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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-08-29 23:03:38 UTC

Update Date

2021-09-26 22:48:56 UTC

HMDB ID

HMDB0242327

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(1R,3As,4S,6aS)-1,4-di(benzo[d][1,3]dioxol-5-yl)hexahydrofuro[3,4-c]furan

Description

(1R,3As,4S,6aS)-1,4-di(benzo[d][1,3]dioxol-5-yl)hexahydrofuro[3,4-c]furan, also known as D-sesamin or episesamin, belongs to the class of organic compounds known as furanoid lignans. These are lignans with a structure that contains either a tetrahydrofuran ring, a furan ring, or a furofuan ring system, that arises from the joining of the two phenylpropanoid units. Based on a literature review very few articles have been published on (1R,3As,4S,6aS)-1,4-di(benzo[d][1,3]dioxol-5-yl)hexahydrofuro[3,4-c]furan. This compound has been identified in human blood as reported by (PMID: 31557052 ). (1r,3as,4s,6as)-1,4-di(benzo[d][1,3]dioxol-5-yl)hexahydrofuro[3,4-c]furan is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (1R,3As,4S,6aS)-1,4-di(benzo[d][1,3]dioxol-5-yl)hexahydrofuro[3,4-c]furan 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

  Mrv0541 05061307412D          

 26 31  0  0  0  0            999 V2000
    7.4817   -1.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -2.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -0.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6011   -1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8740    0.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1802   -1.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4817   -0.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0136   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4615   -0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9107   -1.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9107   -0.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7673   -0.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6810    0.4660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7941   -1.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953   -1.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953   -0.5120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
 11  1  1  0  0  0  0
 11  5  2  0  0  0  0
 12  2  1  0  0  0  0
 12  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17  5  1  0  0  0  0
 17 15  2  0  0  0  0
 18  6  1  0  0  0  0
 18 16  2  0  0  0  0
 19 11  1  0  0  0  0
 19 13  1  0  0  0  0
 20 12  1  0  0  0  0
 20 14  1  0  0  0  0
 21  8  1  0  0  0  0
 21 19  1  0  0  0  0
 22  7  1  0  0  0  0
 22 20  1  0  0  0  0
 23  9  1  0  0  0  0
 23 15  1  0  0  0  0
 24 10  1  0  0  0  0
 24 16  1  0  0  0  0
 25  9  1  0  0  0  0
 25 17  1  0  0  0  0
 26 10  1  0  0  0  0
 26 18  1  0  0  0  0
M  END

HMDB0248643
     RDKit          3D
5-[(3Ar,6R,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]fu...
 44 49  0  0  0  0  0  0  0  0999 V2000
   -3.4938    0.9287   -0.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7476    1.1702   -0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3023    0.3356    0.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5362   -0.7320    1.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2855   -0.9612    0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7311   -0.1210   -0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4010   -0.4838   -0.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5285   -0.8333    0.0760 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1256    0.3462    0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4269    1.0786   -0.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6767    0.7082   -1.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8871    0.6104   -0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8045    1.6353   -0.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9681    1.6366   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2244    0.5254    0.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3237   -0.5177    0.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1518   -0.4868    0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7999   -1.5235    1.6737 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9009   -0.9626    2.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2798    0.1839    1.6276 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3862   -0.4835   -2.1970 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1886   -0.1780   -2.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6623    0.5185   -1.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3148   -1.3973    1.9820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2502   -0.4738    2.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5038    0.3166    1.3122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1175    1.5991   -1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3523    2.0080   -0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7447   -1.8275    0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5109   -1.4195   -1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6470    0.9547    0.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9390    0.1868    1.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2440    2.1703   -0.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7964    1.4647   -2.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6105    2.5219   -1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6827    2.4598   -0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4779   -1.3423    0.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6502   -0.6483    3.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7517   -1.6842    2.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3181   -1.1140   -3.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3152    0.5008   -3.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2263    1.3065   -2.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7791    0.2214    3.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1587   -0.9214    2.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 11 21  1  0
 21 22  1  0
 22 23  1  0
  4 24  1  0
 24 25  1  0
 25 26  1  0
  6  1  1  0
 23  7  1  0
 26  3  1  0
 23 10  1  0
 17 12  1  0
 20 15  1  0
  1 27  1  0
  2 28  1  0
  5 29  1  0
  7 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 13 35  1  0
 14 36  1  0
 17 37  1  0
 19 38  1  0
 19 39  1  0
 22 40  1  0
 22 41  1  0
 23 42  1  0
 25 43  1  0
 25 44  1  0
M  END

  Mrv0541 05061307412D          

 26 31  0  0  0  0            999 V2000
    7.4817   -1.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -2.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -0.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6011   -1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8740    0.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1802   -1.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4817   -0.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0136   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4615   -0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9107   -1.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9107   -0.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7673   -0.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6810    0.4660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7941   -1.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953   -1.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953   -0.5120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
 11  1  1  0  0  0  0
 11  5  2  0  0  0  0
 12  2  1  0  0  0  0
 12  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17  5  1  0  0  0  0
 17 15  2  0  0  0  0
 18  6  1  0  0  0  0
 18 16  2  0  0  0  0
 19 11  1  0  0  0  0
 19 13  1  0  0  0  0
 20 12  1  0  0  0  0
 20 14  1  0  0  0  0
 21  8  1  0  0  0  0
 21 19  1  0  0  0  0
 22  7  1  0  0  0  0
 22 20  1  0  0  0  0
 23  9  1  0  0  0  0
 23 15  1  0  0  0  0
 24 10  1  0  0  0  0
 24 16  1  0  0  0  0
 25  9  1  0  0  0  0
 25 17  1  0  0  0  0
 26 10  1  0  0  0  0
 26 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242327

> <DATABASE_NAME>
hmdb

> <SMILES>
C1OC2=C(O1)C=C(C=C2)C1OCC2C1COC2C1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2

> <INCHI_KEY>
PEYUIKBAABKQKQ-UHFFFAOYSA-N

> <FORMULA>
C20H18O6

> <MOLECULAR_WEIGHT>
354.3533

> <EXACT_MASS>
354.110338308

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
36.57200332162183

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxole

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
2.4466996573333337

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7750497381707224

> <JCHEM_POLAR_SURFACE_AREA>
55.38000000000001

> <JCHEM_REFRACTIVITY>
89.7458

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sesamin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248643
     RDKit          3D
5-[(3Ar,6R,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]fu...
 44 49  0  0  0  0  0  0  0  0999 V2000
   -3.4938    0.9287   -0.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7476    1.1702   -0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3023    0.3356    0.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5362   -0.7320    1.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2855   -0.9612    0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7311   -0.1210   -0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4010   -0.4838   -0.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5285   -0.8333    0.0760 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1256    0.3462    0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4269    1.0786   -0.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6767    0.7082   -1.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8871    0.6104   -0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8045    1.6353   -0.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9681    1.6366   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2244    0.5254    0.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3237   -0.5177    0.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1518   -0.4868    0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7999   -1.5235    1.6737 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9009   -0.9626    2.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2798    0.1839    1.6276 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3862   -0.4835   -2.1970 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1886   -0.1780   -2.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6623    0.5185   -1.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3148   -1.3973    1.9820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2502   -0.4738    2.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5038    0.3166    1.3122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1175    1.5991   -1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3523    2.0080   -0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7447   -1.8275    0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5109   -1.4195   -1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6470    0.9547    0.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9390    0.1868    1.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2440    2.1703   -0.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7964    1.4647   -2.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6105    2.5219   -1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6827    2.4598   -0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4779   -1.3423    0.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6502   -0.6483    3.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7517   -1.6842    2.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3181   -1.1140   -3.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3152    0.5008   -3.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2263    1.3065   -2.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7791    0.2214    3.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1587   -0.9214    2.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 11 21  1  0
 21 22  1  0
 22 23  1  0
  4 24  1  0
 24 25  1  0
 25 26  1  0
  6  1  1  0
 23  7  1  0
 26  3  1  0
 23 10  1  0
 17 12  1  0
 20 15  1  0
  1 27  1  0
  2 28  1  0
  5 29  1  0
  7 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 13 35  1  0
 14 36  1  0
 17 37  1  0
 19 38  1  0
 19 39  1  0
 22 40  1  0
 22 41  1  0
 23 42  1  0
 25 43  1  0
 25 44  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      13.966  -2.972   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.300  -3.742   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.300  -0.662   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.455  -2.622   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.965   1.190   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.003  -2.202   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.966  -1.432   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.225  -1.288   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.195  -0.144   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.633  -2.972   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.633  -1.432   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.632  -0.662   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.788  -0.770   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      12.471   0.870   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       8.949  -2.302   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      18.098  -3.448   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       3.322   2.016   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      18.098  -0.956   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       3.322  -0.476   0.000  0.00  0.00           O+0
CONECT    1    3   11                                                       
CONECT    2    4   12                                                       
CONECT    3    1   15                                                       
CONECT    4    2   16                                                       
CONECT    5   11   17                                                       
CONECT    6   12   18                                                       
CONECT    7   13   22                                                       
CONECT    8   14   21                                                       
CONECT    9   23   25                                                       
CONECT   10   24   26                                                       
CONECT   11    1    5   19                                                  
CONECT   12    2    6   20                                                  
CONECT   13    7   14   19                                                  
CONECT   14    8   13   20                                                  
CONECT   15    3   17   23                                                  
CONECT   16    4   18   24                                                  
CONECT   17    5   15   25                                                  
CONECT   18    6   16   26                                                  
CONECT   19   11   13   21                                                  
CONECT   20   12   14   22                                                  
CONECT   21    8   19                                                       
CONECT   22    7   20                                                       
CONECT   23    9   15                                                       
CONECT   24   10   16                                                       
CONECT   25    9   17                                                       
CONECT   26   10   18                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   62    0
END

COMPND    HMDB0248644
HETATM    1  C1  UNL     1      -3.208  -0.276   1.537  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.540   0.002   1.763  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.490  -0.209   0.797  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.119  -0.710  -0.432  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.776  -0.985  -0.643  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.821  -0.778   0.314  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.388  -1.079   0.069  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.796  -1.743   1.103  1.00  0.00           O  
HETATM    9  C8  UNL     1       0.214  -0.985   1.632  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.634   0.020   0.580  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.555  -0.570  -0.436  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.887   0.112  -0.365  1.00  0.00           C  
HETATM   13  C12 UNL     1       3.001   1.363  -0.933  1.00  0.00           C  
HETATM   14  C13 UNL     1       4.226   2.028  -0.885  1.00  0.00           C  
HETATM   15  C14 UNL     1       5.295   1.410  -0.267  1.00  0.00           C  
HETATM   16  C15 UNL     1       5.153   0.158   0.293  1.00  0.00           C  
HETATM   17  C16 UNL     1       3.960  -0.518   0.261  1.00  0.00           C  
HETATM   18  O2  UNL     1       6.383  -0.191   0.831  1.00  0.00           O  
HETATM   19  C17 UNL     1       7.336   0.637   0.190  1.00  0.00           C  
HETATM   20  O3  UNL     1       6.620   1.807  -0.059  1.00  0.00           O  
HETATM   21  O4  UNL     1       0.977  -0.487  -1.674  1.00  0.00           O  
HETATM   22  C18 UNL     1      -0.172   0.256  -1.607  1.00  0.00           C  
HETATM   23  C19 UNL     1      -0.654   0.192  -0.196  1.00  0.00           C  
HETATM   24  O5  UNL     1      -6.249  -0.833  -1.226  1.00  0.00           O  
HETATM   25  C20 UNL     1      -7.265  -0.048  -0.629  1.00  0.00           C  
HETATM   26  O6  UNL     1      -6.878  -0.030   0.726  1.00  0.00           O  
HETATM   27  H1  UNL     1      -2.472  -0.096   2.331  1.00  0.00           H  
HETATM   28  H2  UNL     1      -4.891   0.400   2.713  1.00  0.00           H  
HETATM   29  H3  UNL     1      -3.463  -1.382  -1.607  1.00  0.00           H  
HETATM   30  H4  UNL     1      -1.314  -1.747  -0.839  1.00  0.00           H  
HETATM   31  H5  UNL     1      -0.082  -0.463   2.565  1.00  0.00           H  
HETATM   32  H6  UNL     1       1.141  -1.577   1.874  1.00  0.00           H  
HETATM   33  H7  UNL     1       0.991   0.945   1.047  1.00  0.00           H  
HETATM   34  H8  UNL     1       1.711  -1.647  -0.150  1.00  0.00           H  
HETATM   35  H9  UNL     1       2.192   1.881  -1.425  1.00  0.00           H  
HETATM   36  H10 UNL     1       4.311   3.019  -1.336  1.00  0.00           H  
HETATM   37  H11 UNL     1       3.827  -1.510   0.698  1.00  0.00           H  
HETATM   38  H12 UNL     1       7.721   0.145  -0.730  1.00  0.00           H  
HETATM   39  H13 UNL     1       8.187   0.779   0.887  1.00  0.00           H  
HETATM   40  H14 UNL     1      -0.985  -0.195  -2.248  1.00  0.00           H  
HETATM   41  H15 UNL     1      -0.065   1.297  -1.995  1.00  0.00           H  
HETATM   42  H16 UNL     1      -1.199   1.107   0.110  1.00  0.00           H  
HETATM   43  H17 UNL     1      -8.269  -0.452  -0.797  1.00  0.00           H  
HETATM   44  H18 UNL     1      -7.225   0.955  -1.085  1.00  0.00           H  
CONECT    1    2    2    6   27
CONECT    2    3   28
CONECT    3    4    4   26
CONECT    4    5   24
CONECT    5    6    6   29
CONECT    6    7
CONECT    7    8   23   30
CONECT    8    9
CONECT    9   10   31   32
CONECT   10   11   23   33
CONECT   11   12   21   34
CONECT   12   13   13   17
CONECT   13   14   35
CONECT   14   15   15   36
CONECT   15   16   20
CONECT   16   17   17   18
CONECT   17   37
CONECT   18   19
CONECT   19   20   38   39
CONECT   21   22
CONECT   22   23   40   41
CONECT   23   42
CONECT   24   25
CONECT   25   26   43   44
END

HMDB0248643
     RDKit          3D
5-[(3Ar,6R,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]fu...
 44 49  0  0  0  0  0  0  0  0999 V2000
   -3.4938    0.9287   -0.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7476    1.1702   -0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3023    0.3356    0.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5362   -0.7320    1.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2855   -0.9612    0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7311   -0.1210   -0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4010   -0.4838   -0.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5285   -0.8333    0.0760 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1256    0.3462    0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4269    1.0786   -0.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6767    0.7082   -1.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8871    0.6104   -0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8045    1.6353   -0.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9681    1.6366   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2244    0.5254    0.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3237   -0.5177    0.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1518   -0.4868    0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7999   -1.5235    1.6737 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9009   -0.9626    2.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2798    0.1839    1.6276 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3862   -0.4835   -2.1970 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1886   -0.1780   -2.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6623    0.5185   -1.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3148   -1.3973    1.9820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2502   -0.4738    2.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5038    0.3166    1.3122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1175    1.5991   -1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3523    2.0080   -0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7447   -1.8275    0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5109   -1.4195   -1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6470    0.9547    0.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9390    0.1868    1.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2440    2.1703   -0.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7964    1.4647   -2.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6105    2.5219   -1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6827    2.4598   -0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4779   -1.3423    0.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6502   -0.6483    3.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7517   -1.6842    2.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3181   -1.1140   -3.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3152    0.5008   -3.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2263    1.3065   -2.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7791    0.2214    3.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1587   -0.9214    2.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 11 21  1  0
 21 22  1  0
 22 23  1  0
  4 24  1  0
 24 25  1  0
 25 26  1  0
  6  1  1  0
 23  7  1  0
 26  3  1  0
 23 10  1  0
 17 12  1  0
 20 15  1  0
  1 27  1  0
  2 28  1  0
  5 29  1  0
  7 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 13 35  1  0
 14 36  1  0
 17 37  1  0
 19 38  1  0
 19 39  1  0
 22 40  1  0
 22 41  1  0
 23 42  1  0
 25 43  1  0
 25 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(+)-Segamin	HMDB
D-(+)-Sesamin	HMDB
D-Sesamin	HMDB
Desamin	HMDB
Fagarol	HMDB
Pseudo cubebin	HMDB
Sezamin	HMDB
Episesamin	HMDB
Sesamin, (1R-(1alpha,3aalpha,4beta,6aalpha))-isomer	HMDB
Epi-sesamin	HMDB
Sesamin	HMDB
Sesamin, (1R-(1alpha,3aalpha,4alpha,6aalpha))-isomer	HMDB
Asarinin	HMDB

Chemical Formula

C₂₀H₁₈O₆

Average Molecular Weight

354.3533

Monoisotopic Molecular Weight

354.110338308

IUPAC Name

5-[4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxole

Traditional Name

sesamin

CAS Registry Number

Not Available

SMILES

C1OC2=C(O1)C=C(C=C2)C1OCC2C1COC2C1=CC2=C(OCO2)C=C1

InChI Identifier

InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2

InChI Key

PEYUIKBAABKQKQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furanoid lignans. These are lignans with a structure that contains either a tetrahydrofuran ring, a furan ring, or a furofuan ring system, that arises from the joining of the two phenylpropanoid units.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Furanoid lignans

Sub Class

Not Available

Direct Parent

Furanoid lignans

Alternative Parents

Substituents

Furanoid lignan
Furofuran lignan skeleton
Benzodioxole
Furofuran
Benzenoid
Tetrahydrofuran
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Acetal
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

a lignan (CPD-8922 )

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	2.25	ALOGPS
logP	2.45	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	55.38 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	89.75 m³·mol⁻¹	ChemAxon
Polarizability	36.57 Å³	ChemAxon
Number of Rings	6	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
DarkChem	[M+H]+	179.421	31661259
DarkChem	[M-H]-	178.502	31661259
DeepCCS	[M+H]+	181.355	30932474
DeepCCS	[M-H]-	178.997	30932474
DeepCCS	[M-2H]-	213.119	30932474
DeepCCS	[M+Na]+	188.346	30932474
AllCCS	[M+H]+	185.8	32859911
AllCCS	[M+H-H2O]+	182.6	32859911
AllCCS	[M+NH4]+	188.7	32859911
AllCCS	[M+Na]+	189.6	32859911
AllCCS	[M-H]-	189.4	32859911
AllCCS	[M+Na-2H]-	188.9	32859911
AllCCS	[M+HCOO]-	188.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(1R,3As,4S,6aS)-1,4-di(benzo[d][1,3]dioxol-5-yl)hexahydrofuro[3,4-c]furan	C1OC2=C(O1)C=C(C=C2)C1OCC2C1COC2C1=CC2=C(OCO2)C=C1	2751.9	Standard non polar	33892256
(1R,3As,4S,6aS)-1,4-di(benzo[d][1,3]dioxol-5-yl)hexahydrofuro[3,4-c]furan	C1OC2=C(O1)C=C(C=C2)C1OCC2C1COC2C1=CC2=C(OCO2)C=C1	3111.8	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 - (1R,3As,4S,6aS)-1,4-di(benzo[d][1,3]dioxol-5-yl)hexahydrofuro[3,4-c]furan GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f7k-1932000000-e84ad2a97be86a6f80bb	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,3As,4S,6aS)-1,4-di(benzo[d][1,3]dioxol-5-yl)hexahydrofuro[3,4-c]furan GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,3As,4S,6aS)-1,4-di(benzo[d][1,3]dioxol-5-yl)hexahydrofuro[3,4-c]furan GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,3As,4S,6aS)-1,4-di(benzo[d][1,3]dioxol-5-yl)hexahydrofuro[3,4-c]furan GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,3As,4S,6aS)-1,4-di(benzo[d][1,3]dioxol-5-yl)hexahydrofuro[3,4-c]furan 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 - (1R,3As,4S,6aS)-1,4-di(benzo[d][1,3]dioxol-5-yl)hexahydrofuro[3,4-c]furan 10V, Positive-QTOF	splash10-0a4i-0009000000-3e81b9ec120dcc21bc41	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,3As,4S,6aS)-1,4-di(benzo[d][1,3]dioxol-5-yl)hexahydrofuro[3,4-c]furan 20V, Positive-QTOF	splash10-0a4i-0029000000-892c3e364a6206e288d8	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,3As,4S,6aS)-1,4-di(benzo[d][1,3]dioxol-5-yl)hexahydrofuro[3,4-c]furan 40V, Positive-QTOF	splash10-0k9i-5910000000-5a34fe28eb356650c4e7	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,3As,4S,6aS)-1,4-di(benzo[d][1,3]dioxol-5-yl)hexahydrofuro[3,4-c]furan 10V, Negative-QTOF	splash10-0udi-0009000000-169bb7c1e5c99b10f747	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,3As,4S,6aS)-1,4-di(benzo[d][1,3]dioxol-5-yl)hexahydrofuro[3,4-c]furan 20V, Negative-QTOF	splash10-0udi-0019000000-1b2d574d45fce503559a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,3As,4S,6aS)-1,4-di(benzo[d][1,3]dioxol-5-yl)hexahydrofuro[3,4-c]furan 40V, Negative-QTOF	splash10-0005-4962000000-f91fc9a9c59772ac1a6f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,3As,4S,6aS)-1,4-di(benzo[d][1,3]dioxol-5-yl)hexahydrofuro[3,4-c]furan 10V, Positive-QTOF	splash10-0a4i-0009000000-8c2035ad341cdb84a910	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,3As,4S,6aS)-1,4-di(benzo[d][1,3]dioxol-5-yl)hexahydrofuro[3,4-c]furan 20V, Positive-QTOF	splash10-0a4i-0019000000-72849640233eacd8adc0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,3As,4S,6aS)-1,4-di(benzo[d][1,3]dioxol-5-yl)hexahydrofuro[3,4-c]furan 40V, Positive-QTOF	splash10-0550-1539000000-69f1fe86dfb0e6156f2a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,3As,4S,6aS)-1,4-di(benzo[d][1,3]dioxol-5-yl)hexahydrofuro[3,4-c]furan 10V, Negative-QTOF	splash10-0udi-0009000000-b3503695056246b53ddc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,3As,4S,6aS)-1,4-di(benzo[d][1,3]dioxol-5-yl)hexahydrofuro[3,4-c]furan 20V, Negative-QTOF	splash10-0uk9-0009000000-ade312a843951b83501b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,3As,4S,6aS)-1,4-di(benzo[d][1,3]dioxol-5-yl)hexahydrofuro[3,4-c]furan 40V, Negative-QTOF	splash10-00di-1239000000-fe606d55bf63036dac0f	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Sesamin

METLIN ID

Not Available

PubChem Compound

5204

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 (1R,3As,4S,6aS)-1,4-di(benzo[d][1,3]dioxol-5-yl)hexahydrofuro[3,4-c]furan (HMDB0242327)

MOL for HMDB0242327 ((1R,3As,4S,6aS)-1,4-di(benzo[d][1,3]dioxol-5-yl)hexahydrofuro[3,4-c]furan)

3D MOL for HMDB0242327 ((1R,3As,4S,6aS)-1,4-di(benzo[d][1,3]dioxol-5-yl)hexahydrofuro[3,4-c]furan)

3D SDF for HMDB0242327 ((1R,3As,4S,6aS)-1,4-di(benzo[d][1,3]dioxol-5-yl)hexahydrofuro[3,4-c]furan)

3D-SDF for HMDB0242327 ((1R,3As,4S,6aS)-1,4-di(benzo[d][1,3]dioxol-5-yl)hexahydrofuro[3,4-c]furan)

PDB for HMDB0242327 ((1R,3As,4S,6aS)-1,4-di(benzo[d][1,3]dioxol-5-yl)hexahydrofuro[3,4-c]furan)

3D PDB for HMDB0242327 ((1R,3As,4S,6aS)-1,4-di(benzo[d][1,3]dioxol-5-yl)hexahydrofuro[3,4-c]furan)

SMILES for HMDB0242327 ((1R,3As,4S,6aS)-1,4-di(benzo[d][1,3]dioxol-5-yl)hexahydrofuro[3,4-c]furan)

INCHI for HMDB0242327 ((1R,3As,4S,6aS)-1,4-di(benzo[d][1,3]dioxol-5-yl)hexahydrofuro[3,4-c]furan)

Structure for HMDB0242327 ((1R,3As,4S,6aS)-1,4-di(benzo[d][1,3]dioxol-5-yl)hexahydrofuro[3,4-c]furan)

3D Structure for HMDB0242327 ((1R,3As,4S,6aS)-1,4-di(benzo[d][1,3]dioxol-5-yl)hexahydrofuro[3,4-c]furan)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra