKSCRHP-XGGJEREUSA-N

> <FORMULA>
C21H28O4

> <MOLECULAR_WEIGHT>
344.4446

> <EXACT_MASS>
344.198759384

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.15771473825806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,5-dihydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]cyclohexa-2,5-diene-1,4-dione

> <ALOGPS_LOGP>
4.15

> <JCHEM_LOGP>
4.916923098

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.113490509494587

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.7851911607829445

> <JCHEM_PKA_STRONGEST_BASIC>
-4.141924259568921

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
106.12749999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.79e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5-dihydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]cyclohexa-2,5-diene-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030743
     RDKit          3D
(E,E)-Boviquinone 3
 53 53  0  0  0  0  0  0  0  0999 V2000
    6.1882   -0.8418    0.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0816    0.6371    1.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0493    1.3657    1.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1451    1.3022    0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1861    0.5349   -0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7590    0.7301    0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9015   -0.0964   -0.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1013   -1.5443   -0.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9610    0.4539   -1.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1324   -0.3799   -2.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3234   -0.2902   -2.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7980   -0.6968   -0.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6432   -2.0139   -0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4239    0.2394   -0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9625   -0.0153    1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4084    0.2608    1.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8401    1.1499    2.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9137    1.8112    2.9407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2628    1.4487    2.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7058    2.2812    3.1186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2166    0.7381    1.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8279   -0.1586    0.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7337   -0.8275   -0.2323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3802   -0.4234    0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9851   -1.2672   -0.3831 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1925   -1.2768    1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9887   -1.2282    1.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3530   -1.1733   -0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1710    2.4076    1.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0493    0.8625    1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7493    1.3768    3.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0934    2.3742    0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4586   -0.5272   -0.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3196    0.9278   -1.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    1.7711    0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7016    0.3017    1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4382   -1.8802   -1.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184   -2.0814   -0.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9319   -1.8525   -0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7762    1.5208   -1.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2968    0.0744   -3.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5190   -1.4127   -2.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8266   -0.9942   -2.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6739    0.7104   -2.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9916   -1.9028    0.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5823   -2.4599    0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1792   -2.7740   -0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5721    1.2500   -0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3618    0.6635    1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7053   -1.0369    1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1323    2.7573    3.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2851    0.9509    1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4678   -1.7468   -0.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 16  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 13 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 18 51  1  0
 21 52  1  0
 23 53  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336 -11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   14                                                            
CONECT    3   15                                                            
CONECT    4   16                                                            
CONECT    5    7    8                                                       
CONECT    6    9   10                                                       
CONECT    7    5   14                                                       
CONECT    8    5   15                                                       
CONECT    9    6   15                                                       
CONECT   10    6   16                                                       
CONECT   11   12   16                                                       
CONECT   12   11   17                                                       
CONECT   13   18   19                                                       
CONECT   14    1    2    7                                                  
CONECT   15    3    8    9                                                  
CONECT   16    4   10   11                                                  
CONECT   17   12   20   21                                                  
CONECT   18   13   20   22                                                  
CONECT   19   13   21   23                                                  
CONECT   20   17   18   24                                                  
CONECT   21   17   19   25                                                  
CONECT   22   18                                                            
CONECT   23   19                                                            
CONECT   24   20                                                            
CONECT   25   21                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

COMPND    HMDB0030743
HETATM    1  C1  UNL     1       6.188  -0.842   0.997  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.082   0.637   1.096  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.049   1.366   1.940  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.145   1.302   0.448  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.186   0.535  -0.394  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.759   0.730   0.073  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.901  -0.096  -0.861  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.101  -1.544  -0.964  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.961   0.454  -1.608  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.132  -0.380  -2.516  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.323  -0.290  -2.261  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.798  -0.697  -0.927  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.643  -2.014  -0.318  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.424   0.239  -0.216  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.963  -0.015   1.146  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.408   0.261   1.273  1.00  0.00           C  
HETATM   17  C17 UNL     1      -4.840   1.150   2.150  1.00  0.00           C  
HETATM   18  O1  UNL     1      -3.914   1.811   2.941  1.00  0.00           O  
HETATM   19  C18 UNL     1      -6.263   1.449   2.302  1.00  0.00           C  
HETATM   20  O2  UNL     1      -6.706   2.281   3.119  1.00  0.00           O  
HETATM   21  C19 UNL     1      -7.217   0.738   1.455  1.00  0.00           C  
HETATM   22  C20 UNL     1      -6.828  -0.159   0.565  1.00  0.00           C  
HETATM   23  O3  UNL     1      -7.734  -0.828  -0.232  1.00  0.00           O  
HETATM   24  C21 UNL     1      -5.380  -0.423   0.452  1.00  0.00           C  
HETATM   25  O4  UNL     1      -4.985  -1.267  -0.383  1.00  0.00           O  
HETATM   26  H1  UNL     1       5.193  -1.277   1.305  1.00  0.00           H  
HETATM   27  H2  UNL     1       6.989  -1.228   1.641  1.00  0.00           H  
HETATM   28  H3  UNL     1       6.353  -1.173  -0.057  1.00  0.00           H  
HETATM   29  H4  UNL     1       7.171   2.408   1.553  1.00  0.00           H  
HETATM   30  H5  UNL     1       8.049   0.862   1.827  1.00  0.00           H  
HETATM   31  H6  UNL     1       6.749   1.377   3.003  1.00  0.00           H  
HETATM   32  H7  UNL     1       5.093   2.374   0.539  1.00  0.00           H  
HETATM   33  H8  UNL     1       4.459  -0.527  -0.442  1.00  0.00           H  
HETATM   34  H9  UNL     1       4.320   0.928  -1.444  1.00  0.00           H  
HETATM   35  H10 UNL     1       2.441   1.771   0.038  1.00  0.00           H  
HETATM   36  H11 UNL     1       2.702   0.302   1.095  1.00  0.00           H  
HETATM   37  H12 UNL     1       2.438  -1.880  -1.964  1.00  0.00           H  
HETATM   38  H13 UNL     1       1.218  -2.081  -0.598  1.00  0.00           H  
HETATM   39  H14 UNL     1       2.932  -1.853  -0.264  1.00  0.00           H  
HETATM   40  H15 UNL     1       0.776   1.521  -1.573  1.00  0.00           H  
HETATM   41  H16 UNL     1       0.297   0.074  -3.540  1.00  0.00           H  
HETATM   42  H17 UNL     1       0.519  -1.413  -2.616  1.00  0.00           H  
HETATM   43  H18 UNL     1      -1.827  -0.994  -2.990  1.00  0.00           H  
HETATM   44  H19 UNL     1      -1.674   0.710  -2.566  1.00  0.00           H  
HETATM   45  H20 UNL     1      -0.992  -1.903   0.596  1.00  0.00           H  
HETATM   46  H21 UNL     1      -2.582  -2.460   0.058  1.00  0.00           H  
HETATM   47  H22 UNL     1      -1.179  -2.774  -0.972  1.00  0.00           H  
HETATM   48  H23 UNL     1      -2.572   1.250  -0.605  1.00  0.00           H  
HETATM   49  H24 UNL     1      -2.362   0.664   1.823  1.00  0.00           H  
HETATM   50  H25 UNL     1      -2.705  -1.037   1.510  1.00  0.00           H  
HETATM   51  H26 UNL     1      -4.132   2.757   3.225  1.00  0.00           H  
HETATM   52  H27 UNL     1      -8.285   0.951   1.557  1.00  0.00           H  
HETATM   53  H28 UNL     1      -7.468  -1.747  -0.575  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    4    4
CONECT    3   29   30   31
CONECT    4    5   32
CONECT    5    6   33   34
CONECT    6    7   35   36
CONECT    7    8    9    9
CONECT    8   37   38   39
CONECT    9   10   40
CONECT   10   11   41   42
CONECT   11   12   43   44
CONECT   12   13   14   14
CONECT   13   45   46   47
CONECT   14   15   48
CONECT   15   16   49   50
CONECT   16   17   17   24
CONECT   17   18   19
CONECT   18   51
CONECT   19   20   20   21
CONECT   21   22   22   52
CONECT   22   23   24
CONECT   23   53
CONECT   24   25   25
END

HMDB0030743
     RDKit          3D
(E,E)-Boviquinone 3
 53 53  0  0  0  0  0  0  0  0999 V2000
    6.1882   -0.8418    0.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0816    0.6371    1.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0493    1.3657    1.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1451    1.3022    0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1861    0.5349   -0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7590    0.7301    0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9015   -0.0964   -0.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1013   -1.5443   -0.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9610    0.4539   -1.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1324   -0.3799   -2.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3234   -0.2902   -2.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7980   -0.6968   -0.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6432   -2.0139   -0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4239    0.2394   -0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9625   -0.0153    1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4084    0.2608    1.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8401    1.1499    2.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9137    1.8112    2.9407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2628    1.4487    2.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7058    2.2812    3.1186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2166    0.7381    1.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8279   -0.1586    0.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7337   -0.8275   -0.2323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3802   -0.4234    0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9851   -1.2672   -0.3831 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1925   -1.2768    1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9887   -1.2282    1.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3530   -1.1733   -0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1710    2.4076    1.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0493    0.8625    1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7493    1.3768    3.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0934    2.3742    0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4586   -0.5272   -0.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3196    0.9278   -1.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    1.7711    0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7016    0.3017    1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4382   -1.8802   -1.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184   -2.0814   -0.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9319   -1.8525   -0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7762    1.5208   -1.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2968    0.0744   -3.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5190   -1.4127   -2.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8266   -0.9942   -2.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6739    0.7104   -2.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9916   -1.9028    0.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5823   -2.4599    0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1792   -2.7740   -0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5721    1.2500   -0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3618    0.6635    1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7053   -1.0369    1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1323    2.7573    3.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2851    0.9509    1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4678   -1.7468   -0.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 16  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 13 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 18 51  1  0
 21 52  1  0
 23 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₈O₄

Average Molecular Weight

344.4446

Monoisotopic Molecular Weight

344.198759384

IUPAC Name

2,5-dihydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]cyclohexa-2,5-diene-1,4-dione

Traditional Name

2,5-dihydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]cyclohexa-2,5-diene-1,4-dione

CAS Registry Number

34198-83-9

SMILES

CC(C)=CCC\C(C)=C\CC\C(C)=C\CC1=C(O)C(=O)C=C(O)C1=O

InChI Identifier

InChI=1S/C21H28O4/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-17-20(24)18(22)13-19(23)21(17)25/h7,9,11,13,22,25H,5-6,8,10,12H2,1-4H3/b15-9+,16-11+

InChI Key

ADRVEZVEKSCRHP-XGGJEREUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Prenylbenzoquinone
Quinone
P-benzoquinone
Vinylogous acid
Cyclic ketone
Ketone
Enol
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

Cytoplasm (HMDB: HMDB0030743)
Cell membrane (HMDB: HMDB0030743)

Cellular substructure

Extracellular (HMDB: HMDB0030743)
Membrane (HMDB: HMDB0030743)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030743)

Source

Endogenous

Endogenous (HMDB: HMDB0030743)

Plant

Plant (HMDB: HMDB0030743)

Animal

Animal (HMDB: HMDB0030743)

Exogenous

Food

Food (HMDB: HMDB0030743)

Vegetable

Mushroom

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0030743)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0030743)

Cellular process

Cell signaling (HMDB: HMDB0030743)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0030743)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0030743)

Nutrient

Nutrient (HMDB: HMDB0030743)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0030743)

Emulsifier (HMDB: HMDB0030743)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	98 - 100 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.07 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0088 g/L	ALOGPS
logP	4.15	ALOGPS
logP	4.92	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	7.79	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	106.13 m³·mol⁻¹	ChemAxon
Polarizability	39.16 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]+	188.174	30932474
DeepCCS	[M-H]-	185.624	30932474
DeepCCS	[M-2H]-	220.015	30932474
DeepCCS	[M+Na]+	196.305	30932474
AllCCS	[M+H]+	189.5	32859911
AllCCS	[M+H-H2O]+	186.6	32859911
AllCCS	[M+NH4]+	192.2	32859911
AllCCS	[M+Na]+	193.0	32859911
AllCCS	[M-H]-	188.9	32859911
AllCCS	[M+Na-2H]-	189.9	32859911
AllCCS	[M+HCOO]-	191.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(E,E)-Boviquinone 3	CC(C)=CCC\C(C)=C\CC\C(C)=C\CC1=C(O)C(=O)C=C(O)C1=O	3832.3	Standard polar	33892256
(E,E)-Boviquinone 3	CC(C)=CCC\C(C)=C\CC\C(C)=C\CC1=C(O)C(=O)C=C(O)C1=O	2210.2	Standard non polar	33892256
(E,E)-Boviquinone 3	CC(C)=CCC\C(C)=C\CC\C(C)=C\CC1=C(O)C(=O)C=C(O)C1=O	2562.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(E,E)-Boviquinone 3,1TMS,isomer #1	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=C(O[Si](C)(C)C)C(=O)C=C(O)C1=O	2803.1	Semi standard non polar	33892256
(E,E)-Boviquinone 3,1TMS,isomer #2	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=C(O)C(=O)C=C(O[Si](C)(C)C)C1=O	2830.1	Semi standard non polar	33892256
(E,E)-Boviquinone 3,2TMS,isomer #1	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=C(O[Si](C)(C)C)C(=O)C=C(O[Si](C)(C)C)C1=O	2816.7	Semi standard non polar	33892256
(E,E)-Boviquinone 3,1TBDMS,isomer #1	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=C(O[Si](C)(C)C(C)(C)C)C(=O)C=C(O)C1=O	3048.8	Semi standard non polar	33892256
(E,E)-Boviquinone 3,1TBDMS,isomer #2	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=C(O)C(=O)C=C(O[Si](C)(C)C(C)(C)C)C1=O	3053.4	Semi standard non polar	33892256
(E,E)-Boviquinone 3,2TBDMS,isomer #1	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=C(O[Si](C)(C)C(C)(C)C)C(=O)C=C(O[Si](C)(C)C(C)(C)C)C1=O	3279.6	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 - (E,E)-Boviquinone 3 GC-MS (Non-derivatized) - 70eV, Positive	splash10-00p0-7944000000-f5d328ead5d0a6ca40c1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E,E)-Boviquinone 3 GC-MS (2 TMS) - 70eV, Positive	splash10-00y1-4344900000-93635ba31c74c0c478eb	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E,E)-Boviquinone 3 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 - (E,E)-Boviquinone 3 10V, Positive-QTOF	splash10-0002-0429000000-a2dcc06f1cae3a937be8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E,E)-Boviquinone 3 20V, Positive-QTOF	splash10-106r-1921000000-37b2d6bf9aba4e6d5d40	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E,E)-Boviquinone 3 40V, Positive-QTOF	splash10-0gb9-9620000000-f34d385cfabc24a2111f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E,E)-Boviquinone 3 10V, Negative-QTOF	splash10-0006-0009000000-586a8ae45bf388b126de	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E,E)-Boviquinone 3 20V, Negative-QTOF	splash10-0006-1139000000-8fadb420f38ca675e4d8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E,E)-Boviquinone 3 40V, Negative-QTOF	splash10-014m-9252000000-11edceb46c0ca0baef51	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E,E)-Boviquinone 3 10V, Positive-QTOF	splash10-0002-1449000000-961dc2deab931eed3aae	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E,E)-Boviquinone 3 20V, Positive-QTOF	splash10-0udi-2911000000-1bc889892300fdbfd3f7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E,E)-Boviquinone 3 40V, Positive-QTOF	splash10-0pb9-3900000000-8a7d71977f5dea5c5e77	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E,E)-Boviquinone 3 10V, Negative-QTOF	splash10-0006-0009000000-132e2debff844207d185	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E,E)-Boviquinone 3 20V, Negative-QTOF	splash10-0006-1869000000-566aa41c5be720984801	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E,E)-Boviquinone 3 40V, Negative-QTOF	splash10-0pbd-2491000000-2a9f5ed8f31b0980cc95	2021-09-24	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

FDB002671

KNApSAcK ID

Not Available

Chemspider ID

30776848

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15379534

PDB ID

Not Available

ChEBI ID

174652

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1822431

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 (E,E)-Boviquinone 3 (HMDB0030743)

MOL for HMDB0030743 ((E,E)-Boviquinone 3)

3D MOL for HMDB0030743 ((E,E)-Boviquinone 3)

3D SDF for HMDB0030743 ((E,E)-Boviquinone 3)

3D-SDF for HMDB0030743 ((E,E)-Boviquinone 3)

PDB for HMDB0030743 ((E,E)-Boviquinone 3)

3D PDB for HMDB0030743 ((E,E)-Boviquinone 3)

SMILES for HMDB0030743 ((E,E)-Boviquinone 3)

INCHI for HMDB0030743 ((E,E)-Boviquinone 3)

Structure for HMDB0030743 ((E,E)-Boviquinone 3)

3D Structure for HMDB0030743 ((E,E)-Boviquinone 3)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra