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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:06:24 UTC

Update Date

2022-03-07 02:56:16 UTC

HMDB ID

HMDB0039601

Secondary Accession Numbers

HMDB39601

Metabolite Identification

Common Name

Americanin D

Description

Americanin D belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Americanin D has been detected, but not quantified in, fruits and green vegetables. This could make americanin D a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Americanin D.

Structure

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

HMDB0039601
     RDKit          3D
Americanin D
 40 42  0  0  0  0  0  0  0  0999 V2000
    5.3016   -1.5417    1.3063 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1180   -0.7270    0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248    0.3374   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7221    0.6403   -0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4701   -0.0251   -0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2585   -1.3696   -0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9920   -1.8960   -0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8357   -3.2788   -0.0784 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8748   -1.1012   -0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0535    0.2582   -0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2990    0.7823   -0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3151    0.8521   -0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4597    1.9405   -1.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4730    2.9657   -0.9848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2008   -0.2754   -0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5399   -0.2438    0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7868   -0.4085    1.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0735   -0.3686    1.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1662   -0.1643    1.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4722   -0.1243    1.6628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9268    0.0011   -0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0404    0.2072   -1.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6434   -0.0387   -0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4781   -1.3874    0.0943 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1735   -0.8250    1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7378    0.9973   -0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7438    1.5325   -1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0740   -2.0873   -0.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9273   -3.6911    0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4661    1.8428   -0.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4337    1.2173    0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2266    1.4601   -2.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5047    2.3432   -1.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3636    3.4228   -0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2666   -0.3554   -1.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9374   -0.5688    2.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2719   -0.4975    3.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6295   -0.2476    2.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8640    0.3286   -1.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4717    0.0938   -1.7538 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
  7  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 15 24  1  0
 11  5  1  0
 23 16  1  0
 24  9  1  0
  2 25  1  0
  3 26  1  0
  4 27  1  0
  6 28  1  0
  8 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 17 36  1  0
 18 37  1  0
 20 38  1  0
 22 39  1  0
 23 40  1  0
M  END


  Mrv0541 05061311162D          

 24 26  0  0  0  0            999 V2000
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    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
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    0.0000 C   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
   -1.4534    1.5229    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
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.8085    0.0000 C   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
   -0.6284    1.5229    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
    4.2135    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054   -0.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    0.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   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
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  5  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  3  1  0  0  0  0
 11  8  2  0  0  0  0
 12  6  1  0  0  0  0
 13  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14  4  1  0  0  0  0
 15  8  1  0  0  0  0
 15 14  2  0  0  0  0
 16  7  2  0  0  0  0
 17 11  1  0  0  0  0
 17 13  1  0  0  0  0
 18 12  2  0  0  0  0
 18 16  1  0  0  0  0
 19  5  2  0  0  0  0
 20  9  1  0  0  0  0
 21 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 24 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039601

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1C(OC2=C1C=C(\C=C/C=O)C=C2O)C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H16O6/c19-5-1-2-10-6-12-13(9-20)17(24-18(12)16(23)7-10)11-3-4-14(21)15(22)8-11/h1-8,13,17,20-23H,9H2/b2-1-

> <INCHI_KEY>
CGSLPFBMGQUTKF-UPHRSURJSA-N

> <FORMULA>
C18H16O6

> <MOLECULAR_WEIGHT>
328.316

> <EXACT_MASS>
328.094688244

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
33.13412963038422

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
1.7030824073333326

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.87860931114183

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.106623433522776

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7148798931788427

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
88.4343

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039601
     RDKit          3D
Americanin D
 40 42  0  0  0  0  0  0  0  0999 V2000
    5.3016   -1.5417    1.3063 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1180   -0.7270    0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248    0.3374   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7221    0.6403   -0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4701   -0.0251   -0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2585   -1.3696   -0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9920   -1.8960   -0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8357   -3.2788   -0.0784 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8748   -1.1012   -0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0535    0.2582   -0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2990    0.7823   -0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3151    0.8521   -0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4597    1.9405   -1.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4730    2.9657   -0.9848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2008   -0.2754   -0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5399   -0.2438    0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7868   -0.4085    1.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0735   -0.3686    1.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1662   -0.1643    1.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4722   -0.1243    1.6628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9268    0.0011   -0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0404    0.2072   -1.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6434   -0.0387   -0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4781   -1.3874    0.0943 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1735   -0.8250    1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7378    0.9973   -0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7438    1.5325   -1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0740   -2.0873   -0.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9273   -3.6911    0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4661    1.8428   -0.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4337    1.2173    0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2266    1.4601   -2.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5047    2.3432   -1.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3636    3.4228   -0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2666   -0.3554   -1.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9374   -0.5688    2.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2719   -0.4975    3.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6295   -0.2476    2.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8640    0.3286   -1.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4717    0.0938   -1.7538 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
  7  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 15 24  1  0
 11  5  1  0
 23 16  1  0
 24  9  1  0
  2 25  1  0
  3 26  1  0
  4 27  1  0
  6 28  1  0
  8 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 17 36  1  0
 18 37  1  0
 20 38  1  0
 22 39  1  0
 23 40  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       6.531   2.073   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.483   4.176   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.023   4.176   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.531   3.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.483   1.509   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.744   0.132   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.713   2.843   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.268   1.597   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.793   2.843   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.023   1.509   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.865   4.383   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -2.250  -0.188   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -7.333   2.843   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -5.793   0.175   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.530   5.923   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -0.268   4.089   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1   10                                                       
CONECT    3    4   11                                                       
CONECT    4    3   14                                                       
CONECT    5    1   19                                                       
CONECT    6   10   12                                                       
CONECT    7   10   16                                                       
CONECT    8   11   15                                                       
CONECT    9   13   20                                                       
CONECT   10    2    6    7                                                  
CONECT   11    3    8   17                                                  
CONECT   12    6   13   18                                                  
CONECT   13    9   12   17                                                  
CONECT   14    4   15   21                                                  
CONECT   15    8   14   22                                                  
CONECT   16    7   18   23                                                  
CONECT   17   11   13   24                                                  
CONECT   18   12   16   24                                                  
CONECT   19    5                                                            
CONECT   20    9                                                            
CONECT   21   14                                                            
CONECT   22   15                                                            
CONECT   23   16                                                            
CONECT   24   17   18                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0039601
HETATM    1  O1  UNL     1       5.302  -1.542   1.306  1.00  0.00           O  
HETATM    2  C1  UNL     1       6.118  -0.727   0.858  1.00  0.00           C  
HETATM    3  C2  UNL     1       5.825   0.337  -0.060  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.722   0.640  -0.641  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.470  -0.025  -0.544  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.259  -1.370  -0.417  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.992  -1.896  -0.204  1.00  0.00           C  
HETATM    8  O2  UNL     1       1.836  -3.279  -0.078  1.00  0.00           O  
HETATM    9  C7  UNL     1       0.875  -1.101  -0.112  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.054   0.258  -0.239  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.299   0.782  -0.447  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.315   0.852  -0.094  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.460   1.940  -1.121  1.00  0.00           C  
HETATM   14  O3  UNL     1       0.473   2.966  -0.985  1.00  0.00           O  
HETATM   15  C12 UNL     1      -1.201  -0.275  -0.460  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.540  -0.244   0.128  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.787  -0.409   1.475  1.00  0.00           C  
HETATM   18  C15 UNL     1      -4.073  -0.369   1.971  1.00  0.00           C  
HETATM   19  C16 UNL     1      -5.166  -0.164   1.155  1.00  0.00           C  
HETATM   20  O4  UNL     1      -6.472  -0.124   1.663  1.00  0.00           O  
HETATM   21  C17 UNL     1      -4.927   0.001  -0.192  1.00  0.00           C  
HETATM   22  O5  UNL     1      -6.040   0.207  -1.008  1.00  0.00           O  
HETATM   23  C18 UNL     1      -3.643  -0.039  -0.687  1.00  0.00           C  
HETATM   24  O6  UNL     1      -0.478  -1.387   0.094  1.00  0.00           O  
HETATM   25  H1  UNL     1       7.174  -0.825   1.193  1.00  0.00           H  
HETATM   26  H2  UNL     1       6.738   0.997  -0.285  1.00  0.00           H  
HETATM   27  H3  UNL     1       4.744   1.532  -1.303  1.00  0.00           H  
HETATM   28  H4  UNL     1       4.074  -2.087  -0.562  1.00  0.00           H  
HETATM   29  H5  UNL     1       0.927  -3.691   0.077  1.00  0.00           H  
HETATM   30  H6  UNL     1       2.466   1.843  -0.551  1.00  0.00           H  
HETATM   31  H7  UNL     1      -0.434   1.217   0.943  1.00  0.00           H  
HETATM   32  H8  UNL     1      -0.227   1.460  -2.116  1.00  0.00           H  
HETATM   33  H9  UNL     1      -1.505   2.343  -1.144  1.00  0.00           H  
HETATM   34  H10 UNL     1       0.364   3.423  -0.107  1.00  0.00           H  
HETATM   35  H11 UNL     1      -1.267  -0.355  -1.556  1.00  0.00           H  
HETATM   36  H12 UNL     1      -1.937  -0.569   2.120  1.00  0.00           H  
HETATM   37  H13 UNL     1      -4.272  -0.497   3.028  1.00  0.00           H  
HETATM   38  H14 UNL     1      -6.629  -0.248   2.654  1.00  0.00           H  
HETATM   39  H15 UNL     1      -5.864   0.329  -1.998  1.00  0.00           H  
HETATM   40  H16 UNL     1      -3.472   0.094  -1.754  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   25
CONECT    3    4    4   26
CONECT    4    5   27
CONECT    5    6    6   11
CONECT    6    7   28
CONECT    7    8    9    9
CONECT    8   29
CONECT    9   10   24
CONECT   10   11   11   12
CONECT   11   30
CONECT   12   13   15   31
CONECT   13   14   32   33
CONECT   14   34
CONECT   15   16   24   35
CONECT   16   17   17   23
CONECT   17   18   36
CONECT   18   19   19   37
CONECT   19   20   21
CONECT   20   38
CONECT   21   22   23   23
CONECT   22   39
CONECT   23   40
END

HMDB0039601
     RDKit          3D
Americanin D
 40 42  0  0  0  0  0  0  0  0999 V2000
    5.3016   -1.5417    1.3063 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1180   -0.7270    0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248    0.3374   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7221    0.6403   -0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4701   -0.0251   -0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2585   -1.3696   -0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9920   -1.8960   -0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8357   -3.2788   -0.0784 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8748   -1.1012   -0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0535    0.2582   -0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2990    0.7823   -0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3151    0.8521   -0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4597    1.9405   -1.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4730    2.9657   -0.9848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2008   -0.2754   -0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5399   -0.2438    0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7868   -0.4085    1.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0735   -0.3686    1.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1662   -0.1643    1.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4722   -0.1243    1.6628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9268    0.0011   -0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0404    0.2072   -1.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6434   -0.0387   -0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4781   -1.3874    0.0943 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1735   -0.8250    1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7378    0.9973   -0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7438    1.5325   -1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0740   -2.0873   -0.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9273   -3.6911    0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4661    1.8428   -0.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4337    1.2173    0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2266    1.4601   -2.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5047    2.3432   -1.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3636    3.4228   -0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2666   -0.3554   -1.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9374   -0.5688    2.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2719   -0.4975    3.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6295   -0.2476    2.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8640    0.3286   -1.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4717    0.0938   -1.7538 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
  7  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 15 24  1  0
 11  5  1  0
 23 16  1  0
 24  9  1  0
  2 25  1  0
  3 26  1  0
  4 27  1  0
  6 28  1  0
  8 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 17 36  1  0
 18 37  1  0
 20 38  1  0
 22 39  1  0
 23 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₈H₁₆O₆

Average Molecular Weight

328.316

Monoisotopic Molecular Weight

328.094688244

IUPAC Name

(2Z)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal

Traditional Name

(2Z)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal

CAS Registry Number

77053-45-3

SMILES

OCC1C(OC2=C1C=C(\C=C/C=O)C=C2O)C1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C18H16O6/c19-5-1-2-10-6-12-13(9-20)17(24-18(12)16(23)7-10)11-3-4-14(21)15(22)8-11/h1-8,13,17,20-23H,9H2/b2-1-

InChI Key

CGSLPFBMGQUTKF-UPHRSURJSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
Neolignan skeleton
Benzofuran
Coumaran
Catechol
Styrene
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Alpha,beta-unsaturated aldehyde
Enal
Ether
Organoheterocyclic compound
Oxacycle
Organic oxide
Primary alcohol
Organooxygen compound
Organic oxygen compound
Alcohol
Carbonyl group
Aldehyde
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	197 - 200 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	5597 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	0.045 g/L	ALOGPS
logP	2.16	ALOGPS
logP	1.7	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	9.11	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	88.43 m³·mol⁻¹	ChemAxon
Polarizability	33.13 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	180.223	30932474
DeepCCS	[M-H]-	177.831	30932474
DeepCCS	[M-2H]-	212.157	30932474
DeepCCS	[M+Na]+	187.606	30932474
AllCCS	[M+H]+	178.0	32859911
AllCCS	[M+H-H2O]+	174.7	32859911
AllCCS	[M+NH4]+	181.1	32859911
AllCCS	[M+Na]+	182.0	32859911
AllCCS	[M-H]-	178.2	32859911
AllCCS	[M+Na-2H]-	177.9	32859911
AllCCS	[M+HCOO]-	177.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Americanin D	OCC1C(OC2=C1C=C(\C=C/C=O)C=C2O)C1=CC(O)=C(O)C=C1	4461.8	Standard polar	33892256
Americanin D	OCC1C(OC2=C1C=C(\C=C/C=O)C=C2O)C1=CC(O)=C(O)C=C1	3141.7	Standard non polar	33892256
Americanin D	OCC1C(OC2=C1C=C(\C=C/C=O)C=C2O)C1=CC(O)=C(O)C=C1	3454.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Americanin D,1TMS,isomer #1	C[Si](C)(C)OCC1C2=CC(/C=C\C=O)=CC(O)=C2OC1C1=CC=C(O)C(O)=C1	3372.8	Semi standard non polar	33892256
Americanin D,1TMS,isomer #2	C[Si](C)(C)OC1=CC(/C=C\C=O)=CC2=C1OC(C1=CC=C(O)C(O)=C1)C2CO	3344.9	Semi standard non polar	33892256
Americanin D,1TMS,isomer #3	C[Si](C)(C)OC1=CC(C2OC3=C(O)C=C(/C=C\C=O)C=C3C2CO)=CC=C1O	3310.9	Semi standard non polar	33892256
Americanin D,1TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C2OC3=C(O)C=C(/C=C\C=O)C=C3C2CO)C=C1O	3343.2	Semi standard non polar	33892256
Americanin D,2TMS,isomer #1	C[Si](C)(C)OCC1C2=CC(/C=C\C=O)=CC(O[Si](C)(C)C)=C2OC1C1=CC=C(O)C(O)=C1	3288.4	Semi standard non polar	33892256
Americanin D,2TMS,isomer #2	C[Si](C)(C)OCC1C2=CC(/C=C\C=O)=CC(O)=C2OC1C1=CC=C(O[Si](C)(C)C)C(O)=C1	3322.1	Semi standard non polar	33892256
Americanin D,2TMS,isomer #3	C[Si](C)(C)OCC1C2=CC(/C=C\C=O)=CC(O)=C2OC1C1=CC=C(O)C(O[Si](C)(C)C)=C1	3311.0	Semi standard non polar	33892256
Americanin D,2TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C2OC3=C(O[Si](C)(C)C)C=C(/C=C\C=O)C=C3C2CO)C=C1O	3314.5	Semi standard non polar	33892256
Americanin D,2TMS,isomer #5	C[Si](C)(C)OC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(/C=C\C=O)C=C3C2CO)=CC=C1O	3297.4	Semi standard non polar	33892256
Americanin D,2TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C2OC3=C(O)C=C(/C=C\C=O)C=C3C2CO)C=C1O[Si](C)(C)C	3312.9	Semi standard non polar	33892256
Americanin D,3TMS,isomer #1	C[Si](C)(C)OCC1C2=CC(/C=C\C=O)=CC(O[Si](C)(C)C)=C2OC1C1=CC=C(O[Si](C)(C)C)C(O)=C1	3285.5	Semi standard non polar	33892256
Americanin D,3TMS,isomer #2	C[Si](C)(C)OCC1C2=CC(/C=C\C=O)=CC(O[Si](C)(C)C)=C2OC1C1=CC=C(O)C(O[Si](C)(C)C)=C1	3293.2	Semi standard non polar	33892256
Americanin D,3TMS,isomer #3	C[Si](C)(C)OCC1C2=CC(/C=C\C=O)=CC(O)=C2OC1C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3289.2	Semi standard non polar	33892256
Americanin D,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C2OC3=C(O[Si](C)(C)C)C=C(/C=C\C=O)C=C3C2CO)C=C1O[Si](C)(C)C	3299.1	Semi standard non polar	33892256
Americanin D,4TMS,isomer #1	C[Si](C)(C)OCC1C2=CC(/C=C\C=O)=CC(O[Si](C)(C)C)=C2OC1C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3294.3	Semi standard non polar	33892256
Americanin D,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1C2=CC(/C=C\C=O)=CC(O)=C2OC1C1=CC=C(O)C(O)=C1	3654.7	Semi standard non polar	33892256
Americanin D,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C=O)=CC2=C1OC(C1=CC=C(O)C(O)=C1)C2CO	3614.5	Semi standard non polar	33892256
Americanin D,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=C(O)C=C(/C=C\C=O)C=C3C2CO)=CC=C1O	3598.8	Semi standard non polar	33892256
Americanin D,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=C(O)C=C(/C=C\C=O)C=C3C2CO)C=C1O	3638.5	Semi standard non polar	33892256
Americanin D,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1C2=CC(/C=C\C=O)=CC(O[Si](C)(C)C(C)(C)C)=C2OC1C1=CC=C(O)C(O)=C1	3832.4	Semi standard non polar	33892256
Americanin D,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1C2=CC(/C=C\C=O)=CC(O)=C2OC1C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	3868.0	Semi standard non polar	33892256
Americanin D,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1C2=CC(/C=C\C=O)=CC(O)=C2OC1C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	3834.9	Semi standard non polar	33892256
Americanin D,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=C(/C=C\C=O)C=C3C2CO)C=C1O	3825.9	Semi standard non polar	33892256
Americanin D,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=C(/C=C\C=O)C=C3C2CO)=CC=C1O	3791.9	Semi standard non polar	33892256
Americanin D,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=C(O)C=C(/C=C\C=O)C=C3C2CO)C=C1O[Si](C)(C)C(C)(C)C	3804.0	Semi standard non polar	33892256
Americanin D,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1C2=CC(/C=C\C=O)=CC(O[Si](C)(C)C(C)(C)C)=C2OC1C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	4021.8	Semi standard non polar	33892256
Americanin D,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1C2=CC(/C=C\C=O)=CC(O[Si](C)(C)C(C)(C)C)=C2OC1C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	3998.9	Semi standard non polar	33892256
Americanin D,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1C2=CC(/C=C\C=O)=CC(O)=C2OC1C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	3997.9	Semi standard non polar	33892256
Americanin D,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=C(/C=C\C=O)C=C3C2CO)C=C1O[Si](C)(C)C(C)(C)C	3972.4	Semi standard non polar	33892256
Americanin D,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1C2=CC(/C=C\C=O)=CC(O[Si](C)(C)C(C)(C)C)=C2OC1C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	4132.1	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 - Americanin D GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-0294000000-650ee3755b4a06d2aab6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Americanin D GC-MS (4 TMS) - 70eV, Positive	splash10-0udi-3000049000-a3acdaff9a42f3e00d24	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Americanin D 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 - Americanin D 10V, Positive-QTOF	splash10-03fr-0139000000-9368f4b4ae7b232e0c32	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Americanin D 20V, Positive-QTOF	splash10-03di-1497000000-a456b8045ef6cd9097ba	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Americanin D 40V, Positive-QTOF	splash10-0abi-2900000000-e211169cb17748e83004	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Americanin D 10V, Negative-QTOF	splash10-004i-0019000000-84d1725590278984a15c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Americanin D 20V, Negative-QTOF	splash10-056s-0297000000-1a7ef2686ce1bc28a5b8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Americanin D 40V, Negative-QTOF	splash10-0a4j-2930000000-a31b41d5a43d9b7196b9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Americanin D 10V, Positive-QTOF	splash10-004i-0009000000-04e51711b22ceab4cf00	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Americanin D 20V, Positive-QTOF	splash10-01si-0096000000-8c55c95074f6e6d47515	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Americanin D 40V, Positive-QTOF	splash10-00ys-0891000000-fefbe616a5a39d72b92c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Americanin D 10V, Negative-QTOF	splash10-004i-0029000000-70202eb9cae4a1595eaa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Americanin D 20V, Negative-QTOF	splash10-014i-0090000000-9cff30d77b827cb70fbb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Americanin D 40V, Negative-QTOF	splash10-014r-1790000000-829365f10d3f5936de82	2021-09-22	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

FDB019227

KNApSAcK ID

C00054466

Chemspider ID

35014831

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752686

PDB ID

Not Available

ChEBI ID

174402

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1878701

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 Americanin D (HMDB0039601)

MOL for HMDB0039601 (Americanin D)

3D MOL for HMDB0039601 (Americanin D)

3D SDF for HMDB0039601 (Americanin D)

3D-SDF for HMDB0039601 (Americanin D)

PDB for HMDB0039601 (Americanin D)

3D PDB for HMDB0039601 (Americanin D)

SMILES for HMDB0039601 (Americanin D)

INCHI for HMDB0039601 (Americanin D)

Structure for HMDB0039601 (Americanin D)

3D Structure for HMDB0039601 (Americanin D)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra