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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:16:46 UTC

Update Date

2022-03-07 02:55:59 UTC

HMDB ID

HMDB0038931

Secondary Accession Numbers

HMDB38931

Metabolite Identification

Common Name

Sesartemin

Description

Sesartemin 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. Sesartemin has been detected, but not quantified in, alcoholic beverages and herbs and spices. This could make sesartemin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Sesartemin.

Structure

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


  Mrv0541 02241214382D          

 31 35  0  0  0  0            999 V2000
    1.6505    1.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3112    1.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3934    2.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1370    2.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    2.2705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0541    1.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1370    0.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4763    0.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7335    0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2470    0.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2470    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9907    0.8670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9907    0.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2470   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2470   -0.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8799    0.4536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5405    0.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5405   -0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8799   -0.2885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1370   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4763   -0.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6505   -0.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5683   -1.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2290   -1.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0541   -1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7147   -1.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6317   -2.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1460   -2.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4031   -2.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 30  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
M  END

HMDB0038931
     RDKit          3D
Sesartemin
 57 61  0  0  0  0  0  0  0  0999 V2000
    3.8651    3.4198    1.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5329    2.2229    1.3366 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0884    0.9735    0.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9082    0.7914    0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4570   -0.4509   -0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2061   -0.6125   -0.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4469   -1.6753   -0.4991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9003   -1.3510   -0.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0007    0.0083   -1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9116    0.9617   -0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3258    0.7928   -0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0374   -0.2464   -0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4162   -0.3771   -0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1269   -1.4388    0.1931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4394   -2.3863    0.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0796    0.5363   -1.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3773    1.5934   -1.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0314    1.7077   -1.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3167    2.3311   -2.3791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6274    1.9057   -2.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4256    0.6162   -1.4822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4444    0.7444    0.8421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0536    0.8299    0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3396    0.6023   -0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2303   -1.5609    0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3938   -1.3954    0.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1452   -2.4859    1.2882 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8116   -3.8110    0.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8168   -0.1366    1.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9924   -0.0091    2.0171 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1878    0.1459    1.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4278    4.2661    1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8813    3.3843    1.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6939    3.5160   -0.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3259    1.6733   -0.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4091   -0.6448   -2.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2384   -1.2380    0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4693   -2.1409   -1.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0789    0.0349   -2.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5435    1.9861   -0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5751   -0.9933    0.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5468   -2.7896    0.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1590   -1.9255    1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1304   -3.2248    1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4992    2.5375   -1.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2587    1.8513   -2.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0413    2.6210   -1.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2639    1.8398    1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3667    0.0041    1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6214    1.4860   -1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8448   -2.5206   -0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4321   -3.8675   -0.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7546   -4.4218    1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0396   -4.1639    1.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0463    0.4356    1.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4721   -0.8213    0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    0.8694    0.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 10 22  1  0
 22 23  1  0
 23 24  1  0
  5 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  2  0
 29 30  1  0
 30 31  1  0
 29  3  1  0
 24  6  1  0
 24  9  1  0
 18 11  1  0
 21 16  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  6 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 12 41  1  0
 15 42  1  0
 15 43  1  0
 15 44  1  0
 18 45  1  0
 20 46  1  0
 20 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 28 52  1  0
 28 53  1  0
 28 54  1  0
 31 55  1  0
 31 56  1  0
 31 57  1  0
M  END


  Mrv0541 02241214382D          

 31 35  0  0  0  0            999 V2000
    1.6505    1.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3112    1.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3934    2.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1370    2.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    2.2705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0541    1.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1370    0.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4763    0.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7335    0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2470    0.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2470    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9907    0.8670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9907    0.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2470   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2470   -0.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8799    0.4536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5405    0.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5405   -0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8799   -0.2885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1370   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4763   -0.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6505   -0.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5683   -1.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2290   -1.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0541   -1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7147   -1.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6317   -2.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1460   -2.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4031   -2.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 30  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038931

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C2OCOC2=CC(=C1)C1OCC2C1COC2C1=CC(OC)=C(OC)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H26O8/c1-24-16-5-12(6-17(25-2)22(16)27-4)20-14-9-29-21(15(14)10-28-20)13-7-18(26-3)23-19(8-13)30-11-31-23/h5-8,14-15,20-21H,9-11H2,1-4H3

> <INCHI_KEY>
DHWUVPPRBIJJKS-UHFFFAOYSA-N

> <FORMULA>
C23H26O8

> <MOLECULAR_WEIGHT>
430.4477

> <EXACT_MASS>
430.162767808

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
45.620834587600655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methoxy-6-[4-(3,4,5-trimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxole

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
2.192781127

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7072502015420414

> <JCHEM_POLAR_SURFACE_AREA>
73.84000000000002

> <JCHEM_REFRACTIVITY>
109.83170000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methoxy-6-[4-(3,4,5-trimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxole

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038931
     RDKit          3D
Sesartemin
 57 61  0  0  0  0  0  0  0  0999 V2000
    3.8651    3.4198    1.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5329    2.2229    1.3366 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0884    0.9735    0.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9082    0.7914    0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4570   -0.4509   -0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2061   -0.6125   -0.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4469   -1.6753   -0.4991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9003   -1.3510   -0.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0007    0.0083   -1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9116    0.9617   -0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3258    0.7928   -0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0374   -0.2464   -0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4162   -0.3771   -0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1269   -1.4388    0.1931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4394   -2.3863    0.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0796    0.5363   -1.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3773    1.5934   -1.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0314    1.7077   -1.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3167    2.3311   -2.3791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6274    1.9057   -2.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4256    0.6162   -1.4822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4444    0.7444    0.8421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0536    0.8299    0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3396    0.6023   -0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2303   -1.5609    0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3938   -1.3954    0.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1452   -2.4859    1.2882 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8116   -3.8110    0.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8168   -0.1366    1.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9924   -0.0091    2.0171 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1878    0.1459    1.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4278    4.2661    1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8813    3.3843    1.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6939    3.5160   -0.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3259    1.6733   -0.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4091   -0.6448   -2.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2384   -1.2380    0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4693   -2.1409   -1.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0789    0.0349   -2.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5435    1.9861   -0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5751   -0.9933    0.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5468   -2.7896    0.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1590   -1.9255    1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1304   -3.2248    1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4992    2.5375   -1.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2587    1.8513   -2.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0413    2.6210   -1.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2639    1.8398    1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3667    0.0041    1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6214    1.4860   -1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8448   -2.5206   -0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4321   -3.8675   -0.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7546   -4.4218    1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0396   -4.1639    1.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0463    0.4356    1.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4721   -0.8213    0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    0.8694    0.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 10 22  1  0
 22 23  1  0
 23 24  1  0
  5 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  2  0
 29 30  1  0
 30 31  1  0
 29  3  1  0
 24  6  1  0
 24  9  1  0
 18 11  1  0
 21 16  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  6 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 12 41  1  0
 15 42  1  0
 15 43  1  0
 15 44  1  0
 18 45  1  0
 20 46  1  0
 20 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 28 52  1  0
 28 53  1  0
 28 54  1  0
 31 55  1  0
 31 56  1  0
 31 57  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       3.081   2.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.314   3.622   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.468   5.162   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       5.856   5.470   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.626   4.238   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.701   3.005   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.856   1.463   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.622   0.693   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.236   1.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.849   0.385   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.461   0.847   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.461   2.080   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.849   1.618   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.849   0.077   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.461  -0.384   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.461  -1.617   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.849  -1.155   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       7.242   0.847   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.476   1.772   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.476  -1.309   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -7.242  -0.539   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -5.856  -1.155   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.622  -0.230   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.081  -0.847   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.927  -2.387   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.161  -3.312   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.701  -2.695   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -6.934  -3.620   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -6.779  -5.162   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.006  -4.853   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.619  -5.470   0.000  0.00  0.00           C+0
CONECT    1    2    9                                                       
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    2    5    7                                                  
CONECT    7    6    8   18                                                  
CONECT    8    7    9                                                       
CONECT    9    1    8   10                                                  
CONECT   10    9   11   17                                                  
CONECT   11   10   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   24                                                  
CONECT   15   11   14   16                                                  
CONECT   16   15   17                                                       
CONECT   17   10   16                                                       
CONECT   18    7   19                                                       
CONECT   19   18                                                            
CONECT   20   21                                                            
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   14   23   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   30                                                  
CONECT   27   22   26   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   26   31                                                       
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

COMPND    HMDB0038931
HETATM    1  C1  UNL     1       3.865   3.420   1.041  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.533   2.223   1.337  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.088   0.974   0.959  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.908   0.791   0.233  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.457  -0.451  -0.148  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.206  -0.612  -0.906  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.447  -1.675  -0.499  1.00  0.00           O  
HETATM    8  C6  UNL     1      -0.900  -1.351  -0.572  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.001   0.008  -1.207  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.912   0.962  -0.458  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.326   0.793  -0.664  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.037  -0.246  -0.129  1.00  0.00           C  
HETATM   13  C11 UNL     1      -5.416  -0.377  -0.357  1.00  0.00           C  
HETATM   14  O3  UNL     1      -6.127  -1.439   0.193  1.00  0.00           O  
HETATM   15  C12 UNL     1      -5.439  -2.386   0.986  1.00  0.00           C  
HETATM   16  C13 UNL     1      -6.080   0.536  -1.121  1.00  0.00           C  
HETATM   17  C14 UNL     1      -5.377   1.593  -1.670  1.00  0.00           C  
HETATM   18  C15 UNL     1      -4.031   1.708  -1.439  1.00  0.00           C  
HETATM   19  O4  UNL     1      -6.317   2.331  -2.379  1.00  0.00           O  
HETATM   20  C16 UNL     1      -7.627   1.906  -2.026  1.00  0.00           C  
HETATM   21  O5  UNL     1      -7.426   0.616  -1.482  1.00  0.00           O  
HETATM   22  O6  UNL     1      -1.444   0.744   0.842  1.00  0.00           O  
HETATM   23  C17 UNL     1      -0.054   0.830   0.744  1.00  0.00           C  
HETATM   24  C18 UNL     1       0.340   0.602  -0.688  1.00  0.00           C  
HETATM   25  C19 UNL     1       3.230  -1.561   0.218  1.00  0.00           C  
HETATM   26  C20 UNL     1       4.394  -1.395   0.933  1.00  0.00           C  
HETATM   27  O7  UNL     1       5.145  -2.486   1.288  1.00  0.00           O  
HETATM   28  C21 UNL     1       4.812  -3.811   0.970  1.00  0.00           C  
HETATM   29  C22 UNL     1       4.817  -0.137   1.299  1.00  0.00           C  
HETATM   30  O8  UNL     1       5.992  -0.009   2.017  1.00  0.00           O  
HETATM   31  C23 UNL     1       7.188   0.146   1.259  1.00  0.00           C  
HETATM   32  H1  UNL     1       4.428   4.266   1.455  1.00  0.00           H  
HETATM   33  H2  UNL     1       2.881   3.384   1.542  1.00  0.00           H  
HETATM   34  H3  UNL     1       3.694   3.516  -0.060  1.00  0.00           H  
HETATM   35  H4  UNL     1       2.326   1.673  -0.046  1.00  0.00           H  
HETATM   36  H5  UNL     1       1.409  -0.645  -2.008  1.00  0.00           H  
HETATM   37  H6  UNL     1      -1.238  -1.238   0.494  1.00  0.00           H  
HETATM   38  H7  UNL     1      -1.469  -2.141  -1.047  1.00  0.00           H  
HETATM   39  H8  UNL     1      -1.079   0.035  -2.282  1.00  0.00           H  
HETATM   40  H9  UNL     1      -1.543   1.986  -0.723  1.00  0.00           H  
HETATM   41  H10 UNL     1      -3.575  -0.993   0.480  1.00  0.00           H  
HETATM   42  H11 UNL     1      -4.547  -2.790   0.464  1.00  0.00           H  
HETATM   43  H12 UNL     1      -5.159  -1.926   1.941  1.00  0.00           H  
HETATM   44  H13 UNL     1      -6.130  -3.225   1.221  1.00  0.00           H  
HETATM   45  H14 UNL     1      -3.499   2.538  -1.874  1.00  0.00           H  
HETATM   46  H15 UNL     1      -8.259   1.851  -2.935  1.00  0.00           H  
HETATM   47  H16 UNL     1      -8.041   2.621  -1.278  1.00  0.00           H  
HETATM   48  H17 UNL     1       0.264   1.840   1.107  1.00  0.00           H  
HETATM   49  H18 UNL     1       0.367   0.004   1.350  1.00  0.00           H  
HETATM   50  H19 UNL     1       0.621   1.486  -1.251  1.00  0.00           H  
HETATM   51  H20 UNL     1       2.845  -2.521  -0.098  1.00  0.00           H  
HETATM   52  H21 UNL     1       4.432  -3.867  -0.079  1.00  0.00           H  
HETATM   53  H22 UNL     1       5.755  -4.422   1.046  1.00  0.00           H  
HETATM   54  H23 UNL     1       4.040  -4.164   1.660  1.00  0.00           H  
HETATM   55  H24 UNL     1       8.046   0.436   1.896  1.00  0.00           H  
HETATM   56  H25 UNL     1       7.472  -0.821   0.772  1.00  0.00           H  
HETATM   57  H26 UNL     1       7.053   0.869   0.432  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3
CONECT    3    4    4   29
CONECT    4    5   35
CONECT    5    6   25   25
CONECT    6    7   24   36
CONECT    7    8
CONECT    8    9   37   38
CONECT    9   10   24   39
CONECT   10   11   22   40
CONECT   11   12   12   18
CONECT   12   13   41
CONECT   13   14   16   16
CONECT   14   15
CONECT   15   42   43   44
CONECT   16   17   21
CONECT   17   18   18   19
CONECT   18   45
CONECT   19   20
CONECT   20   21   46   47
CONECT   22   23
CONECT   23   24   48   49
CONECT   24   50
CONECT   25   26   51
CONECT   26   27   29   29
CONECT   27   28
CONECT   28   52   53   54
CONECT   29   30
CONECT   30   31
CONECT   31   55   56   57
END

HMDB0038931
     RDKit          3D
Sesartemin
 57 61  0  0  0  0  0  0  0  0999 V2000
    3.8651    3.4198    1.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5329    2.2229    1.3366 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0884    0.9735    0.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9082    0.7914    0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4570   -0.4509   -0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2061   -0.6125   -0.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4469   -1.6753   -0.4991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9003   -1.3510   -0.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0007    0.0083   -1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9116    0.9617   -0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3258    0.7928   -0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0374   -0.2464   -0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4162   -0.3771   -0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1269   -1.4388    0.1931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4394   -2.3863    0.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0796    0.5363   -1.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3773    1.5934   -1.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0314    1.7077   -1.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3167    2.3311   -2.3791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6274    1.9057   -2.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4256    0.6162   -1.4822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4444    0.7444    0.8421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0536    0.8299    0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3396    0.6023   -0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2303   -1.5609    0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3938   -1.3954    0.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1452   -2.4859    1.2882 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8116   -3.8110    0.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8168   -0.1366    1.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9924   -0.0091    2.0171 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1878    0.1459    1.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4278    4.2661    1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8813    3.3843    1.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6939    3.5160   -0.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3259    1.6733   -0.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4091   -0.6448   -2.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2384   -1.2380    0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4693   -2.1409   -1.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0789    0.0349   -2.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5435    1.9861   -0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5751   -0.9933    0.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5468   -2.7896    0.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1590   -1.9255    1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1304   -3.2248    1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4992    2.5375   -1.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2587    1.8513   -2.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0413    2.6210   -1.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2639    1.8398    1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3667    0.0041    1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6214    1.4860   -1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8448   -2.5206   -0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4321   -3.8675   -0.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7546   -4.4218    1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0396   -4.1639    1.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0463    0.4356    1.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4721   -0.8213    0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    0.8694    0.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
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  5 25  2  0
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  1 32  1  0
  1 33  1  0
  1 34  1  0
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 31 55  1  0
 31 56  1  0
 31 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(+)-Sesartemin	HMDB
2-(3-Methoxy-4,5-methylenedioxyphenyl)-6-(3,4,5-trimethoxyphenyl)-3,7-dioxabicyclo[3.3.0]octane	HMDB
3,3',4',5'-Tetramethoxy-4,5-methylenedioxy-7,9',7',9-diepoxylignan	HMDB
4-Methoxy-6-[tetrahydro-4-(3,4,5-trimethoxyphenyl)-1H,3H-furo[3,4-c]furan-1-yl]-1,3-benzodioxole, 9ci	HMDB
Sesartemin-(+)	HMDB

Chemical Formula

C₂₃H₂₆O₈

Average Molecular Weight

430.4477

Monoisotopic Molecular Weight

430.162767808

IUPAC Name

4-methoxy-6-[4-(3,4,5-trimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxole

Traditional Name

4-methoxy-6-[4-(3,4,5-trimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxole

CAS Registry Number

77394-27-5

SMILES

COC1=C2OCOC2=CC(=C1)C1OCC2C1COC2C1=CC(OC)=C(OC)C(OC)=C1

InChI Identifier

InChI=1S/C23H26O8/c1-24-16-5-12(6-17(25-2)22(16)27-4)20-14-9-29-21(15(14)10-28-20)13-7-18(26-3)23-19(8-13)30-11-31-23/h5-8,14-15,20-21H,9-11H2,1-4H3

InChI Key

DHWUVPPRBIJJKS-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
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Furofuran
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Tetrahydrofuran
Acetal
Oxacycle
Organoheterocyclic compound
Dialkyl ether
Ether
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0038931)

Cellular substructure

Membrane (HMDB: HMDB0038931)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038931)

Source

Exogenous

Food

Food (HMDB: HMDB0038931)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Endogenous

Plant

Plant (HMDB: HMDB0038931)

Not Available

Nutrient (HMDB: HMDB0038931)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	115 - 116 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	5.6 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.014 g/L	ALOGPS
logP	2.57	ALOGPS
logP	2.19	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	73.84 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	109.83 m³·mol⁻¹	ChemAxon
Polarizability	45.62 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	202.422	31661259
DarkChem	[M-H]-	197.701	31661259
DeepCCS	[M+H]+	196.311	30932474
DeepCCS	[M-H]-	193.953	30932474
DeepCCS	[M-2H]-	227.697	30932474
DeepCCS	[M+Na]+	202.925	30932474
AllCCS	[M+H]+	202.8	32859911
AllCCS	[M+H-H2O]+	200.2	32859911
AllCCS	[M+NH4]+	205.2	32859911
AllCCS	[M+Na]+	205.9	32859911
AllCCS	[M-H]-	206.7	32859911
AllCCS	[M+Na-2H]-	207.2	32859911
AllCCS	[M+HCOO]-	208.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sesartemin	COC1=C2OCOC2=CC(=C1)C1OCC2C1COC2C1=CC(OC)=C(OC)C(OC)=C1	4771.5	Standard polar	33892256
Sesartemin	COC1=C2OCOC2=CC(=C1)C1OCC2C1COC2C1=CC(OC)=C(OC)C(OC)=C1	3304.0	Standard non polar	33892256
Sesartemin	COC1=C2OCOC2=CC(=C1)C1OCC2C1COC2C1=CC(OC)=C(OC)C(OC)=C1	3439.4	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 - Sesartemin GC-MS (Non-derivatized) - 70eV, Positive	splash10-001j-2891200000-e17860db719030249dbf	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesartemin 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 - Sesartemin 10V, Positive-QTOF	splash10-001i-0000900000-0204df042e905b5093b4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sesartemin 20V, Positive-QTOF	splash10-001i-0053900000-8cc1e8bc6bb17b0d876d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sesartemin 40V, Positive-QTOF	splash10-0gb9-2900000000-71ab41eb6f836cba813f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sesartemin 10V, Negative-QTOF	splash10-004i-0100900000-28e113a79b11468d6d74	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sesartemin 20V, Negative-QTOF	splash10-01u1-0026900000-f1ef98943c19c65a2506	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sesartemin 40V, Negative-QTOF	splash10-0a7j-4819000000-61356b47c77e525fab69	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sesartemin 10V, Positive-QTOF	splash10-001i-0000900000-65d020dc75e25b88ae49	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sesartemin 20V, Positive-QTOF	splash10-001i-0131900000-f8fd8d62284a7f237e72	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sesartemin 40V, Positive-QTOF	splash10-0uxr-0795800000-68d5720de136f79aceee	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sesartemin 10V, Negative-QTOF	splash10-004i-0000900000-609414267f5ae7afa00a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sesartemin 20V, Negative-QTOF	splash10-004j-0005900000-66998b89efe188191b94	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sesartemin 40V, Negative-QTOF	splash10-004v-0129500000-3647f5c6f8d3d25d5309	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3732009

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1872801

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Sesartemin (HMDB0038931)

MOL for HMDB0038931 (Sesartemin)

3D MOL for HMDB0038931 (Sesartemin)

3D SDF for HMDB0038931 (Sesartemin)

3D-SDF for HMDB0038931 (Sesartemin)

PDB for HMDB0038931 (Sesartemin)

3D PDB for HMDB0038931 (Sesartemin)

SMILES for HMDB0038931 (Sesartemin)

INCHI for HMDB0038931 (Sesartemin)

Structure for HMDB0038931 (Sesartemin)

3D Structure for HMDB0038931 (Sesartemin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra