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Showing metabocard for aschantin (HMDB0341133)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2022-09-09 19:15:20 UTC
Update Date2022-09-22 18:35:02 UTC
HMDB IDHMDB0341133
Secondary Accession NumbersNone
Metabolite Identification
Common Nameaschantin
Descriptionaschantin 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 a significant number of articles have been published on aschantin.
Structure
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MOLSDFPDBSMILESInChI

MOL for HMDB0341133 (aschantin)


  Mrv1652309092221532D          

 33 37  0  0  1  0            999 V2000
    2.9862    1.6466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5382    1.0335    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9507    1.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7577    1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8439    0.7560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8007   -0.0679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    0.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2729    0.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9873    0.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7018    0.7560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4163    0.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9873   -0.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7018   -0.8940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7018   -1.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2729   -0.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2729   -1.7190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584   -2.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584   -0.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0902    0.4204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2698    0.3342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777   -0.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8708   -0.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0926    0.2486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  6  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
  7 18  1  0  0  0  0
  5 19  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  6  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  2  0  0  0  0
 25 33  1  0  0  0  0
M  END
Download

3D MOL for HMDB0341133 (aschantin)

Download
3D SDF for HMDB0341133 (aschantin)

  Mrv1652309092221532D          

 33 37  0  0  1  0            999 V2000
    2.9862    1.6466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5382    1.0335    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9507    1.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7577    1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8439    0.7560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8007   -0.0679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    0.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2729    0.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9873    0.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7018    0.7560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4163    0.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9873   -0.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7018   -0.8940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7018   -1.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2729   -0.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2729   -1.7190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584   -2.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584   -0.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0902    0.4204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2698    0.3342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777   -0.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8708   -0.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0926    0.2486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  6  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
  7 18  1  0  0  0  0
  5 19  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  6  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  2  0  0  0  0
 25 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0341133

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]12CO[C@]([H])(C3=CC(OC)=C(OC)C(OC)=C3)[C@@]1([H])CO[C@]2([H])C1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24O7/c1-23-18-7-13(8-19(24-2)22(18)25-3)21-15-10-26-20(14(15)9-27-21)12-4-5-16-17(6-12)29-11-28-16/h4-8,14-15,20-21H,9-11H2,1-3H3/t14-,15-,20+,21+/m0/s1

> <INCHI_KEY>
ONDWGDNAFRAXCN-VUEDXXQZSA-N

> <FORMULA>
C22H24O7

> <MOLECULAR_WEIGHT>
400.427

> <EXACT_MASS>
400.152203113

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
42.07346191389273

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
2.350452392666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7316981743854902

> <JCHEM_POLAR_SURFACE_AREA>
64.61000000000001

> <JCHEM_REFRACTIVITY>
103.36850000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for HMDB0341133 (aschantin)
Download
PDB for HMDB0341133 (aschantin)
HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  H   UNK     0       5.574   3.074   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       6.605   1.929   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.375   3.263   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       8.881   2.943   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       9.042   1.411   0.000  0.00  0.00           C+0
HETATM    6  H   UNK     0       8.961  -0.127   0.000  0.00  0.00           H+0
HETATM    7  C   UNK     0      10.376   0.641   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.709   1.411   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.043   0.641   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      14.377   1.411   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      15.710   0.641   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.043  -0.899   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      14.377  -1.669   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      14.377  -3.209   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.709  -1.669   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      11.709  -3.209   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      10.376  -3.979   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.376  -0.899   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.635   0.785   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0       6.104   0.624   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0       6.865  -0.549   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.359  -0.229   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM   24  H   UNK     0       3.906   0.464   0.000  0.00  0.00           H+0
HETATM   25  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.268   4.089   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.268   1.597   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   19   23                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7   19                                             
CONECT    6    5                                                            
CONECT    7    5    8   18                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15    7                                                       
CONECT   19    5    2   20   21                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22    2   24   25                                             
CONECT   24   23                                                            
CONECT   25   23   26   33                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   31                                                  
CONECT   28   27   29   32                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   27                                                       
CONECT   32   28   33                                                       
CONECT   33   32   25                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

Download
3D PDB for HMDB0341133 (aschantin)
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SMILES for HMDB0341133 (aschantin)
[H][C@]12CO[C@]([H])(C3=CC(OC)=C(OC)C(OC)=C3)[C@@]1([H])CO[C@]2([H])C1=CC2=C(OCO2)C=C1
Download
INCHI for HMDB0341133 (aschantin)
InChI=1S/C22H24O7/c1-23-18-7-13(8-19(24-2)22(18)25-3)21-15-10-26-20(14(15)9-27-21)12-4-5-16-17(6-12)29-11-28-16/h4-8,14-15,20-21H,9-11H2,1-3H3/t14-,15-,20+,21+/m0/s1
Download
View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC22H24O7
Average Molecular Weight400.427
Monoisotopic Molecular Weight400.152203113
IUPAC Name5-[(1S,3aR,4S,6aR)-4-(3,4,5-trimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxole
Traditional Name5-[(1S,3aR,4S,6aR)-4-(3,4,5-trimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxole
CAS Registry NumberNot Available
SMILES
[H][C@]12CO[C@]([H])(C3=CC(OC)=C(OC)C(OC)=C3)[C@@]1([H])CO[C@]2([H])C1=CC2=C(OCO2)C=C1
InChI Identifier
InChI=1S/C22H24O7/c1-23-18-7-13(8-19(24-2)22(18)25-3)21-15-10-26-20(14(15)9-27-21)12-4-5-16-17(6-12)29-11-28-16/h4-8,14-15,20-21H,9-11H2,1-3H3/t14-,15-,20+,21+/m0/s1
InChI KeyONDWGDNAFRAXCN-VUEDXXQZSA-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.
KingdomOrganic compounds  
Super ClassLignans, neolignans and related compounds  
ClassFuranoid lignans  
Sub ClassNot Available
Direct ParentFuranoid 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 FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.35ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area64.61 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity103.37 m³·mol⁻¹ChemAxon
Polarizability42.07 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties
Predicted Kovats Retention Indices
Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
    • 

  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal  details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal  details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDC00029744  
Chemspider ID109346  
KEGG Compound IDC17845  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound122643  
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Neto FC, Raftery D: Expanding Urinary Metabolite Annotation through Integrated Mass Spectral Similarity Networking. Anal Chem. 2021 Sep 7;93(35):12001-12010. doi: 10.1021/acs.analchem.1c02041. Epub 2021 Aug 26. [PubMed:34436864  ]