Hmdb loader

Showing metabocard for Epoxymurin A (HMDB0040920)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:32:02 UTC
Update Date2022-03-07 02:56:48 UTC
HMDB IDHMDB0040920
Secondary Accession Numbers
  • HMDB40920
Metabolite Identification
Common NameEpoxymurin A
DescriptionEpoxymurin A belongs to the class of organic compounds known as annonaceous acetogenins. These are waxy derivatives of fatty acids (usually C32 or C34), containing a terminal carboxylic acid combined with a 2-propanol unit at the C-2 position to form a methyl- substituted alpha,beta-unsaturated-gamma-lactone. One of their interesting structural features is a single, adjacent, or nonadjacent tetrahydrofuran (THF) or tetrahydropyran (THP) system with one or two flanking hydroxyl group(s) at the center of a long hydrocarbon chain. Based on a literature review a significant number of articles have been published on Epoxymurin A.
Structure
Data?1563863603
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040920 (Epoxymurin A)


  Mrv0541 05061312152D          

 38 39  0  0  0  0            999 V2000
  -15.4175    4.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4119    8.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7030    5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9885    4.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2741    5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5596    4.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8451    5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1307    4.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4162    5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7017    4.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9873    5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2728    4.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011    8.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7134    7.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1445    7.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1423    7.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3720    9.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7589    9.6220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789    9.2414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8274    7.8369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
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 38 34  1  0  0  0  0
M  END
Download

3D MOL for HMDB0040920 (Epoxymurin A)

HMDB0040920
     RDKit          3D
Epoxymurin A
100101  0  0  0  0  0  0  0  0999 V2000
   -9.4186    2.0082   -2.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5016    2.6818   -1.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7341    2.1023    0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7865    2.8001    1.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9316    2.2943    2.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6724    0.8052    2.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3118    0.4250    2.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0802   -1.0639    2.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0384   -1.8438    1.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7470   -3.3169    1.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3703   -3.6777    1.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1395   -3.2682   -0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7855   -3.6352   -0.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8688   -2.7853   -1.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0849   -1.3448   -1.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9663   -0.7152   -2.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6095   -0.9027   -3.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4774   -0.2884   -4.4827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7262    0.1834   -3.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7704    0.0878   -3.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4630   -0.6426   -2.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9385   -0.7114   -2.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7649    3.0320    1.4753 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5567    1.4149   -3.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8353   -0.4279   -2.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4502   -1.4654   -2.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9481    3.5999    1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
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 33 96  1  0
 34 97  1  0
 35 98  1  0
 35 99  1  0
 35100  1  0
M  END
Download

3D SDF for HMDB0040920 (Epoxymurin A)


  Mrv0541 05061312152D          

 38 39  0  0  0  0            999 V2000
  -15.4175    4.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4119    8.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7030    5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9885    4.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2741    5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5596    4.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8451    5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1307    4.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4162    5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7017    4.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9873    5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2728    4.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011    8.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7156    7.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134    7.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5583    5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300    8.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278    8.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8438    4.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445    7.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1423    7.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1294    5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8590    8.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8568    8.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1294    5.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5735    7.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713    7.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4149    6.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2879    8.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0394    7.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5914    8.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2857    8.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4149    7.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0024    7.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3720    9.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7589    9.6220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789    9.2414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8274    7.8369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 12  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  2  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 26  1  0  0  0  0
 31  2  1  0  0  0  0
 31 30  1  0  0  0  0
 32 27  1  0  0  0  0
 32 30  2  0  0  0  0
 33 28  1  0  0  0  0
 34 29  1  0  0  0  0
 34 33  1  0  0  0  0
 35 32  1  0  0  0  0
 36 35  2  0  0  0  0
 37 31  1  0  0  0  0
 37 35  1  0  0  0  0
 38 33  1  0  0  0  0
 38 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040920

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCC\C=C/CCC1OC1CCCCCCCCCCCCC1=CC(C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H62O3/c1-3-4-5-6-7-8-9-10-11-12-16-19-22-25-28-33-34(38-33)29-26-23-20-17-14-13-15-18-21-24-27-32-30-31(2)37-35(32)36/h19,22,30-31,33-34H,3-18,20-21,23-29H2,1-2H3/b22-19-

> <INCHI_KEY>
BUQYQSMGNYBXDM-QOCHGBHMSA-N

> <FORMULA>
C35H62O3

> <MOLECULAR_WEIGHT>
530.865

> <EXACT_MASS>
530.46989585

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
71.33405561856874

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(12-{3-[(3Z)-hexadec-3-en-1-yl]oxiran-2-yl}dodecyl)-5-methyl-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
10.50

> <JCHEM_LOGP>
12.579392169333335

> <ALOGPS_LOGS>
-7.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.115322232239539

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2017282866762695

> <JCHEM_POLAR_SURFACE_AREA>
38.83

> <JCHEM_REFRACTIVITY>
164.0898

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
epoxymurin-A

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0040920 (Epoxymurin A)

HMDB0040920
     RDKit          3D
Epoxymurin A
100101  0  0  0  0  0  0  0  0999 V2000
   -9.4186    2.0082   -2.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5016    2.6818   -1.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7341    2.1023    0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7865    2.8001    1.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9316    2.2943    2.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6724    0.8052    2.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3118    0.4250    2.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0802   -1.0639    2.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0384   -1.8438    1.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7470   -3.3169    1.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3703   -3.6777    1.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1395   -3.2682   -0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7855   -3.6352   -0.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8688   -2.7853   -1.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0849   -1.3448   -1.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9663   -0.7152   -2.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6095   -0.9027   -3.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4774   -0.2884   -4.4827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7262    0.1834   -3.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7704    0.0878   -3.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4630   -0.6426   -2.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9385   -0.7114   -2.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5745    0.6377   -2.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0413    0.4392   -3.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7619   -0.3876   -2.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7351    0.1941   -0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4769   -0.7283    0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4936   -0.1957    1.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2430   -1.0896    2.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6796   -1.3229    2.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6202   -0.2481    2.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7965    0.9782    1.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2919    1.4937    0.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8655    2.8522    0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7847    3.9049    0.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7649    3.0320    1.4753 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7926    1.9869    2.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5155    1.8470    3.3899 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4776    2.2464   -1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2332    0.9124   -2.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0933    2.3577   -3.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7263    3.7808   -1.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4631    2.5262   -1.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5339    1.0178    0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7826    2.2591    0.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7493    2.7773    0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1060    3.8766    1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9355    2.4853    3.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1905    2.8094    3.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7244    0.5534    3.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4322    0.2137    2.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5375    0.9517    2.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1002    0.7568    1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0328   -1.2770    2.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1850   -1.4170    3.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0842   -1.7287    1.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0049   -1.4582    0.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5274   -3.9168    1.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7912   -3.5819    2.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2479   -4.7798    1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5922   -3.2420    1.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4735   -2.2637   -0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8704   -3.9381   -0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5029   -4.7035   -0.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9085   -3.1693   -1.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2544   -0.8841   -0.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0151   -0.9662   -0.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1360    0.3874   -2.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7824   -1.0694   -3.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3397   -1.9745   -3.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0733    1.2006   -3.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0205   -0.3504   -4.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1760    1.1177   -3.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1169   -1.6888   -2.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3615   -0.1201   -1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4372   -1.3304   -1.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0516   -1.2360   -3.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1716    1.2733   -3.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4255    1.1871   -1.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0756   -0.1401   -4.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5567    1.4149   -3.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8353   -0.4279   -2.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4502   -1.4654   -2.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6965    0.2742   -0.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2028    1.1897   -0.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9421   -1.7206    0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4825   -0.9115   -0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7795    0.8469    1.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3855   -0.2378    1.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1364   -0.6624    3.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6682   -2.0734    2.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539   -1.7893    1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9705   -2.2239    2.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6882   -0.7575    2.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5672    0.0223    3.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5444    1.0976    0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4321    4.1426   -0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2569    4.8386    0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9481    3.5999    1.1603 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
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 33 96  1  0
 34 97  1  0
 35 98  1  0
 35 99  1  0
 35100  1  0
M  END
Download

PDB for HMDB0040920 (Epoxymurin A)

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     -28.779   8.675   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.969  15.756   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -27.446   9.445   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -26.112   8.675   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -24.778   9.445   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -23.445   8.675   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -22.111   9.445   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -20.777   8.675   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -19.444   9.445   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -18.110   8.675   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -16.776   9.445   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -15.443   8.675   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.002  15.399   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.336  14.629   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.332  14.629   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -14.109   9.445   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.669  15.399   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.665  15.399   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -12.775   8.675   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.003  14.629   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.999  14.629   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -11.442   9.445   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.337  15.399   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.333  15.399   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -11.442  10.985   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.671  14.629   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.666  14.629   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -10.108  11.755   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.004  15.399   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.407  14.773   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.437  15.917   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.000  15.399   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -10.108  13.295   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -9.338  14.629   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.161  16.930   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       7.017  17.961   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       9.667  17.251   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0     -10.878  14.629   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   31                                                            
CONECT    3    1    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                                                       
CONECT   11   10   12                                                       
CONECT   12   11   16                                                       
CONECT   13   14   15                                                       
CONECT   14   13   17                                                       
CONECT   15   13   18                                                       
CONECT   16   12   19                                                       
CONECT   17   14   20                                                       
CONECT   18   15   21                                                       
CONECT   19   16   22                                                       
CONECT   20   17   23                                                       
CONECT   21   18   24                                                       
CONECT   22   19   25                                                       
CONECT   23   20   26                                                       
CONECT   24   21   27                                                       
CONECT   25   22   28                                                       
CONECT   26   23   29                                                       
CONECT   27   24   32                                                       
CONECT   28   25   33                                                       
CONECT   29   26   34                                                       
CONECT   30   31   32                                                       
CONECT   31    2   30   37                                                  
CONECT   32   27   30   35                                                  
CONECT   33   28   34   38                                                  
CONECT   34   29   33   38                                                  
CONECT   35   32   36   37                                                  
CONECT   36   35                                                            
CONECT   37   31   35                                                       
CONECT   38   33   34                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   78    0
END
Download

3D PDB for HMDB0040920 (Epoxymurin A)

COMPND    HMDB0040920
HETATM    1  C1  UNL     1      -9.419   2.008  -2.057  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.502   2.682  -1.040  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.734   2.102   0.348  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.786   2.800   1.293  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.932   2.294   2.713  1.00  0.00           C  
HETATM    6  C6  UNL     1      -7.672   0.805   2.795  1.00  0.00           C  
HETATM    7  C7  UNL     1      -6.312   0.425   2.335  1.00  0.00           C  
HETATM    8  C8  UNL     1      -6.080  -1.064   2.410  1.00  0.00           C  
HETATM    9  C9  UNL     1      -7.038  -1.844   1.567  1.00  0.00           C  
HETATM   10  C10 UNL     1      -6.747  -3.317   1.653  1.00  0.00           C  
HETATM   11  C11 UNL     1      -5.370  -3.678   1.189  1.00  0.00           C  
HETATM   12  C12 UNL     1      -5.139  -3.268  -0.264  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.786  -3.635  -0.718  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.869  -2.785  -1.131  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.085  -1.345  -1.189  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.966  -0.715  -2.539  1.00  0.00           C  
HETATM   17  C17 UNL     1      -1.609  -0.903  -3.190  1.00  0.00           C  
HETATM   18  O1  UNL     1      -1.477  -0.288  -4.483  1.00  0.00           O  
HETATM   19  C18 UNL     1      -0.726   0.183  -3.329  1.00  0.00           C  
HETATM   20  C19 UNL     1       0.770   0.088  -3.547  1.00  0.00           C  
HETATM   21  C20 UNL     1       1.463  -0.643  -2.438  1.00  0.00           C  
HETATM   22  C21 UNL     1       2.938  -0.711  -2.741  1.00  0.00           C  
HETATM   23  C22 UNL     1       3.574   0.638  -2.826  1.00  0.00           C  
HETATM   24  C23 UNL     1       5.041   0.439  -3.147  1.00  0.00           C  
HETATM   25  C24 UNL     1       5.762  -0.388  -2.114  1.00  0.00           C  
HETATM   26  C25 UNL     1       5.735   0.194  -0.732  1.00  0.00           C  
HETATM   27  C26 UNL     1       6.477  -0.728   0.185  1.00  0.00           C  
HETATM   28  C27 UNL     1       6.494  -0.196   1.621  1.00  0.00           C  
HETATM   29  C28 UNL     1       7.243  -1.090   2.509  1.00  0.00           C  
HETATM   30  C29 UNL     1       8.680  -1.323   2.324  1.00  0.00           C  
HETATM   31  C30 UNL     1       9.620  -0.248   2.580  1.00  0.00           C  
HETATM   32  C31 UNL     1       9.796   0.978   1.841  1.00  0.00           C  
HETATM   33  C32 UNL     1       9.292   1.494   0.776  1.00  0.00           C  
HETATM   34  C33 UNL     1       9.865   2.852   0.453  1.00  0.00           C  
HETATM   35  C34 UNL     1       8.785   3.905   0.507  1.00  0.00           C  
HETATM   36  O2  UNL     1      10.765   3.032   1.475  1.00  0.00           O  
HETATM   37  C35 UNL     1      10.793   1.987   2.338  1.00  0.00           C  
HETATM   38  O3  UNL     1      11.516   1.847   3.390  1.00  0.00           O  
HETATM   39  H1  UNL     1     -10.478   2.246  -1.907  1.00  0.00           H  
HETATM   40  H2  UNL     1      -9.233   0.912  -2.019  1.00  0.00           H  
HETATM   41  H3  UNL     1      -9.093   2.358  -3.055  1.00  0.00           H  
HETATM   42  H4  UNL     1      -8.726   3.781  -1.048  1.00  0.00           H  
HETATM   43  H5  UNL     1      -7.463   2.526  -1.385  1.00  0.00           H  
HETATM   44  H6  UNL     1      -8.534   1.018   0.312  1.00  0.00           H  
HETATM   45  H7  UNL     1      -9.783   2.259   0.636  1.00  0.00           H  
HETATM   46  H8  UNL     1      -6.749   2.777   0.955  1.00  0.00           H  
HETATM   47  H9  UNL     1      -8.106   3.877   1.307  1.00  0.00           H  
HETATM   48  H10 UNL     1      -8.935   2.485   3.107  1.00  0.00           H  
HETATM   49  H11 UNL     1      -7.190   2.809   3.333  1.00  0.00           H  
HETATM   50  H12 UNL     1      -7.724   0.553   3.893  1.00  0.00           H  
HETATM   51  H13 UNL     1      -8.432   0.214   2.278  1.00  0.00           H  
HETATM   52  H14 UNL     1      -5.538   0.952   2.963  1.00  0.00           H  
HETATM   53  H15 UNL     1      -6.100   0.757   1.297  1.00  0.00           H  
HETATM   54  H16 UNL     1      -5.033  -1.277   2.070  1.00  0.00           H  
HETATM   55  H17 UNL     1      -6.185  -1.417   3.479  1.00  0.00           H  
HETATM   56  H18 UNL     1      -8.084  -1.729   1.985  1.00  0.00           H  
HETATM   57  H19 UNL     1      -7.005  -1.458   0.528  1.00  0.00           H  
HETATM   58  H20 UNL     1      -7.527  -3.917   1.154  1.00  0.00           H  
HETATM   59  H21 UNL     1      -6.791  -3.582   2.741  1.00  0.00           H  
HETATM   60  H22 UNL     1      -5.248  -4.780   1.229  1.00  0.00           H  
HETATM   61  H23 UNL     1      -4.592  -3.242   1.817  1.00  0.00           H  
HETATM   62  H24 UNL     1      -5.473  -2.264  -0.496  1.00  0.00           H  
HETATM   63  H25 UNL     1      -5.870  -3.938  -0.830  1.00  0.00           H  
HETATM   64  H26 UNL     1      -3.503  -4.703  -0.717  1.00  0.00           H  
HETATM   65  H27 UNL     1      -1.908  -3.169  -1.445  1.00  0.00           H  
HETATM   66  H28 UNL     1      -2.254  -0.884  -0.556  1.00  0.00           H  
HETATM   67  H29 UNL     1      -4.015  -0.966  -0.730  1.00  0.00           H  
HETATM   68  H30 UNL     1      -3.136   0.387  -2.482  1.00  0.00           H  
HETATM   69  H31 UNL     1      -3.782  -1.069  -3.238  1.00  0.00           H  
HETATM   70  H32 UNL     1      -1.340  -1.975  -3.276  1.00  0.00           H  
HETATM   71  H33 UNL     1      -1.073   1.201  -3.062  1.00  0.00           H  
HETATM   72  H34 UNL     1       1.021  -0.350  -4.542  1.00  0.00           H  
HETATM   73  H35 UNL     1       1.176   1.118  -3.586  1.00  0.00           H  
HETATM   74  H36 UNL     1       1.117  -1.689  -2.320  1.00  0.00           H  
HETATM   75  H37 UNL     1       1.361  -0.120  -1.461  1.00  0.00           H  
HETATM   76  H38 UNL     1       3.437  -1.330  -1.971  1.00  0.00           H  
HETATM   77  H39 UNL     1       3.052  -1.236  -3.738  1.00  0.00           H  
HETATM   78  H40 UNL     1       3.172   1.273  -3.637  1.00  0.00           H  
HETATM   79  H41 UNL     1       3.425   1.187  -1.879  1.00  0.00           H  
HETATM   80  H42 UNL     1       5.076  -0.140  -4.107  1.00  0.00           H  
HETATM   81  H43 UNL     1       5.557   1.415  -3.215  1.00  0.00           H  
HETATM   82  H44 UNL     1       6.835  -0.428  -2.472  1.00  0.00           H  
HETATM   83  H45 UNL     1       5.450  -1.465  -2.129  1.00  0.00           H  
HETATM   84  H46 UNL     1       4.696   0.274  -0.333  1.00  0.00           H  
HETATM   85  H47 UNL     1       6.203   1.190  -0.725  1.00  0.00           H  
HETATM   86  H48 UNL     1       5.942  -1.721   0.238  1.00  0.00           H  
HETATM   87  H49 UNL     1       7.482  -0.911  -0.206  1.00  0.00           H  
HETATM   88  H50 UNL     1       6.780   0.847   1.636  1.00  0.00           H  
HETATM   89  H51 UNL     1       5.385  -0.238   1.926  1.00  0.00           H  
HETATM   90  H52 UNL     1       7.136  -0.662   3.578  1.00  0.00           H  
HETATM   91  H53 UNL     1       6.668  -2.073   2.612  1.00  0.00           H  
HETATM   92  H54 UNL     1       8.854  -1.789   1.283  1.00  0.00           H  
HETATM   93  H55 UNL     1       8.970  -2.224   2.977  1.00  0.00           H  
HETATM   94  H56 UNL     1      10.688  -0.758   2.646  1.00  0.00           H  
HETATM   95  H57 UNL     1       9.567   0.022   3.734  1.00  0.00           H  
HETATM   96  H58 UNL     1       8.544   1.098   0.090  1.00  0.00           H  
HETATM   97  H59 UNL     1      10.315   2.803  -0.562  1.00  0.00           H  
HETATM   98  H60 UNL     1       8.432   4.143  -0.526  1.00  0.00           H  
HETATM   99  H61 UNL     1       9.257   4.839   0.894  1.00  0.00           H  
HETATM  100  H62 UNL     1       7.948   3.600   1.160  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3   42   43
CONECT    3    4   44   45
CONECT    4    5   46   47
CONECT    5    6   48   49
CONECT    6    7   50   51
CONECT    7    8   52   53
CONECT    8    9   54   55
CONECT    9   10   56   57
CONECT   10   11   58   59
CONECT   11   12   60   61
CONECT   12   13   62   63
CONECT   13   14   14   64
CONECT   14   15   65
CONECT   15   16   66   67
CONECT   16   17   68   69
CONECT   17   18   19   70
CONECT   18   19
CONECT   19   20   71
CONECT   20   21   72   73
CONECT   21   22   74   75
CONECT   22   23   76   77
CONECT   23   24   78   79
CONECT   24   25   80   81
CONECT   25   26   82   83
CONECT   26   27   84   85
CONECT   27   28   86   87
CONECT   28   29   88   89
CONECT   29   30   90   91
CONECT   30   31   92   93
CONECT   31   32   94   95
CONECT   32   33   33   37
CONECT   33   34   96
CONECT   34   35   36   97
CONECT   35   98   99  100
CONECT   36   37
CONECT   37   38   38
END
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SMILES for HMDB0040920 (Epoxymurin A)

CCCCCCCCCCCC\C=C/CCC1OC1CCCCCCCCCCCCC1=CC(C)OC1=O
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INCHI for HMDB0040920 (Epoxymurin A)

InChI=1S/C35H62O3/c1-3-4-5-6-7-8-9-10-11-12-16-19-22-25-28-33-34(38-33)29-26-23-20-17-14-13-15-18-21-24-27-32-30-31(2)37-35(32)36/h19,22,30-31,33-34H,3-18,20-21,23-29H2,1-2H3/b22-19-
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-[12-[3-(3-Hexadecenyl)oxiranyl]dodecyl]-5-methyl-2(5H)-furanone, 9ciHMDB
Epoxymurin-aHMDB
Chemical FormulaC35H62O3
Average Molecular Weight530.865
Monoisotopic Molecular Weight530.46989585
IUPAC Name3-(12-{3-[(3Z)-hexadec-3-en-1-yl]oxiran-2-yl}dodecyl)-5-methyl-2,5-dihydrofuran-2-one
Traditional Nameepoxymurin-A
CAS Registry Number151484-64-9
SMILES
CCCCCCCCCCCC\C=C/CCC1OC1CCCCCCCCCCCCC1=CC(C)OC1=O
InChI Identifier
InChI=1S/C35H62O3/c1-3-4-5-6-7-8-9-10-11-12-16-19-22-25-28-33-34(38-33)29-26-23-20-17-14-13-15-18-21-24-27-32-30-31(2)37-35(32)36/h19,22,30-31,33-34H,3-18,20-21,23-29H2,1-2H3/b22-19-
InChI KeyBUQYQSMGNYBXDM-QOCHGBHMSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as annonaceous acetogenins. These are waxy derivatives of fatty acids (usually C32 or C34), containing a terminal carboxylic acid combined with a 2-propanol unit at the C-2 position to form a methyl- substituted alpha,beta-unsaturated-gamma-lactone. One of their interesting structural features is a single, adjacent, or nonadjacent tetrahydrofuran (THF) or tetrahydropyran (THP) system with one or two flanking hydroxyl group(s) at the center of a long hydrocarbon chain.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentAnnonaceous acetogenins
Alternative Parents
Substituents
  • Annonaceae acetogenin skeleton
  • 2-furanone
  • Dihydrofuran
  • Enoate ester
  • Alpha,beta-unsaturated carboxylic ester
  • Carboxylic acid ester
  • Lactone
  • Monocarboxylic acid or derivatives
  • Ether
  • Oxirane
  • Dialkyl ether
  • Carboxylic acid derivative
  • Oxacycle
  • Organoheterocyclic compound
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility3.9e-09 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.2e-05 g/LALOGPS
logP10.5ALOGPS
logP12.58ChemAxon
logS-7.6ALOGPS
pKa (Strongest Acidic)15.12ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area38.83 ŲChemAxon
Rotatable Bond Count27ChemAxon
Refractivity164.09 m³·mol⁻¹ChemAxon
Polarizability71.33 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+237.15931661259
DarkChem[M-H]-236.07231661259
DeepCCS[M+H]+245.21530932474
DeepCCS[M-H]-242.41830932474
DeepCCS[M-2H]-277.58730932474
DeepCCS[M+Na]+253.87730932474
AllCCS[M+H]+251.632859911
AllCCS[M+H-H2O]+250.132859911
AllCCS[M+NH4]+252.932859911
AllCCS[M+Na]+253.332859911
AllCCS[M-H]-238.732859911
AllCCS[M+Na-2H]-243.932859911
AllCCS[M+HCOO]-249.832859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.9.09 minutes32390414
Predicted by Siyang on May 30, 202242.3601 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20220.67 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid5469.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid1191.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid462.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid631.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1022.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1889.6 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid1602.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)125.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid4022.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid1108.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid3231.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1506.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid900.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate1068.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA1075.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water9.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Epoxymurin ACCCCCCCCCCCC\C=C/CCC1OC1CCCCCCCCCCCCC1=CC(C)OC1=O4748.5Standard polar33892256
Epoxymurin ACCCCCCCCCCCC\C=C/CCC1OC1CCCCCCCCCCCCC1=CC(C)OC1=O3878.6Standard non polar33892256
Epoxymurin ACCCCCCCCCCCC\C=C/CCC1OC1CCCCCCCCCCCCC1=CC(C)OC1=O4144.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Epoxymurin A GC-MS (Non-derivatized) - 70eV, Positivesplash10-0aor-2293400000-7600a4f1c24e2bbd82cb2017-09-01Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epoxymurin A 10V, Positive-QTOFsplash10-001i-0030390000-51653ae03f40bf70886f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epoxymurin A 20V, Positive-QTOFsplash10-0079-2490320000-bac1cd4cb6b31b914a5e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epoxymurin A 40V, Positive-QTOFsplash10-0ar9-3970800000-0ee3ccbff1a62e608a2e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epoxymurin A 10V, Negative-QTOFsplash10-004i-0020290000-7c702d1c5607703581882017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epoxymurin A 20V, Negative-QTOFsplash10-004r-3070890000-2cf14d0abddc3dff1a9b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epoxymurin A 40V, Negative-QTOFsplash10-03dm-2090000000-3ad541e0765bad38f8982017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epoxymurin A 10V, Positive-QTOFsplash10-01q9-0030290000-695ea83d29382d9cea342021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epoxymurin A 20V, Positive-QTOFsplash10-03ej-3010980000-bb9411792a778bffea632021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epoxymurin A 40V, Positive-QTOFsplash10-0536-9100000000-3af59bfb504a103fb7102021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epoxymurin A 10V, Negative-QTOFsplash10-004i-0000090000-ca5bf10cecf794212bf92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epoxymurin A 20V, Negative-QTOFsplash10-004i-2021390000-be87274cd0292c107adf2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epoxymurin A 40V, Negative-QTOFsplash10-01p9-4315940000-e1295ade6cb0faeb03302021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB020759
KNApSAcK IDC00001307
Chemspider ID4444601
KEGG Compound IDC08484
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5281161
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1887731
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.