NP-MRD: Showing NP-Card for 11-hydroxy-2-[(2s,3s,4e)-3-hydroxyhex-4-en-2-yl]-5-methyl-1-oxatetraphene-4,7,12-trione (NP0234253)

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Record Information

Version

2.0

Created at

2022-09-06 16:10:47 UTC

Updated at

2022-09-06 16:10:47 UTC

NP-MRD ID

NP0234253

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11-hydroxy-2-[(2s,3s,4e)-3-hydroxyhex-4-en-2-yl]-5-methyl-1-oxatetraphene-4,7,12-trione

Description

11-Hydroxy-2-[(2S,3S,4E)-3-hydroxyhex-4-en-2-yl]-5-methyl-7,12-dihydro-4H-1-oxatetraphene-4,7,12-trione belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. Based on a literature review very few articles have been published on 11-hydroxy-2-[(2S,3S,4E)-3-hydroxyhex-4-en-2-yl]-5-methyl-7,12-dihydro-4H-1-oxatetraphene-4,7,12-trione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062218102D          

 30 33  0  0  1  0            999 V2000
    5.8453   -3.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753   -2.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1154   -2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8453   -1.3025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3854   -0.6789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352   -1.1466    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4951   -1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753    1.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4951    2.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048    1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550   -0.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -0.6789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -1.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    2.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
  8 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 16 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END

     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
    4.2467    2.8831    0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4410    1.4575    0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4899    0.7097    1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6787   -0.7134    1.3947 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4862   -1.3001    0.4270 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3590   -1.4364    1.5376 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.5332   -1.3676    0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9510   -1.8768   -0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0780   -1.1995   -1.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9303   -1.0846   -2.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5305   -1.6200   -4.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1424   -0.4634   -2.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6564   -0.0845   -0.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4444   -0.7056   -0.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3548   -0.8045    0.3876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0341    0.4349    0.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2428    0.3228    1.8589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3174    1.0902    1.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6495    1.5755    2.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7705    1.4435    3.4312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8672    2.1905    2.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7286    2.3131    1.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3837    1.8269    0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1689    1.2046    0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7907    0.6863   -1.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5616    0.7896   -2.2648 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    3.0383   -0.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0151    3.1762   -0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3055    3.5616    0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4108    1.0018    0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5248    1.1690    1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2012   -0.7522    2.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7533   -3.3780    2.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -3.4394    1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3896   -2.8372    2.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9336   -2.3627   -0.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3825   -1.4416   -5.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3324   -1.1041   -4.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4239   -2.7352   -4.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8343   -0.3592   -3.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0453    1.8056    4.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1566    2.5786    3.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6821    2.8059    1.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0531    1.9193   -0.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
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 29 28  1  0
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 25 23  1  0
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 17 18  2  0
 18 19  1  0
 19  8  1  0
 18 12  1  0
 17 16  1  0
 22 28  1  0
  1 31  1  0
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  4 36  1  1
  5 37  1  0
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 14 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 27 50  1  0
 26 49  1  0
 25 48  1  0
 24 47  1  0
M  END


  Mrv1652309062218102D          

 30 33  0  0  1  0            999 V2000
    5.8453   -3.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753   -2.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1154   -2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8453   -1.3025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3854   -0.6789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352   -1.1466    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4951   -1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753    1.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4951    2.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048    1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550   -0.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -0.6789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -1.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    2.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
  8 19  1  0  0  0  0
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 22 23  2  0  0  0  0
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 16 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0234253

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C\[C@H](O)[C@H](C)C1=CC(=O)C2=C(C)C=C3C(=O)C4=CC=CC(O)=C4C(=O)C3=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C24H20O6/c1-4-6-15(25)12(3)18-10-17(27)19-11(2)9-14-21(24(19)30-18)23(29)20-13(22(14)28)7-5-8-16(20)26/h4-10,12,15,25-26H,1-3H3/b6-4+/t12-,15-/m0/s1

> <INCHI_KEY>
CRCKMDDPCOAZQX-GLIVKDKESA-N

> <FORMULA>
C24H20O6

> <MOLECULAR_WEIGHT>
404.418

> <EXACT_MASS>
404.125988364

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
42.153464878127636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11-hydroxy-2-[(2S,3S,4E)-3-hydroxyhex-4-en-2-yl]-5-methyl-7,12-dihydro-4H-1-oxatetraphene-4,7,12-trione

> <JCHEM_LOGP>
4.346894815333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.21070428861617

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.7889059860584835

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0368884951564805

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
114.55419999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
11-hydroxy-2-[(2S,3S,4E)-3-hydroxyhex-4-en-2-yl]-5-methyl-1-oxatetraphene-4,7,12-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      10.911  -6.506   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.407  -5.051   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.415  -3.887   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.911  -2.431   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      11.919  -1.267   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       9.399  -2.140   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.391  -3.304   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.895  -0.685   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.903   0.479   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.399   1.934   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      10.407   3.098   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       7.887   2.225   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.383   3.680   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.391   4.844   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.870   3.971   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.862   2.807   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.366   1.352   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.879   1.061   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.383  -0.394   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.358   0.188   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.862  -1.267   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.846   0.479   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.838  -0.685   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.342  -2.140   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.326  -0.394   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.179   1.061   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.830   2.225   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.342   1.934   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.350   3.098   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.846   4.553   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   19                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   18                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   29                                                  
CONECT   17   16   18   20                                                  
CONECT   18   17   12   19                                                  
CONECT   19   18    8                                                       
CONECT   20   17   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   28                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   22   29                                                  
CONECT   29   28   16   30                                                  
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₂₀O₆

Average Mass

404.4180 Da

Monoisotopic Mass

404.12599 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C\C=C\[C@H](O)[C@H](C)C1=CC(=O)C2=C(C)C=C3C(=O)C4=CC=CC(O)=C4C(=O)C3=C2O1

InChI Identifier

InChI=1S/C24H20O6/c1-4-6-15(25)12(3)18-10-17(27)19-11(2)9-14-21(24(19)30-18)23(29)20-13(22(14)28)7-5-8-16(20)26/h4-10,12,15,25-26H,1-3H3/b6-4+/t12-,15-/m0/s1

InChI Key

CRCKMDDPCOAZQX-GLIVKDKESA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Anthraquinone
9,10-anthraquinone
Naphthopyranone
Naphthopyran
Chromone
1-benzopyran
Benzopyran
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Pyran
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162848117

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 11-hydroxy-2-[(2s,3s,4e)-3-hydroxyhex-4-en-2-yl]-5-methyl-1-oxatetraphene-4,7,12-trione (NP0234253)

MOL for NP0234253 (11-hydroxy-2-[(2s,3s,4e)-3-hydroxyhex-4-en-2-yl]-5-methyl-1-oxatetraphene-4,7,12-trione)

3D MOL for NP0234253 (11-hydroxy-2-[(2s,3s,4e)-3-hydroxyhex-4-en-2-yl]-5-methyl-1-oxatetraphene-4,7,12-trione)

3D SDF for NP0234253 (11-hydroxy-2-[(2s,3s,4e)-3-hydroxyhex-4-en-2-yl]-5-methyl-1-oxatetraphene-4,7,12-trione)

3D-SDF for NP0234253 (11-hydroxy-2-[(2s,3s,4e)-3-hydroxyhex-4-en-2-yl]-5-methyl-1-oxatetraphene-4,7,12-trione)

PDB for NP0234253 (11-hydroxy-2-[(2s,3s,4e)-3-hydroxyhex-4-en-2-yl]-5-methyl-1-oxatetraphene-4,7,12-trione)

3D PDB for NP0234253 (11-hydroxy-2-[(2s,3s,4e)-3-hydroxyhex-4-en-2-yl]-5-methyl-1-oxatetraphene-4,7,12-trione)

SMILES for NP0234253 (11-hydroxy-2-[(2s,3s,4e)-3-hydroxyhex-4-en-2-yl]-5-methyl-1-oxatetraphene-4,7,12-trione)

INCHI for NP0234253 (11-hydroxy-2-[(2s,3s,4e)-3-hydroxyhex-4-en-2-yl]-5-methyl-1-oxatetraphene-4,7,12-trione)

Structure for NP0234253 (11-hydroxy-2-[(2s,3s,4e)-3-hydroxyhex-4-en-2-yl]-5-methyl-1-oxatetraphene-4,7,12-trione)

3D Structure for NP0234253 (11-hydroxy-2-[(2s,3s,4e)-3-hydroxyhex-4-en-2-yl]-5-methyl-1-oxatetraphene-4,7,12-trione)