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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:31:01 UTC

Update Date

2022-03-07 02:52:12 UTC

HMDB ID

HMDB0029538

Secondary Accession Numbers

HMDB29538

Metabolite Identification

Common Name

Neodiospyrin

Description

Neodiospyrin belongs to the class of organic compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone). Based on a literature review very few articles have been published on Neodiospyrin.

Structure

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


  Mrv0541 05061304482D          

 28 31  0  0  0  0            999 V2000
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  9  1  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  2  1  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 12  8  2  0  0  0  0
 13  3  1  0  0  0  0
 14  4  1  0  0  0  0
 15  8  1  0  0  0  0
 15 11  1  0  0  0  0
 16  6  2  0  0  0  0
 17  7  2  0  0  0  0
 18 10  2  0  0  0  0
 18 12  1  0  0  0  0
 19 11  2  0  0  0  0
 19 16  1  0  0  0  0
 20 13  1  0  0  0  0
 20 17  1  0  0  0  0
 21 14  1  0  0  0  0
 21 18  1  0  0  0  0
 21 20  2  0  0  0  0
 22 12  1  0  0  0  0
 22 19  1  0  0  0  0
 23 13  2  0  0  0  0
 24 14  2  0  0  0  0
 25 15  2  0  0  0  0
 26 16  1  0  0  0  0
 27 17  1  0  0  0  0
 28 22  2  0  0  0  0
M  END

HMDB0029538
     RDKit          3D
Neodiospyrin
 42 45  0  0  0  0  0  0  0  0999 V2000
    6.3636   -0.5066   -0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802   -0.4214   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2822   -0.9163    1.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9034   -0.8507    1.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3335   -1.3593    2.5094 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1207   -0.2649    0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6872    0.2400   -0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0473    0.1557   -0.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7983    0.8480   -1.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2640    1.3271   -2.8229 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3681    0.9177   -1.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2268    0.4231   -0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6602    0.5629   -0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1607    1.8652   -0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2006    2.9838   -0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5126    2.0647   -0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3960    1.0143   -0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7720    1.1887   -0.0566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9055   -0.2736   -0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5259   -0.5038   -0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0686   -1.8769   -0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8435   -2.1165   -0.4988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0326   -2.9944   -0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3303   -2.7658   -0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8328   -1.4044   -0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0853   -1.1821   -0.1092 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6551   -0.1737    0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1346   -0.6345    1.6223 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6082   -1.5895   -0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9122    0.0025    0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5796   -0.0519   -1.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9214   -1.3703    1.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9552   -1.7768    3.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5013    0.5516   -1.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2537    1.3792   -2.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6151    3.7956    0.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0850    3.4020   -1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2139    2.6940    0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8754    3.0832   -0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1229    2.1355   -0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6092   -3.9831   -0.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9876   -3.6182   -0.3051 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
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 12 27  1  0
 27 28  2  0
  8  2  1  0
 20 13  1  0
 27  6  1  0
 25 19  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  5 33  1  0
  8 34  1  0
 11 35  1  0
 15 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 18 40  1  0
 23 41  1  0
 24 42  1  0
M  END


  Mrv0541 05061304482D          

 28 31  0  0  0  0            999 V2000
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  9  1  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  2  1  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 12  8  2  0  0  0  0
 13  3  1  0  0  0  0
 14  4  1  0  0  0  0
 15  8  1  0  0  0  0
 15 11  1  0  0  0  0
 16  6  2  0  0  0  0
 17  7  2  0  0  0  0
 18 10  2  0  0  0  0
 18 12  1  0  0  0  0
 19 11  2  0  0  0  0
 19 16  1  0  0  0  0
 20 13  1  0  0  0  0
 20 17  1  0  0  0  0
 21 14  1  0  0  0  0
 21 18  1  0  0  0  0
 21 20  2  0  0  0  0
 22 12  1  0  0  0  0
 22 19  1  0  0  0  0
 23 13  2  0  0  0  0
 24 14  2  0  0  0  0
 25 15  2  0  0  0  0
 26 16  1  0  0  0  0
 27 17  1  0  0  0  0
 28 22  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029538

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC2=C(C(O)=C1)C(=O)C(=CC2=O)C1=C(C)C=C(O)C2=C1C(=O)C=CC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H14O6/c1-9-5-11-15(25)8-12(22(28)19(11)16(26)6-9)18-10(2)7-17(27)20-13(23)3-4-14(24)21(18)20/h3-8,26-27H,1-2H3

> <INCHI_KEY>
LZAXNDGRDVWTFX-UHFFFAOYSA-N

> <FORMULA>
C22H14O6

> <MOLECULAR_WEIGHT>
374.343

> <EXACT_MASS>
374.07903818

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
37.56762333989515

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-hydroxy-2-(4-hydroxy-2-methyl-5,8-dioxo-5,8-dihydronaphthalen-1-yl)-6-methyl-1,4-dihydronaphthalene-1,4-dione

> <ALOGPS_LOGP>
3.59

> <JCHEM_LOGP>
4.403190016

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.317744627915772

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.670138076659615

> <JCHEM_PKA_STRONGEST_BASIC>
-4.845525205439157

> <JCHEM_POLAR_SURFACE_AREA>
108.74000000000001

> <JCHEM_REFRACTIVITY>
104.80469999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-hydroxy-2-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-yl)-6-methylnaphthalene-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029538
     RDKit          3D
Neodiospyrin
 42 45  0  0  0  0  0  0  0  0999 V2000
    6.3636   -0.5066   -0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802   -0.4214   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2822   -0.9163    1.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9034   -0.8507    1.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3335   -1.3593    2.5094 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1207   -0.2649    0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6872    0.2400   -0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0473    0.1557   -0.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7983    0.8480   -1.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2640    1.3271   -2.8229 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3681    0.9177   -1.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2268    0.4231   -0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6602    0.5629   -0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1607    1.8652   -0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2006    2.9838   -0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5126    2.0647   -0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3960    1.0143   -0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7720    1.1887   -0.0566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9055   -0.2736   -0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5259   -0.5038   -0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0686   -1.8769   -0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8435   -2.1165   -0.4988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0326   -2.9944   -0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3303   -2.7658   -0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8328   -1.4044   -0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0853   -1.1821   -0.1092 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6551   -0.1737    0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1346   -0.6345    1.6223 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6082   -1.5895   -0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9122    0.0025    0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5796   -0.0519   -1.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9214   -1.3703    1.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9552   -1.7768    3.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5013    0.5516   -1.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2537    1.3792   -2.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6151    3.7956    0.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0850    3.4020   -1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2139    2.6940    0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8754    3.0832   -0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1229    2.1355   -0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6092   -3.9831   -0.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9876   -3.6182   -0.3051 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
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 12 27  1  0
 27 28  2  0
  8  2  1  0
 20 13  1  0
 27  6  1  0
 25 19  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  5 33  1  0
  8 34  1  0
 11 35  1  0
 15 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 18 40  1  0
 23 41  1  0
 24 42  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       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3    4   13                                                       
CONECT    4    3   14                                                       
CONECT    5    9   11                                                       
CONECT    6    9   16                                                       
CONECT    7   10   17                                                       
CONECT    8   12   15                                                       
CONECT    9    1    5    6                                                  
CONECT   10    2    7   18                                                  
CONECT   11    5   15   19                                                  
CONECT   12    8   18   22                                                  
CONECT   13    3   20   23                                                  
CONECT   14    4   21   24                                                  
CONECT   15    8   11   25                                                  
CONECT   16    6   19   26                                                  
CONECT   17    7   20   27                                                  
CONECT   18   10   12   21                                                  
CONECT   19   11   16   22                                                  
CONECT   20   13   17   21                                                  
CONECT   21   14   18   20                                                  
CONECT   22   12   19   28                                                  
CONECT   23   13                                                            
CONECT   24   14                                                            
CONECT   25   15                                                            
CONECT   26   16                                                            
CONECT   27   17                                                            
CONECT   28   22                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0029538
HETATM    1  C1  UNL     1       6.364  -0.507  -0.205  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.880  -0.421  -0.004  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.282  -0.916   1.136  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.903  -0.851   1.350  1.00  0.00           C  
HETATM    5  O1  UNL     1       2.334  -1.359   2.509  1.00  0.00           O  
HETATM    6  C5  UNL     1       2.121  -0.265   0.374  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.687   0.240  -0.777  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.047   0.156  -0.949  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.798   0.848  -1.759  1.00  0.00           C  
HETATM   10  O2  UNL     1       2.264   1.327  -2.823  1.00  0.00           O  
HETATM   11  C9  UNL     1       0.368   0.918  -1.542  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.227   0.423  -0.437  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.660   0.563  -0.328  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.161   1.865  -0.284  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.201   2.984  -0.325  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.513   2.065  -0.196  1.00  0.00           C  
HETATM   17  C15 UNL     1      -4.396   1.014  -0.150  1.00  0.00           C  
HETATM   18  O3  UNL     1      -5.772   1.189  -0.057  1.00  0.00           O  
HETATM   19  C16 UNL     1      -3.905  -0.274  -0.197  1.00  0.00           C  
HETATM   20  C17 UNL     1      -2.526  -0.504  -0.289  1.00  0.00           C  
HETATM   21  C18 UNL     1      -2.069  -1.877  -0.396  1.00  0.00           C  
HETATM   22  O4  UNL     1      -0.844  -2.116  -0.499  1.00  0.00           O  
HETATM   23  C19 UNL     1      -3.033  -2.994  -0.396  1.00  0.00           C  
HETATM   24  C20 UNL     1      -4.330  -2.766  -0.302  1.00  0.00           C  
HETATM   25  C21 UNL     1      -4.833  -1.404  -0.199  1.00  0.00           C  
HETATM   26  O5  UNL     1      -6.085  -1.182  -0.109  1.00  0.00           O  
HETATM   27  C22 UNL     1       0.655  -0.174   0.547  1.00  0.00           C  
HETATM   28  O6  UNL     1       0.135  -0.635   1.622  1.00  0.00           O  
HETATM   29  H1  UNL     1       6.608  -1.589  -0.275  1.00  0.00           H  
HETATM   30  H2  UNL     1       6.912   0.003   0.612  1.00  0.00           H  
HETATM   31  H3  UNL     1       6.580  -0.052  -1.179  1.00  0.00           H  
HETATM   32  H4  UNL     1       4.921  -1.370   1.884  1.00  0.00           H  
HETATM   33  H5  UNL     1       2.955  -1.777   3.189  1.00  0.00           H  
HETATM   34  H6  UNL     1       4.501   0.552  -1.854  1.00  0.00           H  
HETATM   35  H7  UNL     1      -0.254   1.379  -2.291  1.00  0.00           H  
HETATM   36  H8  UNL     1      -1.615   3.796   0.340  1.00  0.00           H  
HETATM   37  H9  UNL     1      -1.085   3.402  -1.351  1.00  0.00           H  
HETATM   38  H10 UNL     1      -0.214   2.694   0.033  1.00  0.00           H  
HETATM   39  H11 UNL     1      -3.875   3.083  -0.163  1.00  0.00           H  
HETATM   40  H12 UNL     1      -6.123   2.136  -0.022  1.00  0.00           H  
HETATM   41  H13 UNL     1      -2.609  -3.983  -0.477  1.00  0.00           H  
HETATM   42  H14 UNL     1      -4.988  -3.618  -0.305  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    3    8
CONECT    3    4   32
CONECT    4    5    6    6
CONECT    5   33
CONECT    6    7   27
CONECT    7    8    8    9
CONECT    8   34
CONECT    9   10   10   11
CONECT   11   12   12   35
CONECT   12   13   27
CONECT   13   14   14   20
CONECT   14   15   16
CONECT   15   36   37   38
CONECT   16   17   17   39
CONECT   17   18   19
CONECT   18   40
CONECT   19   20   20   25
CONECT   20   21
CONECT   21   22   22   23
CONECT   23   24   24   41
CONECT   24   25   42
CONECT   25   26   26
CONECT   27   28   28
END

HMDB0029538
     RDKit          3D
Neodiospyrin
 42 45  0  0  0  0  0  0  0  0999 V2000
    6.3636   -0.5066   -0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802   -0.4214   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2822   -0.9163    1.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9034   -0.8507    1.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3335   -1.3593    2.5094 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1207   -0.2649    0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6872    0.2400   -0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0473    0.1557   -0.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7983    0.8480   -1.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2640    1.3271   -2.8229 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3681    0.9177   -1.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2268    0.4231   -0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6602    0.5629   -0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1607    1.8652   -0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2006    2.9838   -0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5126    2.0647   -0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3960    1.0143   -0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7720    1.1887   -0.0566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9055   -0.2736   -0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5259   -0.5038   -0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0686   -1.8769   -0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8435   -2.1165   -0.4988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0326   -2.9944   -0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3303   -2.7658   -0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8328   -1.4044   -0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0853   -1.1821   -0.1092 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6551   -0.1737    0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1346   -0.6345    1.6223 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6082   -1.5895   -0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9122    0.0025    0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5796   -0.0519   -1.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9214   -1.3703    1.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9552   -1.7768    3.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5013    0.5516   -1.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2537    1.3792   -2.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6151    3.7956    0.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0850    3.4020   -1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2139    2.6940    0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8754    3.0832   -0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1229    2.1355   -0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6092   -3.9831   -0.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9876   -3.6182   -0.3051 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
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 12 27  1  0
 27 28  2  0
  8  2  1  0
 20 13  1  0
 27  6  1  0
 25 19  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  5 33  1  0
  8 34  1  0
 11 35  1  0
 15 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 18 40  1  0
 23 41  1  0
 24 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4,8'-Dihydroxy-2,6'-dimethyl[1,2'-binaphthalene]-1',4',5,8-tetrone, 9ci	HMDB

Chemical Formula

C₂₂H₁₄O₆

Average Molecular Weight

374.343

Monoisotopic Molecular Weight

374.07903818

IUPAC Name

8-hydroxy-2-(4-hydroxy-2-methyl-5,8-dioxo-5,8-dihydronaphthalen-1-yl)-6-methyl-1,4-dihydronaphthalene-1,4-dione

Traditional Name

8-hydroxy-2-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-yl)-6-methylnaphthalene-1,4-dione

CAS Registry Number

33916-25-5

SMILES

CC1=CC2=C(C(O)=C1)C(=O)C(=CC2=O)C1=C(C)C=C(O)C2=C1C(=O)C=CC2=O

InChI Identifier

InChI=1S/C22H14O6/c1-9-5-11-15(25)8-12(22(28)19(11)16(26)6-9)18-10(2)7-17(27)20-13(23)3-4-14(24)21(18)20/h3-8,26-27H,1-2H3

InChI Key

LZAXNDGRDVWTFX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone).

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Naphthoquinone
Aryl ketone
Quinone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Vinylogous acid
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0029538)

Cellular substructure

Membrane (HMDB: HMDB0029538)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029538)

Source

Endogenous

Endogenous (HMDB: HMDB0029538)

Plant

Plant (HMDB: HMDB0029538)

Exogenous

Food

Food (HMDB: HMDB0029538)

Fruit

Fruits (FooDB: FOOD00871)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	218 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.012 g/L	ALOGPS
logP	3.59	ALOGPS
logP	4.4	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	8.67	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	108.74 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	104.8 m³·mol⁻¹	ChemAxon
Polarizability	37.57 Å³	ChemAxon
Number of Rings	4	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
DarkChem	[M+H]+	186.052	31661259
DarkChem	[M-H]-	182.221	31661259
DeepCCS	[M+H]+	185.586	30932474
DeepCCS	[M-H]-	183.19	30932474
DeepCCS	[M-2H]-	216.905	30932474
DeepCCS	[M+Na]+	191.873	30932474
AllCCS	[M+H]+	188.2	32859911
AllCCS	[M+H-H2O]+	185.1	32859911
AllCCS	[M+NH4]+	191.0	32859911
AllCCS	[M+Na]+	191.8	32859911
AllCCS	[M-H]-	189.9	32859911
AllCCS	[M+Na-2H]-	189.2	32859911
AllCCS	[M+HCOO]-	188.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Neodiospyrin	CC1=CC2=C(C(O)=C1)C(=O)C(=CC2=O)C1=C(C)C=C(O)C2=C1C(=O)C=CC2=O	5058.4	Standard polar	33892256
Neodiospyrin	CC1=CC2=C(C(O)=C1)C(=O)C(=CC2=O)C1=C(C)C=C(O)C2=C1C(=O)C=CC2=O	2547.8	Standard non polar	33892256
Neodiospyrin	CC1=CC2=C(C(O)=C1)C(=O)C(=CC2=O)C1=C(C)C=C(O)C2=C1C(=O)C=CC2=O	3502.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Neodiospyrin,1TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=C2C(=O)C(C3=C(C)C=C(O)C4=C3C(=O)C=CC4=O)=CC(=O)C2=C1	3552.8	Semi standard non polar	33892256
Neodiospyrin,1TMS,isomer #2	CC1=CC(O)=C2C(=O)C(C3=C(C)C=C(O[Si](C)(C)C)C4=C3C(=O)C=CC4=O)=CC(=O)C2=C1	3561.3	Semi standard non polar	33892256
Neodiospyrin,2TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=C2C(=O)C(C3=C(C)C=C(O[Si](C)(C)C)C4=C3C(=O)C=CC4=O)=CC(=O)C2=C1	3509.8	Semi standard non polar	33892256
Neodiospyrin,1TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(C3=C(C)C=C(O)C4=C3C(=O)C=CC4=O)=CC(=O)C2=C1	3770.9	Semi standard non polar	33892256
Neodiospyrin,1TBDMS,isomer #2	CC1=CC(O)=C2C(=O)C(C3=C(C)C=C(O[Si](C)(C)C(C)(C)C)C4=C3C(=O)C=CC4=O)=CC(=O)C2=C1	3786.4	Semi standard non polar	33892256
Neodiospyrin,2TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(C3=C(C)C=C(O[Si](C)(C)C(C)(C)C)C4=C3C(=O)C=CC4=O)=CC(=O)C2=C1	3949.2	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 - Neodiospyrin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-0109000000-79399ac2eb6c8e5d1228	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neodiospyrin GC-MS (2 TMS) - 70eV, Positive	splash10-0uml-1010930000-a8ad33cef4b44b0a9d39	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neodiospyrin 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 - Neodiospyrin 10V, Positive-QTOF	splash10-004i-0009000000-ffa86fd253efe2e59e62	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neodiospyrin 20V, Positive-QTOF	splash10-002r-1559000000-cf1c5ff4cf684fe5c41e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neodiospyrin 40V, Positive-QTOF	splash10-0a4i-4952000000-af9a8445313b983ecca0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neodiospyrin 10V, Negative-QTOF	splash10-00di-0009000000-64cf0821a765f52a2586	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neodiospyrin 20V, Negative-QTOF	splash10-00di-0009000000-26f0e0fcd5da62693486	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neodiospyrin 40V, Negative-QTOF	splash10-0ac3-4967000000-4232bf82c126d631d3ca	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neodiospyrin 10V, Positive-QTOF	splash10-004i-0009000000-009bd697910f45871a3c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neodiospyrin 20V, Positive-QTOF	splash10-004i-0009000000-dd62b778e1019f1d0049	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neodiospyrin 40V, Positive-QTOF	splash10-08fr-0179000000-0b775738db3af0640e93	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neodiospyrin 10V, Negative-QTOF	splash10-00di-0009000000-ac461f41d4e8f2cfaa6a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neodiospyrin 20V, Negative-QTOF	splash10-00di-0009000000-ac461f41d4e8f2cfaa6a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neodiospyrin 40V, Negative-QTOF	splash10-001i-0039000000-ece666989f0742f5e9ab	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB000681

KNApSAcK ID

C00043762

Chemspider ID

17232394

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16072922

PDB ID

Not Available

ChEBI ID

506254

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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 Neodiospyrin (HMDB0029538)

MOL for HMDB0029538 (Neodiospyrin)

3D MOL for HMDB0029538 (Neodiospyrin)

3D SDF for HMDB0029538 (Neodiospyrin)

3D-SDF for HMDB0029538 (Neodiospyrin)

PDB for HMDB0029538 (Neodiospyrin)

3D PDB for HMDB0029538 (Neodiospyrin)

SMILES for HMDB0029538 (Neodiospyrin)

INCHI for HMDB0029538 (Neodiospyrin)

Structure for HMDB0029538 (Neodiospyrin)

3D Structure for HMDB0029538 (Neodiospyrin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra