NP-MRD: Showing NP-Card for amentadione-1'-methyl ether (NP0043331)

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Record Information

Version

1.0

Created at

2021-06-21 00:46:10 UTC

Updated at

2021-06-30 00:18:57 UTC

NP-MRD ID

NP0043331

Secondary Accession Numbers

None

Natural Product Identification

Common Name

amentadione-1'-methyl ether

Provided By

JEOL Database JEOL Logo

Description

amentadione-1'-methyl ether is found in Cystoseira usneoides. It was first documented in 2013 (Reyes, C., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102463D          

 73 73  0  0  0  0            999 V2000
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    4.5038   -1.8588    1.6704 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9025   -0.8009    1.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5030    0.3226    1.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7453    0.4243    3.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8847    1.3896    1.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 73 73  0  0  0  0  0  0  0  0999 V2000
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 11 44  1  0
 12 45  1  0
 15 49  1  0
 15 50  1  0
 18 51  1  0
 14 46  1  0
 14 47  1  0
 14 48  1  0
 20 52  1  0
 20 53  1  0
 20 54  1  0
M  END


  Mrv1652306212102463D          

 73 73  0  0  0  0            999 V2000
    5.9198   -1.6664    1.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5038   -1.8588    1.6704 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9025   -0.8009    1.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5030    0.3226    1.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7453    0.4243    3.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8847    1.3896    1.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6321    1.3058   -0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0115    2.3208   -0.9184 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9842    0.1747   -0.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6153   -0.9048   -0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8687   -2.1751   -1.1241 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7620   -3.1684   -0.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6860   -3.4237   -1.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4165   -2.8012   -3.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6028   -4.3592   -1.1609 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6644   -3.5981   -0.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7351   -3.8220   -1.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5352   -2.5719    0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5334   -1.9261    0.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0004   -2.1870    0.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1964   -0.8511    1.9688 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5759    0.5494    1.4716 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1010    1.6315    2.4490 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4781    3.0703    2.0536 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9791    3.3363    2.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8154    3.4617    0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3982    3.6916    0.6863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280    3.4946   -0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0805    3.8507   -1.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7915    3.8799   -3.0232 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7247    5.2831   -3.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1710    2.8496   -3.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1665    3.5462   -2.8307 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3685   -2.5823    2.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3360   -1.4900    0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1874   -0.8431    2.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7410    0.8353    3.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0033    1.0767    3.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6600   -0.5536    3.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5933    2.2798    1.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6038    2.9219   -0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7393    0.1289   -2.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.9422   -2.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8231   -2.6245   -0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8472   -3.6796    0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2308   -2.1656   -3.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5133   -2.1837   -2.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2684   -3.5835   -3.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9256   -4.9401   -0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3530   -5.0871   -1.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4920   -2.3224    0.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4073   -1.5025   -0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5515   -2.0343    1.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2090   -3.2157    0.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7132   -1.0690    2.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1238   -0.8691    2.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6621    0.6081    1.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1239    0.7168    0.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5057    1.4201    3.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0091    1.5648    2.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0208    3.7394    2.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2093    4.3674    1.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3302    3.1929    3.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5657    2.6724    1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6666    3.1958   -0.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0284    4.1316   -1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2051    6.0171   -2.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6921    5.6027   -3.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2655    5.3232   -4.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1104    3.0519   -4.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2626    1.8363   -3.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6923    2.8404   -4.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5838    3.5091   -3.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0  0  0  0
  9 10  1  0  0  0  0
 24 26  1  0  0  0  0
 10  3  2  0  0  0  0
  3  4  1  0  0  0  0
 26 27  2  0  0  0  0
  7  8  1  0  0  0  0
 22 23  1  0  0  0  0
  4  5  1  0  0  0  0
 30 31  1  0  0  0  0
  3  2  1  0  0  0  0
 26 28  1  0  0  0  0
  2  1  1  0  0  0  0
 30 32  1  0  0  0  0
 10 11  1  0  0  0  0
 21 22  1  0  0  0  0
 11 12  1  0  0  0  0
 30 33  1  0  0  0  0
 12 13  2  0  0  0  0
 28 29  2  0  0  0  0
 13 15  1  0  0  0  0
 23 24  1  0  0  0  0
 15 16  1  0  0  0  0
  4  6  2  0  0  0  0
 16 18  1  0  0  0  0
 29 30  1  0  0  0  0
 18 19  2  0  0  0  0
  6  7  1  0  0  0  0
 13 14  1  0  0  0  0
 16 17  2  0  0  0  0
 19 21  1  0  0  0  0
  7  9  2  0  0  0  0
 19 20  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 61  1  0  0  0  0
 28 65  1  0  0  0  0
 29 66  1  0  0  0  0
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 25 64  1  0  0  0  0
 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
 31 69  1  0  0  0  0
 32 70  1  0  0  0  0
 32 71  1  0  0  0  0
 32 72  1  0  0  0  0
 33 73  1  0  0  0  0
  6 40  1  0  0  0  0
  9 42  1  0  0  0  0
  8 41  1  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 12 45  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 18 51  1  0  0  0  0
 14 46  1  0  0  0  0
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 14 48  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043331

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C(OC([H])([H])[H])C(=C1[H])C([H])([H])[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C(=O)C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C(=O)C(\[H])=C(/[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H40O5/c1-19(9-8-10-21(3)26(31)13-14-28(5,6)32)15-24(29)16-20(2)11-12-23-18-25(30)17-22(4)27(23)33-7/h11,13-15,17-18,21,30,32H,8-10,12,16H2,1-7H3/b14-13+,19-15+,20-11+/t21-/m0/s1

> <INCHI_KEY>
SOAOSAITFDKYRN-NRYPNAAESA-N

> <FORMULA>
C28H40O5

> <MOLECULAR_WEIGHT>
456.623

> <EXACT_MASS>
456.287574388

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
52.005713295709924

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,6E,11S,13E)-15-hydroxy-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,13-triene-5,12-dione

> <ALOGPS_LOGP>
5.22

> <JCHEM_LOGP>
6.484192547333334

> <ALOGPS_LOGS>
-5.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.980530153653227

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.99649874211654

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8049234910180028

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
137.5547

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.07e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,6E,11S,13E)-15-hydroxy-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,13-triene-5,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 73 73  0  0  0  0  0  0  0  0999 V2000
    5.9198   -1.6664    1.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5038   -1.8588    1.6704 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9025   -0.8009    1.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5030    0.3226    1.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7453    0.4243    3.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8847    1.3896    1.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6321    1.3058   -0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0115    2.3208   -0.9184 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9842    0.1747   -0.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6153   -0.9048   -0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8687   -2.1751   -1.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7620   -3.1684   -0.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6860   -3.4237   -1.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4165   -2.8012   -3.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6028   -4.3592   -1.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6644   -3.5981   -0.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7351   -3.8220   -1.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5352   -2.5719    0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5334   -1.9261    0.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0004   -2.1870    0.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1964   -0.8511    1.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5759    0.5494    1.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1010    1.6315    2.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4781    3.0703    2.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9791    3.3363    2.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8154    3.4617    0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3982    3.6916    0.6863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280    3.4946   -0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0805    3.8507   -1.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7915    3.8799   -3.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7247    5.2831   -3.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1710    2.8496   -3.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1665    3.5462   -2.8307 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3685   -2.5823    2.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3360   -1.4900    0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1874   -0.8431    2.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7410    0.8353    3.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0033    1.0767    3.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6600   -0.5536    3.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5933    2.2798    1.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6038    2.9219   -0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7393    0.1289   -2.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.9422   -2.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8231   -2.6245   -0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8472   -3.6796    0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2308   -2.1656   -3.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5133   -2.1837   -2.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2684   -3.5835   -3.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9256   -4.9401   -0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3530   -5.0871   -1.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4920   -2.3224    0.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4073   -1.5025   -0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5515   -2.0343    1.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2090   -3.2157    0.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7132   -1.0690    2.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1238   -0.8691    2.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6621    0.6081    1.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1239    0.7168    0.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5057    1.4201    3.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0091    1.5648    2.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0208    3.7394    2.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2093    4.3674    1.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3302    3.1929    3.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5657    2.6724    1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6666    3.1958   -0.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0284    4.1316   -1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2051    6.0171   -2.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6921    5.6027   -3.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2655    5.3232   -4.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1104    3.0519   -4.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2626    1.8363   -3.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6923    2.8404   -4.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5838    3.5091   -3.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0
  9 10  1  0
 24 26  1  0
 10  3  2  0
  3  4  1  0
 26 27  2  0
  7  8  1  0
 22 23  1  0
  4  5  1  0
 30 31  1  0
  3  2  1  0
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 30 32  1  0
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 21 22  1  0
 11 12  1  0
 30 33  1  0
 12 13  2  0
 28 29  2  0
 13 15  1  0
 23 24  1  0
 15 16  1  0
  4  6  2  0
 16 18  1  0
 29 30  1  0
 18 19  2  0
  6  7  1  0
 13 14  1  0
 16 17  2  0
 19 21  1  0
  7  9  2  0
 19 20  1  0
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  1 34  1  0
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 18 51  1  0
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 20 52  1  0
 20 53  1  0
 20 54  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       5.920  -1.666   1.712  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.504  -1.859   1.670  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.902  -0.801   1.032  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.503   0.323   1.779  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.745   0.424   3.257  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.885   1.390   1.112  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.632   1.306  -0.253  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.011   2.321  -0.918  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.984   0.175  -0.978  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.615  -0.905  -0.342  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.869  -2.175  -1.124  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.762  -3.168  -0.888  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.686  -3.424  -1.660  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.417  -2.801  -3.004  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.603  -4.359  -1.161  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.664  -3.598  -0.771  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.735  -3.822  -1.333  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.535  -2.572   0.318  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.533  -1.926   0.952  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.000  -2.187   0.745  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.196  -0.851   1.969  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.576   0.549   1.472  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.101   1.632   2.449  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.478   3.070   2.054  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.979   3.336   2.144  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.815   3.462   0.730  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.398   3.692   0.686  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.628   3.495  -0.520  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.081   3.851  -1.694  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.792   3.880  -3.023  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.725   5.283  -3.628  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.171   2.850  -3.969  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.167   3.546  -2.831  0.00  0.00           O+0
HETATM   34  H   UNK     0       6.369  -2.582   2.108  0.00  0.00           H+0
HETATM   35  H   UNK     0       6.336  -1.490   0.714  0.00  0.00           H+0
HETATM   36  H   UNK     0       6.187  -0.843   2.381  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.741   0.835   3.448  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.003   1.077   3.730  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.660  -0.554   3.741  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.593   2.280   1.664  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.604   2.922  -0.255  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.739   0.129  -2.035  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.993  -1.942  -2.187  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.823  -2.624  -0.827  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.847  -3.680   0.072  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.231  -2.166  -3.358  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.513  -2.184  -2.966  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.268  -3.583  -3.756  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.926  -4.940  -0.289  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.353  -5.087  -1.942  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.492  -2.322   0.569  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.407  -1.502  -0.006  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.551  -2.034   1.679  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.209  -3.216   0.441  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.713  -1.069   2.912  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.124  -0.869   2.203  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.662   0.608   1.344  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.124   0.717   0.487  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.506   1.420   3.447  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.009   1.565   2.538  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.021   3.739   2.797  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.209   4.367   1.855  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.330   3.193   3.172  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.566   2.672   1.503  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.667   3.196  -0.467  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.028   4.132  -1.726  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.205   6.017  -2.970  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.692   5.603  -3.806  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.265   5.323  -4.581  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.110   3.052  -4.154  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.263   1.836  -3.560  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.692   2.840  -4.933  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.584   3.509  -3.708  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    3    1                                                       
CONECT    3   10    4    2                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4   37   38   39                                             
CONECT    6    4    7   40                                                  
CONECT    7    8    6    9                                                  
CONECT    8    7   41                                                       
CONECT    9   10    7   42                                                  
CONECT   10    9    3   11                                                  
CONECT   11   10   12   43   44                                             
CONECT   12   11   13   45                                                  
CONECT   13   12   15   14                                                  
CONECT   14   13   46   47   48                                             
CONECT   15   13   16   49   50                                             
CONECT   16   15   18   17                                                  
CONECT   17   16                                                            
CONECT   18   16   19   51                                                  
CONECT   19   18   21   20                                                  
CONECT   20   19   52   53   54                                             
CONECT   21   22   19   55   56                                             
CONECT   22   23   21   57   58                                             
CONECT   23   22   24   59   60                                             
CONECT   24   25   26   23   61                                             
CONECT   25   24   62   63   64                                             
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   65                                                  
CONECT   29   28   30   66                                                  
CONECT   30   31   32   33   29                                             
CONECT   31   30   67   68   69                                             
CONECT   32   30   70   71   72                                             
CONECT   33   30   73                                                       
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    5                                                            
CONECT   38    5                                                            
CONECT   39    5                                                            
CONECT   40    6                                                            
CONECT   41    8                                                            
CONECT   42    9                                                            
CONECT   43   11                                                            
CONECT   44   11                                                            
CONECT   45   12                                                            
CONECT   46   14                                                            
CONECT   47   14                                                            
CONECT   48   14                                                            
CONECT   49   15                                                            
CONECT   50   15                                                            
CONECT   51   18                                                            
CONECT   52   20                                                            
CONECT   53   20                                                            
CONECT   54   20                                                            
CONECT   55   21                                                            
CONECT   56   21                                                            
CONECT   57   22                                                            
CONECT   58   22                                                            
CONECT   59   23                                                            
CONECT   60   23                                                            
CONECT   61   24                                                            
CONECT   62   25                                                            
CONECT   63   25                                                            
CONECT   64   25                                                            
CONECT   65   28                                                            
CONECT   66   29                                                            
CONECT   67   31                                                            
CONECT   68   31                                                            
CONECT   69   31                                                            
CONECT   70   32                                                            
CONECT   71   32                                                            
CONECT   72   32                                                            
CONECT   73   33                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  146    0
END

RDKit          3D

73 73  0  0  0  0  0  0  0  0999 V2000
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    4.5038   -1.8588    1.6704 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9025   -0.8009    1.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5030    0.3226    1.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7453    0.4243    3.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8847    1.3896    1.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6321    1.3058   -0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0115    2.3208   -0.9184 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9842    0.1747   -0.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6153   -0.9048   -0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8687   -2.1751   -1.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7620   -3.1684   -0.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6860   -3.4237   -1.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4165   -2.8012   -3.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6028   -4.3592   -1.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4781    3.0703    2.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3982    3.6916    0.6863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280    3.4946   -0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0805    3.8507   -1.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7915    3.8799   -3.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7247    5.2831   -3.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1710    2.8496   -3.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1665    3.5462   -2.8307 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3685   -2.5823    2.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3360   -1.4900    0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1874   -0.8431    2.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7410    0.8353    3.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0033    1.0767    3.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6600   -0.5536    3.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5933    2.2798    1.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6038    2.9219   -0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7393    0.1289   -2.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.9422   -2.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8231   -2.6245   -0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8472   -3.6796    0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2308   -2.1656   -3.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5133   -2.1837   -2.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2684   -3.5835   -3.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9256   -4.9401   -0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3530   -5.0871   -1.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4920   -2.3224    0.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4073   -1.5025   -0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6621    0.6081    1.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1239    0.7168    0.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5057    1.4201    3.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0091    1.5648    2.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0208    3.7394    2.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2093    4.3674    1.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3302    3.1929    3.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5657    2.6724    1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6666    3.1958   -0.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0284    4.1316   -1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2051    6.0171   -2.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6921    5.6027   -3.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2655    5.3232   -4.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1104    3.0519   -4.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2626    1.8363   -3.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6923    2.8404   -4.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5838    3.5091   -3.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0
  9 10  1  0
 24 26  1  0
 10  3  2  0
  3  4  1  0
 26 27  2  0
  7  8  1  0
 22 23  1  0
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  3  2  1  0
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  2  1  1  0
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  4  6  2  0
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  7  9  2  0
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 20 54  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₄₀O₅

Average Mass

456.6230 Da

Monoisotopic Mass

456.28757 Da

IUPAC Name

(2E,6E,11S,13E)-15-hydroxy-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,13-triene-5,12-dione

Traditional Name

(2E,6E,11S,13E)-15-hydroxy-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,13-triene-5,12-dione

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(=C(OC([H])([H])[H])C(=C1[H])C([H])([H])[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C(=O)C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C(=O)C(\[H])=C(/[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C28H40O5/c1-19(9-8-10-21(3)26(31)13-14-28(5,6)32)15-24(29)16-20(2)11-12-23-18-25(30)17-22(4)27(23)33-7/h11,13-15,17-18,21,30,32H,8-10,12,16H2,1-7H3/b14-13+,19-15+,20-11+/t21-/m0/s1

InChI Key

SOAOSAITFDKYRN-NRYPNAAESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cystoseira usneoides	JEOL database	Reyes, C., et al, J. Nat. Prod. 76, 621 (2013)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.22	ALOGPS
logP	6.48	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	10	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	137.55 m³·mol⁻¹	ChemAxon
Polarizability	52.01 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Reyes, C., et al. (2013). Reyes, C., et al, J. Nat. Prod. 76, 621 (2013). J. Nat. Prod..

Showing NP-Card for amentadione-1'-methyl ether (NP0043331)

MOL for NP0043331 (amentadione-1'-methyl ether)

3D MOL for NP0043331 (amentadione-1'-methyl ether)

3D SDF for NP0043331 (amentadione-1'-methyl ether)

3D-SDF for NP0043331 (amentadione-1'-methyl ether)

PDB for NP0043331 (amentadione-1'-methyl ether)

3D PDB for NP0043331 (amentadione-1'-methyl ether)

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INCHI for NP0043331 (amentadione-1'-methyl ether)

Structure for NP0043331 (amentadione-1'-methyl ether)

3D Structure for NP0043331 (amentadione-1'-methyl ether)