Jump To Section:

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

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:03:36 UTC

Update Date

2022-03-07 02:54:02 UTC

HMDB ID

HMDB0034256

Secondary Accession Numbers

HMDB34256

Metabolite Identification

Common Name

(+)-Sesamin

Description

(+)-Sesamin, also known as fagarol or sezamin, 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. (+)-Sesamin is an extremely weak basic (essentially neutral) compound (based on its pKa). (+)-Sesamin is found, on average, in the highest concentration within sesames. (+)-Sesamin has also been detected, but not quantified in, several different foods, such as fats and oils, flaxseeds, ginkgo nuts, and ucuhuba. This could make (+)-sesamin a potential biomarker for the consumption of these foods.

Structure

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


  Mrv1652304212020202D          

 28 33  0  0  0  0            999 V2000
    1.7441   -1.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7441    1.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4586   -1.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4586    1.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4586    0.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4586   -0.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1364   -1.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1364    1.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4426   -0.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4426    0.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7441   -0.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7441    0.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2760   -0.3064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2760    0.3066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1731   -1.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1730    1.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1731   -0.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1730    0.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0297    0.0290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0296   -0.0289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9434    0.8495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9434   -0.8495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9577   -1.4633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9577    1.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9577   -0.1284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9577    0.1286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8280    0.9196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8280   -0.9196    0.0000 H   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  6  0  0  0
 19 13  1  0  0  0  0
 20 12  1  6  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
 14 27  1  6  0  0  0
 13 28  1  6  0  0  0
M  END

HMDB0034256
     RDKit          3D
(+)-Sesamin
 44 49  0  0  0  0  0  0  0  0999 V2000
   -2.9663   -0.9967   -1.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2618   -1.5202   -1.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2931   -0.8112   -0.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0450    0.4605   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7644    0.9534   -0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7078    0.2502   -0.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3816    0.9236   -0.7278 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2375    1.5013    0.5548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9033    0.4333    1.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2219   -0.2436    0.5937 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4224    0.6200    0.7500 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6995    0.0031    0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9503   -1.3308    0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995   -1.7961   -0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2370   -0.9440   -0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0113    0.4080   -0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7498    0.8620    0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1720    1.0785   -0.6128 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2374    0.1578   -0.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5639   -1.0776   -0.7106 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1937    1.6562   -0.1894 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9563    0.8850   -1.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2114    0.0145   -0.8287 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2386    0.9635    0.5107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2746    0.0455    0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6358   -1.0905   -0.3155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1716   -1.5641   -1.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4412   -2.5100   -1.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5508    1.9563    0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3669    1.7334   -1.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7348   -0.2508    1.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580    0.7914    2.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3241   -1.2849    0.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4738    0.9987    1.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1919   -2.0325    0.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4193   -2.8670   -0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6103    1.9342    0.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6162    0.2381    0.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0163    0.3405   -1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8150    0.2180   -1.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6542    1.5035   -2.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3182   -0.8838   -1.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9609    0.5260   -0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8121   -0.2526    1.1867 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  6
  9 31  1  0
  9 32  1  0
 10 33  1  1
 11 34  1  1
 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  6
 25 43  1  0
 25 44  1  0
M  END


  Mrv1652304212020202D          

 28 33  0  0  0  0            999 V2000
    1.7441   -1.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7441    1.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4586   -1.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4586    1.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4586    0.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4586   -0.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1364   -1.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1364    1.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4426   -0.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4426    0.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7441   -0.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7441    0.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2760   -0.3064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2760    0.3066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1731   -1.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1730    1.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1731   -0.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1730    0.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0297    0.0290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0296   -0.0289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9434    0.8495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9434   -0.8495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9577   -1.4633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9577    1.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9577   -0.1284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9577    0.1286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8280    0.9196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8280   -0.9196    0.0000 H   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  6  0  0  0
 19 13  1  0  0  0  0
 20 12  1  6  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
 14 27  1  6  0  0  0
 13 28  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0034256

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]12CO[C@H](C3=CC4=C(OCO4)C=C3)[C@@]1([H])CO[C@@H]2C1=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/t13-,14-,19+,20+/m0/s1

> <INCHI_KEY>
PEYUIKBAABKQKQ-AFHBHXEDSA-N

> <FORMULA>
C20H18O6

> <MOLECULAR_WEIGHT>
354.3533

> <EXACT_MASS>
354.110338308

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
36.740784967537024

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
2.446699657333334

> <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>
89.74580000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
asarinin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034256
     RDKit          3D
(+)-Sesamin
 44 49  0  0  0  0  0  0  0  0999 V2000
   -2.9663   -0.9967   -1.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2618   -1.5202   -1.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2931   -0.8112   -0.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0450    0.4605   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7644    0.9534   -0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7078    0.2502   -0.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3816    0.9236   -0.7278 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2375    1.5013    0.5548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9033    0.4333    1.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2219   -0.2436    0.5937 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4224    0.6200    0.7500 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6995    0.0031    0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9503   -1.3308    0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995   -1.7961   -0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2370   -0.9440   -0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0113    0.4080   -0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7498    0.8620    0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1720    1.0785   -0.6128 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2374    0.1578   -0.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5639   -1.0776   -0.7106 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1937    1.6562   -0.1894 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9563    0.8850   -1.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2114    0.0145   -0.8287 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2386    0.9635    0.5107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2746    0.0455    0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6358   -1.0905   -0.3155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1716   -1.5641   -1.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4412   -2.5100   -1.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5508    1.9563    0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3669    1.7334   -1.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7348   -0.2508    1.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580    0.7914    2.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3241   -1.2849    0.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4738    0.9987    1.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1919   -2.0325    0.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4193   -2.8670   -0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6103    1.9342    0.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6162    0.2381    0.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0163    0.3405   -1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8150    0.2180   -1.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6542    1.5035   -2.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3182   -0.8838   -1.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9609    0.5260   -0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8121   -0.2526    1.1867 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  6
  9 31  1  0
  9 32  1  0
 10 33  1  1
 11 34  1  1
 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  6
 25 43  1  0
 25 44  1  0
M  END

HEADER    PROTEIN                                 21-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-APR-20         0                                  
HETATM    1  C   UNK     0       3.256  -2.256   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.256   2.256   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.589  -3.026   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.589   3.026   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.589   0.054   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.589  -0.054   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.255  -1.906   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.255   1.906   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.293  -1.486   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.293   1.486   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.256  -0.716   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.256   0.716   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.515  -0.572   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.515   0.572   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.923  -2.256   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.923   2.256   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.923  -0.716   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.923   0.716   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.922   0.054   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.922  -0.054   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.761   1.586   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.761  -1.586   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       7.388  -2.731   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -7.388   2.732   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       7.388  -0.240   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -7.388   0.240   0.000  0.00  0.00           O+0
HETATM   27  H   UNK     0      -1.546   1.717   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.546  -1.717   0.000  0.00  0.00           H+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   28                                             
CONECT   14    8   13   20   27                                             
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                                                       
CONECT   27   14                                                            
CONECT   28   13                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   66    0
END

COMPND    HMDB0034256
HETATM    1  C1  UNL     1      -2.966  -0.997  -1.198  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.262  -1.520  -1.108  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.293  -0.811  -0.528  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.045   0.461  -0.017  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.764   0.953  -0.117  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.708   0.250  -0.701  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.382   0.924  -0.728  1.00  0.00           C  
HETATM    8  O1  UNL     1      -1.238   1.501   0.555  1.00  0.00           O  
HETATM    9  C8  UNL     1      -0.903   0.433   1.387  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.222  -0.244   0.594  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.422   0.620   0.750  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.699   0.003   0.388  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.950  -1.331   0.325  1.00  0.00           C  
HETATM   14  C13 UNL     1       4.200  -1.796  -0.029  1.00  0.00           C  
HETATM   15  C14 UNL     1       5.237  -0.944  -0.332  1.00  0.00           C  
HETATM   16  C15 UNL     1       5.011   0.408  -0.276  1.00  0.00           C  
HETATM   17  C16 UNL     1       3.750   0.862   0.082  1.00  0.00           C  
HETATM   18  O2  UNL     1       6.172   1.079  -0.613  1.00  0.00           O  
HETATM   19  C17 UNL     1       7.237   0.158  -0.482  1.00  0.00           C  
HETATM   20  O3  UNL     1       6.564  -1.078  -0.711  1.00  0.00           O  
HETATM   21  O4  UNL     1       1.194   1.656  -0.189  1.00  0.00           O  
HETATM   22  C18 UNL     1       0.956   0.885  -1.326  1.00  0.00           C  
HETATM   23  C19 UNL     1      -0.211   0.014  -0.829  1.00  0.00           C  
HETATM   24  O5  UNL     1      -6.239   0.964   0.511  1.00  0.00           O  
HETATM   25  C20 UNL     1      -7.275   0.046   0.252  1.00  0.00           C  
HETATM   26  O6  UNL     1      -6.636  -1.090  -0.315  1.00  0.00           O  
HETATM   27  H1  UNL     1      -2.172  -1.564  -1.656  1.00  0.00           H  
HETATM   28  H2  UNL     1      -4.441  -2.510  -1.509  1.00  0.00           H  
HETATM   29  H3  UNL     1      -3.551   1.956   0.281  1.00  0.00           H  
HETATM   30  H4  UNL     1      -1.367   1.733  -1.477  1.00  0.00           H  
HETATM   31  H5  UNL     1      -1.735  -0.251   1.570  1.00  0.00           H  
HETATM   32  H6  UNL     1      -0.458   0.791   2.317  1.00  0.00           H  
HETATM   33  H7  UNL     1       0.324  -1.285   0.862  1.00  0.00           H  
HETATM   34  H8  UNL     1       1.474   0.999   1.773  1.00  0.00           H  
HETATM   35  H9  UNL     1       2.192  -2.033   0.547  1.00  0.00           H  
HETATM   36  H10 UNL     1       4.419  -2.867  -0.085  1.00  0.00           H  
HETATM   37  H11 UNL     1       3.610   1.934   0.115  1.00  0.00           H  
HETATM   38  H12 UNL     1       7.616   0.238   0.553  1.00  0.00           H  
HETATM   39  H13 UNL     1       8.016   0.340  -1.250  1.00  0.00           H  
HETATM   40  H14 UNL     1       1.815   0.218  -1.560  1.00  0.00           H  
HETATM   41  H15 UNL     1       0.654   1.503  -2.175  1.00  0.00           H  
HETATM   42  H16 UNL     1      -0.318  -0.884  -1.425  1.00  0.00           H  
HETATM   43  H17 UNL     1      -7.961   0.526  -0.484  1.00  0.00           H  
HETATM   44  H18 UNL     1      -7.812  -0.253   1.187  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

HMDB0034256
     RDKit          3D
(+)-Sesamin
 44 49  0  0  0  0  0  0  0  0999 V2000
   -2.9663   -0.9967   -1.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2618   -1.5202   -1.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2931   -0.8112   -0.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0450    0.4605   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7644    0.9534   -0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7078    0.2502   -0.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3816    0.9236   -0.7278 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2375    1.5013    0.5548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9033    0.4333    1.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2219   -0.2436    0.5937 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4224    0.6200    0.7500 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6995    0.0031    0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9503   -1.3308    0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995   -1.7961   -0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2370   -0.9440   -0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0113    0.4080   -0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7498    0.8620    0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1720    1.0785   -0.6128 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2374    0.1578   -0.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5639   -1.0776   -0.7106 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1937    1.6562   -0.1894 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9563    0.8850   -1.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2114    0.0145   -0.8287 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2386    0.9635    0.5107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2746    0.0455    0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6358   -1.0905   -0.3155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1716   -1.5641   -1.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4412   -2.5100   -1.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5508    1.9563    0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3669    1.7334   -1.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7348   -0.2508    1.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580    0.7914    2.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3241   -1.2849    0.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4738    0.9987    1.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1919   -2.0325    0.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4193   -2.8670   -0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6103    1.9342    0.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6162    0.2381    0.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0163    0.3405   -1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8150    0.2180   -1.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6542    1.5035   -2.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3182   -0.8838   -1.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9609    0.5260   -0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8121   -0.2526    1.1867 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  6
  9 31  1  0
  9 32  1  0
 10 33  1  1
 11 34  1  1
 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  6
 25 43  1  0
 25 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Fagarol	ChEBI
Sezamin	ChEBI
Asarinin	MeSH
Epi-sesamin	MeSH
Episesamin	MeSH
Sesamin, (1R-(1alpha,3aalpha,4alpha,6aalpha))-isomer	MeSH
Sesamin, (1R-(1alpha,3aalpha,4beta,6aalpha))-isomer	MeSH
(+)-Sesamin	KEGG
Sesamin	HMDB
Tetrahydro-1,4-bis[3,4-(methylenedioxy)phenyl]-1H,3H-furo[3,4-c]furan	HMDB
delta-Sesamin	HMDB
δ-Sesamin	HMDB

Chemical Formula

C₂₀H₁₈O₆

Average Molecular Weight

354.3533

Monoisotopic Molecular Weight

354.110338308

IUPAC Name

5-[(1S,3aR,4S,6aR)-4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxole

Traditional Name

asarinin

CAS Registry Number

607-80-7

SMILES

[H][C@]12CO[C@H](C3=CC4=C(OCO4)C=C3)[C@@]1([H])CO[C@@H]2C1=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/t13-,14-,19+,20+/m0/s1

InChI Key

PEYUIKBAABKQKQ-AFHBHXEDSA-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

benzodioxoles (CHEBI:66470 )
lignan (CHEBI:66470 )
Phenylpropanoids (C10882 )
Lignans (C10882 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0034256)
Cytoplasm (HMDB: HMDB0034256)

Source

Exogenous

Exogenous (HMDB: HMDB0034256)

Food

Herb and spice

Oilseed crop

Flaxseed (FooDB: FOOD00101)
Sesame (FooDB: FOOD00170)
Ucuhuba (FooDB: FOOD00777)

Other seed

Ginkgo nuts (FooDB: FOOD00367)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	123 - 124 °C	Not Available
Boiling Point	504.00 to 505.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	6.56 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	4.064 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.022 g/L	ALOGPS
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	36.74 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
DeepCCS	[M-2H]-	214.771	30932474
DeepCCS	[M+Na]+	190.824	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 Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	6.02 minutes	32390414
Predicted by Siyang on May 30, 2022	15.8746 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.42 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	28.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2664.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	431.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	210.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	217.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	148.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	628.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	755.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	138.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1397.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	524.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1697.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	511.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	414.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	404.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	412.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	16.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(+)-Sesamin	[H][C@]12CO[C@H](C3=CC4=C(OCO4)C=C3)[C@@]1([H])CO[C@@H]2C1=CC2=C(OCO2)C=C1	4269.6	Standard polar	33892256
(+)-Sesamin	[H][C@]12CO[C@H](C3=CC4=C(OCO4)C=C3)[C@@]1([H])CO[C@@H]2C1=CC2=C(OCO2)C=C1	2737.9	Standard non polar	33892256
(+)-Sesamin	[H][C@]12CO[C@H](C3=CC4=C(OCO4)C=C3)[C@@]1([H])CO[C@@H]2C1=CC2=C(OCO2)C=C1	3183.1	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 - (+)-Sesamin 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 - (+)-Sesamin 10V, Positive-QTOF	splash10-0a4i-0009000000-52b92cdf3788c927f1b3	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Sesamin 20V, Positive-QTOF	splash10-0a4i-0039000000-ae77698e6d7ea0ef074b	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Sesamin 40V, Positive-QTOF	splash10-0zfr-9801000000-2a9f47a5ff4cf46cac04	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Sesamin 10V, Negative-QTOF	splash10-0udi-0009000000-5be3689ac3456a0a0cfb	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Sesamin 20V, Negative-QTOF	splash10-0udi-0109000000-18c3d654fd7dc42a2174	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Sesamin 40V, Negative-QTOF	splash10-00fs-2941000000-3b70d667ff16839a0be8	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Sesamin 10V, Negative-QTOF	splash10-0udi-0009000000-b3503695056246b53ddc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Sesamin 20V, Negative-QTOF	splash10-0udi-0009000000-edf493bf874ae0340bd8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Sesamin 40V, Negative-QTOF	splash10-0udi-0009000000-4c3e7757c2f1f0581e89	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Sesamin 10V, Positive-QTOF	splash10-0a4i-0019000000-fa3b01674301465ca2f4	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Sesamin 20V, Positive-QTOF	splash10-0a4i-0059000000-cc75c304155c2d41175b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Sesamin 40V, Positive-QTOF	splash10-002r-0859000000-8fd217f0153f310e6619	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

BiGG ID

Not Available

Wikipedia Link

Sesamin

METLIN ID

Not Available

PubChem Compound

72307

PDB ID

Not Available

ChEBI ID

66470

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1538831

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 (+)-Sesamin (HMDB0034256)

MOL for HMDB0034256 ((+)-Sesamin)

3D MOL for HMDB0034256 ((+)-Sesamin)

3D SDF for HMDB0034256 ((+)-Sesamin)

3D-SDF for HMDB0034256 ((+)-Sesamin)

PDB for HMDB0034256 ((+)-Sesamin)

3D PDB for HMDB0034256 ((+)-Sesamin)

SMILES for HMDB0034256 ((+)-Sesamin)

INCHI for HMDB0034256 ((+)-Sesamin)

Structure for HMDB0034256 ((+)-Sesamin)

3D Structure for HMDB0034256 ((+)-Sesamin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra