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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-07 01:09:43 UTC

Update Date

2021-09-26 22:50:21 UTC

HMDB ID

HMDB0242672

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2S,3S,3Ar)-2-(2H-1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-3a-(prop-2-en-1-yl)-3,3a-dihydro-1-benzofuran-6(2H)-one

Description

2-(2H-1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-3a-(prop-2-en-1-yl)-2,3,3a,6-tetrahydro-1-benzofuran-6-one belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Based on a literature review very few articles have been published on 2-(2H-1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-3a-(prop-2-en-1-yl)-2,3,3a,6-tetrahydro-1-benzofuran-6-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2s,3s,3ar)-2-(2h-1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-3a-(prop-2-en-1-yl)-3,3a-dihydro-1-benzofuran-6(2h)-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2S,3S,3Ar)-2-(2H-1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-3a-(prop-2-en-1-yl)-3,3a-dihydro-1-benzofuran-6(2H)-one 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

  Mrv1533004151514272D          

 25 28  0  0  0  0            999 V2000
    7.8475    4.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4350    3.3400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6100    3.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1975    2.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3725    2.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7080    1.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5285    1.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8641    1.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    2.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9920    1.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1530    3.1684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9600    3.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3725    4.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1975    4.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6100    4.7689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   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  2  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  2  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 17 25  1  0  0  0  0
M  END

HMDB0245107
     RDKit          3D
2-Epi-3a-epiburchellin
 45 48  0  0  0  0  0  0  0  0999 V2000
   -2.8255   -2.8272   -1.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9593   -2.0544   -0.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -1.9227    0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4042   -0.4430    0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4881    0.4088    0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9724    1.4405    0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0250    2.2243    0.5118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3340    1.7868    0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3694    1.7604   -1.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8239    2.7274   -1.8913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2355    0.9390   -1.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8150   -0.0550   -0.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2048   -1.0038   -1.1137 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8381   -1.1018    0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1537   -0.4422    0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3153    0.7775   -0.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5704    1.3979   -0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554    0.7899    0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5053   -0.4519    0.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2439   -1.0342    0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7538   -0.8028    1.2350 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6977    0.0332    0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9941    1.1893    0.2258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1473   -0.4600    1.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1986    0.9781    1.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6047   -2.9620   -2.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9082   -3.3879   -1.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8752   -1.5140   -0.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9571   -2.4860   -0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1367   -2.2881    1.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9670    0.2242    1.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4742    0.7775    0.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0978    2.5180    0.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4406    1.7493   -0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8016    1.2009   -2.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9171   -2.1749    0.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184    1.3196   -0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7197    2.3529   -0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1505   -1.9945    1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4606    0.3004    1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039   -0.4265   -0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2467   -1.0547    2.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1885    1.6441    0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2569    1.1273    1.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3941    1.2203    2.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 14 24  1  0
 24 25  1  0
 12  4  1  0
 20 15  1  0
 24  4  1  0
 23 18  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  8 32  1  0
  8 33  1  0
  8 34  1  0
 11 35  1  0
 14 36  1  0
 16 37  1  0
 17 38  1  0
 20 39  1  0
 22 40  1  0
 22 41  1  0
 24 42  1  0
 25 43  1  0
 25 44  1  0
 25 45  1  0
M  END

  Mrv1533004151514272D          

 25 28  0  0  0  0            999 V2000
    7.8475    4.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4350    3.3400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6100    3.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1975    2.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3725    2.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7080    1.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5285    1.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8641    1.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    2.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9920    1.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1530    3.1684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9600    3.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3725    4.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1975    4.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6100    4.7689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   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  2  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  2  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 17 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242672

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2(CC=C)C(C)C(OC2=CC1=O)C1=CC=C2OCOC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O5/c1-4-7-20-10-17(22-3)14(21)9-18(20)25-19(12(20)2)13-5-6-15-16(8-13)24-11-23-15/h4-6,8-10,12,19H,1,7,11H2,2-3H3

> <INCHI_KEY>
SOLJFAQVSWXZEQ-UHFFFAOYSA-N

> <FORMULA>
C20H20O5

> <MOLECULAR_WEIGHT>
340.375

> <EXACT_MASS>
340.131073744

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
35.75295829763469

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2H-1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-3a-(prop-2-en-1-yl)-2,3,3a,6-tetrahydro-1-benzofuran-6-one

> <ALOGPS_LOGP>
3.94

> <JCHEM_LOGP>
2.991120600666667

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.353206861772293

> <JCHEM_POLAR_SURFACE_AREA>
53.99000000000001

> <JCHEM_REFRACTIVITY>
94.85560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2H-1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-3a-(prop-2-en-1-yl)-2,3-dihydro-1-benzofuran-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245107
     RDKit          3D
2-Epi-3a-epiburchellin
 45 48  0  0  0  0  0  0  0  0999 V2000
   -2.8255   -2.8272   -1.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9593   -2.0544   -0.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -1.9227    0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4042   -0.4430    0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4881    0.4088    0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9724    1.4405    0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0250    2.2243    0.5118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3340    1.7868    0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3694    1.7604   -1.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8239    2.7274   -1.8913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2355    0.9390   -1.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8150   -0.0550   -0.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2048   -1.0038   -1.1137 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8381   -1.1018    0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1537   -0.4422    0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3153    0.7775   -0.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5704    1.3979   -0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554    0.7899    0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5053   -0.4519    0.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2439   -1.0342    0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7538   -0.8028    1.2350 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6977    0.0332    0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9941    1.1893    0.2258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1473   -0.4600    1.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1986    0.9781    1.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6047   -2.9620   -2.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9082   -3.3879   -1.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8752   -1.5140   -0.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9571   -2.4860   -0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1367   -2.2881    1.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9670    0.2242    1.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4742    0.7775    0.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0978    2.5180    0.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4406    1.7493   -0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8016    1.2009   -2.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9171   -2.1749    0.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184    1.3196   -0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7197    2.3529   -0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1505   -1.9945    1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4606    0.3004    1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039   -0.4265   -0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2467   -1.0547    2.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1885    1.6441    0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2569    1.1273    1.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3941    1.2203    2.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 14 24  1  0
 24 25  1  0
 12  4  1  0
 20 15  1  0
 24  4  1  0
 23 18  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  8 32  1  0
  8 33  1  0
  8 34  1  0
 11 35  1  0
 14 36  1  0
 16 37  1  0
 17 38  1  0
 20 39  1  0
 22 40  1  0
 22 41  1  0
 24 42  1  0
 25 43  1  0
 25 44  1  0
 25 45  1  0
M  END

HEADER    PROTEIN                                 15-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-15         0                                  
HETATM    1  C   UNK     0      14.649   7.568   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      13.879   6.235   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      12.339   6.235   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.569   4.901   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.029   4.901   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.655   3.494   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.187   3.333   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.813   1.926   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.998   3.756   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.318   2.250   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.752   5.914   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       9.259   6.235   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.029   7.568   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.569   7.568   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      12.339   8.902   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.126   1.597   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   15                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9   13                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    5   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12    5   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14    3   16                                                  
CONECT   16   15                                                            
CONECT   17   11   18   25                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   20   25                                                  
CONECT   25   24   17                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

COMPND    HMDB0242672
HETATM    1  C1  UNL     1      -2.796  -2.877  -0.772  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.690  -2.145  -0.701  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.429  -1.288   0.461  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.304   0.214   0.025  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.538   0.612  -0.589  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.422   1.460  -0.060  1.00  0.00           C  
HETATM    7  O1  UNL     1      -4.593   1.770  -0.730  1.00  0.00           O  
HETATM    8  C7  UNL     1      -5.780   1.108  -0.279  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.169   2.086   1.226  1.00  0.00           C  
HETATM   10  O2  UNL     1      -3.981   2.877   1.750  1.00  0.00           O  
HETATM   11  C9  UNL     1      -1.898   1.718   1.851  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.044   0.893   1.329  1.00  0.00           C  
HETATM   13  O3  UNL     1       0.237   0.352   1.617  1.00  0.00           O  
HETATM   14  C11 UNL     1       0.976   0.573   0.407  1.00  0.00           C  
HETATM   15  C12 UNL     1       2.249  -0.119   0.316  1.00  0.00           C  
HETATM   16  C13 UNL     1       2.483  -1.411   0.704  1.00  0.00           C  
HETATM   17  C14 UNL     1       3.751  -2.001   0.572  1.00  0.00           C  
HETATM   18  C15 UNL     1       4.816  -1.310   0.046  1.00  0.00           C  
HETATM   19  C16 UNL     1       4.601  -0.008  -0.350  1.00  0.00           C  
HETATM   20  C17 UNL     1       3.356   0.564  -0.218  1.00  0.00           C  
HETATM   21  O4  UNL     1       5.834   0.437  -0.834  1.00  0.00           O  
HETATM   22  C18 UNL     1       6.871  -0.396  -0.348  1.00  0.00           C  
HETATM   23  O5  UNL     1       6.161  -1.626  -0.202  1.00  0.00           O  
HETATM   24  C19 UNL     1      -0.003   0.364  -0.705  1.00  0.00           C  
HETATM   25  C20 UNL     1       0.025   1.566  -1.610  1.00  0.00           C  
HETATM   26  H1  UNL     1      -3.030  -3.521  -1.605  1.00  0.00           H  
HETATM   27  H2  UNL     1      -3.529  -2.850   0.038  1.00  0.00           H  
HETATM   28  H3  UNL     1      -0.975  -2.182  -1.506  1.00  0.00           H  
HETATM   29  H4  UNL     1      -2.311  -1.247   1.165  1.00  0.00           H  
HETATM   30  H5  UNL     1      -0.538  -1.492   1.036  1.00  0.00           H  
HETATM   31  H6  UNL     1      -2.860   0.234  -1.582  1.00  0.00           H  
HETATM   32  H7  UNL     1      -5.588   0.020  -0.408  1.00  0.00           H  
HETATM   33  H8  UNL     1      -5.869   1.340   0.800  1.00  0.00           H  
HETATM   34  H9  UNL     1      -6.667   1.439  -0.846  1.00  0.00           H  
HETATM   35  H10 UNL     1      -1.647   2.165   2.837  1.00  0.00           H  
HETATM   36  H11 UNL     1       1.160   1.706   0.446  1.00  0.00           H  
HETATM   37  H12 UNL     1       1.693  -2.014   1.130  1.00  0.00           H  
HETATM   38  H13 UNL     1       3.924  -3.027   0.883  1.00  0.00           H  
HETATM   39  H14 UNL     1       3.204   1.580  -0.532  1.00  0.00           H  
HETATM   40  H15 UNL     1       7.711  -0.489  -1.054  1.00  0.00           H  
HETATM   41  H16 UNL     1       7.193  -0.099   0.670  1.00  0.00           H  
HETATM   42  H17 UNL     1       0.200  -0.561  -1.288  1.00  0.00           H  
HETATM   43  H18 UNL     1       1.035   1.605  -2.075  1.00  0.00           H  
HETATM   44  H19 UNL     1      -0.074   2.466  -0.970  1.00  0.00           H  
HETATM   45  H20 UNL     1      -0.745   1.511  -2.407  1.00  0.00           H  
CONECT    1    2    2   26   27
CONECT    2    3   28
CONECT    3    4   29   30
CONECT    4    5   12   24
CONECT    5    6    6   31
CONECT    6    7    9
CONECT    7    8
CONECT    8   32   33   34
CONECT    9   10   10   11
CONECT   11   12   12   35
CONECT   12   13
CONECT   13   14
CONECT   14   15   24   36
CONECT   15   16   16   20
CONECT   16   17   37
CONECT   17   18   18   38
CONECT   18   19   23
CONECT   19   20   20   21
CONECT   20   39
CONECT   21   22
CONECT   22   23   40   41
CONECT   24   25   42
CONECT   25   43   44   45
END

HMDB0245107
     RDKit          3D
2-Epi-3a-epiburchellin
 45 48  0  0  0  0  0  0  0  0999 V2000
   -2.8255   -2.8272   -1.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9593   -2.0544   -0.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -1.9227    0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4042   -0.4430    0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4881    0.4088    0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9724    1.4405    0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0250    2.2243    0.5118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3340    1.7868    0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3694    1.7604   -1.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8239    2.7274   -1.8913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2355    0.9390   -1.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8150   -0.0550   -0.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2048   -1.0038   -1.1137 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8381   -1.1018    0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1537   -0.4422    0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3153    0.7775   -0.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5704    1.3979   -0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554    0.7899    0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5053   -0.4519    0.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2439   -1.0342    0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7538   -0.8028    1.2350 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6977    0.0332    0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9941    1.1893    0.2258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1473   -0.4600    1.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1986    0.9781    1.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6047   -2.9620   -2.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9082   -3.3879   -1.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8752   -1.5140   -0.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9571   -2.4860   -0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1367   -2.2881    1.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9670    0.2242    1.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4742    0.7775    0.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0978    2.5180    0.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4406    1.7493   -0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8016    1.2009   -2.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9171   -2.1749    0.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184    1.3196   -0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7197    2.3529   -0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1505   -1.9945    1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4606    0.3004    1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039   -0.4265   -0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2467   -1.0547    2.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1885    1.6441    0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2569    1.1273    1.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3941    1.2203    2.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 14 24  1  0
 24 25  1  0
 12  4  1  0
 20 15  1  0
 24  4  1  0
 23 18  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  8 32  1  0
  8 33  1  0
  8 34  1  0
 11 35  1  0
 14 36  1  0
 16 37  1  0
 17 38  1  0
 20 39  1  0
 22 40  1  0
 22 41  1  0
 24 42  1  0
 25 43  1  0
 25 44  1  0
 25 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₂₀O₅

Average Molecular Weight

340.375

Monoisotopic Molecular Weight

340.131073744

IUPAC Name

2-(2H-1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-3a-(prop-2-en-1-yl)-2,3,3a,6-tetrahydro-1-benzofuran-6-one

Traditional Name

2-(2H-1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-3a-(prop-2-en-1-yl)-2,3-dihydro-1-benzofuran-6-one

CAS Registry Number

Not Available

SMILES

COC1=CC2(CC=C)C(C)C(OC2=CC1=O)C1=CC=C2OCOC2=C1

InChI Identifier

InChI=1S/C20H20O5/c1-4-7-20-10-17(22-3)14(21)9-18(20)25-19(12(20)2)13-5-6-15-16(8-13)24-11-23-15/h4-6,8-10,12,19H,1,7,11H2,2-3H3

InChI Key

SOLJFAQVSWXZEQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
Benzodioxole
Benzofuran
Benzenoid
Tetrahydrofuran
Vinylogous ester
Ketone
Cyclic ketone
Acetal
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	3.94	ALOGPS
logP	2.99	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	53.99 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	94.86 m³·mol⁻¹	ChemAxon
Polarizability	35.75 Å³	ChemAxon
Number of Rings	4	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]+	181.004	30932474
DeepCCS	[M-H]-	178.646	30932474
DeepCCS	[M-2H]-	212.638	30932474
DeepCCS	[M+Na]+	187.865	30932474
AllCCS	[M+H]+	181.8	32859911
AllCCS	[M+H-H2O]+	178.6	32859911
AllCCS	[M+NH4]+	184.8	32859911
AllCCS	[M+Na]+	185.6	32859911
AllCCS	[M-H]-	186.0	32859911
AllCCS	[M+Na-2H]-	185.8	32859911
AllCCS	[M+HCOO]-	185.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2S,3S,3Ar)-2-(2H-1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-3a-(prop-2-en-1-yl)-3,3a-dihydro-1-benzofuran-6(2H)-one	COC1=CC2(CC=C)C(C)C(OC2=CC1=O)C1=CC=C2OCOC2=C1	3922.4	Standard polar	33892256
(2S,3S,3Ar)-2-(2H-1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-3a-(prop-2-en-1-yl)-3,3a-dihydro-1-benzofuran-6(2H)-one	COC1=CC2(CC=C)C(C)C(OC2=CC1=O)C1=CC=C2OCOC2=C1	2607.1	Standard non polar	33892256
(2S,3S,3Ar)-2-(2H-1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-3a-(prop-2-en-1-yl)-3,3a-dihydro-1-benzofuran-6(2H)-one	COC1=CC2(CC=C)C(C)C(OC2=CC1=O)C1=CC=C2OCOC2=C1	2749.8	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 - (2S,3S,3Ar)-2-(2H-1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-3a-(prop-2-en-1-yl)-3,3a-dihydro-1-benzofuran-6(2H)-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-003f-6889000000-2b1e79362591dddb3b44	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,3Ar)-2-(2H-1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-3a-(prop-2-en-1-yl)-3,3a-dihydro-1-benzofuran-6(2H)-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,3Ar)-2-(2H-1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-3a-(prop-2-en-1-yl)-3,3a-dihydro-1-benzofuran-6(2H)-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,3Ar)-2-(2H-1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-3a-(prop-2-en-1-yl)-3,3a-dihydro-1-benzofuran-6(2H)-one 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 - (2S,3S,3Ar)-2-(2H-1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-3a-(prop-2-en-1-yl)-3,3a-dihydro-1-benzofuran-6(2H)-one 10V, Positive-QTOF	splash10-0006-0009000000-f36bd530f88dd8a40fb6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3S,3Ar)-2-(2H-1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-3a-(prop-2-en-1-yl)-3,3a-dihydro-1-benzofuran-6(2H)-one 20V, Positive-QTOF	splash10-0f6x-0259000000-35a5878ba9df707fd1ae	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3S,3Ar)-2-(2H-1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-3a-(prop-2-en-1-yl)-3,3a-dihydro-1-benzofuran-6(2H)-one 40V, Positive-QTOF	splash10-00n1-0391000000-645d7705d63ad6bdd758	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3S,3Ar)-2-(2H-1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-3a-(prop-2-en-1-yl)-3,3a-dihydro-1-benzofuran-6(2H)-one 10V, Negative-QTOF	splash10-000i-0009000000-fd63e399cebf431bd289	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3S,3Ar)-2-(2H-1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-3a-(prop-2-en-1-yl)-3,3a-dihydro-1-benzofuran-6(2H)-one 20V, Negative-QTOF	splash10-000i-0139000000-f16e2d02fdd8c1e4e3b3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3S,3Ar)-2-(2H-1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-3a-(prop-2-en-1-yl)-3,3a-dihydro-1-benzofuran-6(2H)-one 40V, Negative-QTOF	splash10-08mr-0396000000-9362455376b0c60ed4e3	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

90551

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

100199

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 (2S,3S,3Ar)-2-(2H-1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-3a-(prop-2-en-1-yl)-3,3a-dihydro-1-benzofuran-6(2H)-one (HMDB0242672)

MOL for HMDB0242672 ((2S,3S,3Ar)-2-(2H-1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-3a-(prop-2-en-1-yl)-3,3a-dihydro-1-benzofuran-6(2H)-one)

3D MOL for HMDB0242672 ((2S,3S,3Ar)-2-(2H-1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-3a-(prop-2-en-1-yl)-3,3a-dihydro-1-benzofuran-6(2H)-one)

3D SDF for HMDB0242672 ((2S,3S,3Ar)-2-(2H-1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-3a-(prop-2-en-1-yl)-3,3a-dihydro-1-benzofuran-6(2H)-one)

3D-SDF for HMDB0242672 ((2S,3S,3Ar)-2-(2H-1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-3a-(prop-2-en-1-yl)-3,3a-dihydro-1-benzofuran-6(2H)-one)

PDB for HMDB0242672 ((2S,3S,3Ar)-2-(2H-1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-3a-(prop-2-en-1-yl)-3,3a-dihydro-1-benzofuran-6(2H)-one)

3D PDB for HMDB0242672 ((2S,3S,3Ar)-2-(2H-1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-3a-(prop-2-en-1-yl)-3,3a-dihydro-1-benzofuran-6(2H)-one)

SMILES for HMDB0242672 ((2S,3S,3Ar)-2-(2H-1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-3a-(prop-2-en-1-yl)-3,3a-dihydro-1-benzofuran-6(2H)-one)

INCHI for HMDB0242672 ((2S,3S,3Ar)-2-(2H-1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-3a-(prop-2-en-1-yl)-3,3a-dihydro-1-benzofuran-6(2H)-one)

Structure for HMDB0242672 ((2S,3S,3Ar)-2-(2H-1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-3a-(prop-2-en-1-yl)-3,3a-dihydro-1-benzofuran-6(2H)-one)

3D Structure for HMDB0242672 ((2S,3S,3Ar)-2-(2H-1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-3a-(prop-2-en-1-yl)-3,3a-dihydro-1-benzofuran-6(2H)-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra