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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:07:29 UTC

Update Date

2022-03-07 02:54:03 UTC

HMDB ID

HMDB0034314

Secondary Accession Numbers

HMDB34314

Metabolite Identification

Common Name

Fusaroskyrin

Description

Fusaroskyrin 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 Fusaroskyrin.

Structure

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


  Mrv0541 05061307432D          

 44 49  0  0  0  0            999 V2000
    8.5737    3.3000    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
    2.3914    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571    1.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    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
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    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
    7.1447    4.9500    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
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    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
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    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
    7.1447    3.3000    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
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7374    3.7885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8926    2.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
  9  5  2  0  0  0  0
 10  2  1  0  0  0  0
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 12  6  1  0  0  0  0
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 42 32  2  0  0  0  0
 43  3  1  0  0  0  0
 43 15  1  0  0  0  0
 44  4  1  0  0  0  0
 44 16  1  0  0  0  0
M  END

HMDB0034314
     RDKit          3D
Fusaroskyrin
 66 71  0  0  0  0  0  0  0  0999 V2000
    0.0071   -4.1729   -2.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0123   -3.3525   -1.8867 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7217   -0.9448   -2.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6865   -0.6341   -3.3497 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6443   -0.1833   -1.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6890   -0.4676   -0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8137   -1.5208   -0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3108   -3.2757    1.6752 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6047   -4.1495    2.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6742    2.8185   -1.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061307432D          

 44 49  0  0  0  0            999 V2000
    8.5737    3.3000    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
    2.3914    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571    1.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    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
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 14  8  2  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 11  2  0  0  0  0
 20 12  2  0  0  0  0
 21 15  2  0  0  0  0
 22 16  2  0  0  0  0
 22 21  1  0  0  0  0
 23 17  2  0  0  0  0
 23 21  1  0  0  0  0
 24 18  2  0  0  0  0
 24 22  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 27  9  1  0  0  0  0
 27 25  2  0  0  0  0
 28 10  1  0  0  0  0
 28 26  2  0  0  0  0
 29 17  1  0  0  0  0
 29 19  1  0  0  0  0
 30 18  1  0  0  0  0
 30 20  1  0  0  0  0
 31 23  1  0  0  0  0
 31 25  1  0  0  0  0
 32 24  1  0  0  0  0
 32 26  1  0  0  0  0
 33 11  1  0  0  0  0
 34 12  1  0  0  0  0
 35 13  1  0  0  0  0
 36 14  1  0  0  0  0
 37 27  1  0  0  0  0
 38 28  1  0  0  0  0
 39 29  2  0  0  0  0
 40 30  2  0  0  0  0
 41 31  2  0  0  0  0
 42 32  2  0  0  0  0
 43  3  1  0  0  0  0
 43 15  1  0  0  0  0
 44  4  1  0  0  0  0
 44 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034314

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(C2=C(C(O)=C1)C(=O)C1=C(O)C=C(C)C(O)=C1C2=O)C1=C(OC)C=C(O)C2=C1C(=O)C1=C(O)C(C)=CC(O)=C1C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H22O12/c1-9-5-11(33)19-25(27(9)37)31(41)23-17(29(19)39)13(35)7-15(43-3)21(23)22-16(44-4)8-14(36)18-24(22)32(42)26-20(30(18)40)12(34)6-10(2)28(26)38/h5-8,33-38H,1-4H3

> <INCHI_KEY>
KWJYPXPZYJXQFD-UHFFFAOYSA-N

> <FORMULA>
C32H22O12

> <MOLECULAR_WEIGHT>
598.5099

> <EXACT_MASS>
598.111126168

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
58.47598651982435

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,4,5-trihydroxy-7-methoxy-2-methyl-8-(4,5,8-trihydroxy-2-methoxy-7-methyl-9,10-dioxo-9,10-dihydroanthracen-1-yl)-9,10-dihydroanthracene-9,10-dione

> <ALOGPS_LOGP>
3.72

> <JCHEM_LOGP>
8.301500012666665

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.976251353610722

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.441705072009277

> <JCHEM_PKA_STRONGEST_BASIC>
-4.580986752578676

> <JCHEM_POLAR_SURFACE_AREA>
208.11999999999998

> <JCHEM_REFRACTIVITY>
156.27440000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4,5-trihydroxy-7-methoxy-2-methyl-8-(4,5,8-trihydroxy-2-methoxy-7-methyl-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034314
     RDKit          3D
Fusaroskyrin
 66 71  0  0  0  0  0  0  0  0999 V2000
    0.0071   -4.1729   -2.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0123   -3.3525   -1.8867 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8693   -2.2938   -1.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8285   -1.9915   -2.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7217   -0.9448   -2.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6865   -0.6341   -3.3497 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6443   -0.1833   -1.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6890   -0.4676   -0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8137   -1.5208   -0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1582   -1.7690    0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0934   -2.6163    1.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3108   -3.2757    1.6752 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6047   -4.1495    2.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9053   -2.7835    2.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1215   -2.1397    2.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -2.3233    3.3453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3708   -1.2803    1.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3684   -1.1047    0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433   -0.1952   -0.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7578   -0.0278   -1.5879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9090    0.4972   -0.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1801    1.3507   -1.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2129    1.5579   -2.8740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3881    2.0066   -2.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6583    2.9239   -3.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3707    1.8248   -1.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1065    0.9615   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1139    0.8111    0.8959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9067    0.3097    0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6453   -0.5847    1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4749   -0.8199    2.1206 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6353    0.3690    0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7676    0.0865    1.7401 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5410    1.4729    1.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5109    2.2634    2.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6121    2.0764    3.2649 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4214    3.3241    2.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3261    4.1341    3.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3555    3.5970    1.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4106    2.8035    0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3755    3.1428   -0.5762 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5186    1.7724    0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5685    0.9426   -1.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    1.1398   -1.9342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2047   -3.6529   -3.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7340   -4.9851   -2.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9981   -4.6872   -3.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8771   -2.5989   -3.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8398   -1.1094   -4.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3009   -3.7573    3.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6939   -4.3450    2.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0598   -5.1058    2.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6750   -3.4640    3.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9223   -2.9460    4.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3431    2.1654   -3.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7351    3.1375   -3.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1245    3.8631   -2.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3254    2.4134   -4.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3219    2.3376   -1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2613    0.3237    1.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9202    1.4129    3.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5236    4.8951    3.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    3.4827    4.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2834    4.6374    3.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0597    4.4272    1.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6742    2.8185   -1.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
  8 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 42 43  1  0
 43 44  2  0
  9  3  1  0
 18 10  1  0
 29 21  1  0
 42 34  1  0
 43  7  1  0
 30 17  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  6 49  1  0
 13 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 16 54  1  0
 23 55  1  0
 25 56  1  0
 25 57  1  0
 25 58  1  0
 26 59  1  0
 28 60  1  0
 36 61  1  0
 38 62  1  0
 38 63  1  0
 38 64  1  0
 39 65  1  0
 41 66  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      16.004   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.464   8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.680   2.358   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.671   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.671   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      13.337  10.780   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       8.002  10.780   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      13.337   4.620   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      10.669  10.780   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       5.110   7.072   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      11.000   3.740   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3   43                                                            
CONECT    4   44                                                            
CONECT    5    9   11                                                       
CONECT    6   10   12                                                       
CONECT    7   13   15                                                       
CONECT    8   14   16                                                       
CONECT    9    1    5   27                                                  
CONECT   10    2    6   28                                                  
CONECT   11    5   19   33                                                  
CONECT   12    6   20   34                                                  
CONECT   13    7   17   35                                                  
CONECT   14    8   18   36                                                  
CONECT   15    7   21   43                                                  
CONECT   16    8   22   44                                                  
CONECT   17   13   23   29                                                  
CONECT   18   14   24   30                                                  
CONECT   19   11   25   29                                                  
CONECT   20   12   26   30                                                  
CONECT   21   15   22   23                                                  
CONECT   22   16   21   24                                                  
CONECT   23   17   21   31                                                  
CONECT   24   18   22   32                                                  
CONECT   25   19   27   31                                                  
CONECT   26   20   28   32                                                  
CONECT   27    9   25   37                                                  
CONECT   28   10   26   38                                                  
CONECT   29   17   19   39                                                  
CONECT   30   18   20   40                                                  
CONECT   31   23   25   41                                                  
CONECT   32   24   26   42                                                  
CONECT   33   11                                                            
CONECT   34   12                                                            
CONECT   35   13                                                            
CONECT   36   14                                                            
CONECT   37   27                                                            
CONECT   38   28                                                            
CONECT   39   29                                                            
CONECT   40   30                                                            
CONECT   41   31                                                            
CONECT   42   32                                                            
CONECT   43    3   15                                                       
CONECT   44    4   16                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   98    0
END

COMPND    HMDB0034314
HETATM    1  C1  UNL     1       0.007  -4.173  -2.998  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.012  -3.353  -1.887  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.869  -2.294  -1.649  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.828  -1.991  -2.586  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.722  -0.945  -2.416  1.00  0.00           C  
HETATM    6  O2  UNL     1       3.686  -0.634  -3.350  1.00  0.00           O  
HETATM    7  C5  UNL     1       2.644  -0.183  -1.268  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.689  -0.468  -0.312  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.814  -1.521  -0.516  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.158  -1.769   0.513  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.093  -2.616   1.563  1.00  0.00           C  
HETATM   12  O3  UNL     1       1.311  -3.276   1.675  1.00  0.00           O  
HETATM   13  C10 UNL     1       1.605  -4.149   2.734  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.905  -2.784   2.493  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.121  -2.140   2.403  1.00  0.00           C  
HETATM   16  O4  UNL     1      -3.103  -2.323   3.345  1.00  0.00           O  
HETATM   17  C13 UNL     1      -2.371  -1.280   1.334  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.368  -1.105   0.388  1.00  0.00           C  
HETATM   19  C15 UNL     1      -1.643  -0.195  -0.735  1.00  0.00           C  
HETATM   20  O5  UNL     1      -0.758  -0.028  -1.588  1.00  0.00           O  
HETATM   21  C16 UNL     1      -2.909   0.497  -0.862  1.00  0.00           C  
HETATM   22  C17 UNL     1      -3.180   1.351  -1.907  1.00  0.00           C  
HETATM   23  O6  UNL     1      -2.213   1.558  -2.874  1.00  0.00           O  
HETATM   24  C18 UNL     1      -4.388   2.007  -2.021  1.00  0.00           C  
HETATM   25  C19 UNL     1      -4.658   2.924  -3.159  1.00  0.00           C  
HETATM   26  C20 UNL     1      -5.371   1.825  -1.081  1.00  0.00           C  
HETATM   27  C21 UNL     1      -5.106   0.961  -0.016  1.00  0.00           C  
HETATM   28  O7  UNL     1      -6.114   0.811   0.896  1.00  0.00           O  
HETATM   29  C22 UNL     1      -3.907   0.310   0.097  1.00  0.00           C  
HETATM   30  C23 UNL     1      -3.645  -0.585   1.208  1.00  0.00           C  
HETATM   31  O8  UNL     1      -4.475  -0.820   2.121  1.00  0.00           O  
HETATM   32  C24 UNL     1       1.635   0.369   0.904  1.00  0.00           C  
HETATM   33  O9  UNL     1       0.768   0.086   1.740  1.00  0.00           O  
HETATM   34  C25 UNL     1       2.541   1.473   1.135  1.00  0.00           C  
HETATM   35  C26 UNL     1       2.511   2.263   2.255  1.00  0.00           C  
HETATM   36  O10 UNL     1       1.612   2.076   3.265  1.00  0.00           O  
HETATM   37  C27 UNL     1       3.421   3.324   2.421  1.00  0.00           C  
HETATM   38  C28 UNL     1       3.326   4.134   3.659  1.00  0.00           C  
HETATM   39  C29 UNL     1       4.356   3.597   1.478  1.00  0.00           C  
HETATM   40  C30 UNL     1       4.411   2.803   0.319  1.00  0.00           C  
HETATM   41  O11 UNL     1       5.376   3.143  -0.576  1.00  0.00           O  
HETATM   42  C31 UNL     1       3.519   1.772   0.168  1.00  0.00           C  
HETATM   43  C32 UNL     1       3.568   0.943  -1.034  1.00  0.00           C  
HETATM   44  O12 UNL     1       4.400   1.140  -1.934  1.00  0.00           O  
HETATM   45  H1  UNL     1      -0.205  -3.653  -3.954  1.00  0.00           H  
HETATM   46  H2  UNL     1      -0.734  -4.985  -2.832  1.00  0.00           H  
HETATM   47  H3  UNL     1       0.998  -4.687  -3.063  1.00  0.00           H  
HETATM   48  H4  UNL     1       1.877  -2.599  -3.483  1.00  0.00           H  
HETATM   49  H5  UNL     1       3.840  -1.109  -4.214  1.00  0.00           H  
HETATM   50  H6  UNL     1       1.301  -3.757   3.724  1.00  0.00           H  
HETATM   51  H7  UNL     1       2.694  -4.345   2.805  1.00  0.00           H  
HETATM   52  H8  UNL     1       1.060  -5.106   2.593  1.00  0.00           H  
HETATM   53  H9  UNL     1      -0.675  -3.464   3.317  1.00  0.00           H  
HETATM   54  H10 UNL     1      -2.922  -2.946   4.120  1.00  0.00           H  
HETATM   55  H11 UNL     1      -2.343   2.165  -3.662  1.00  0.00           H  
HETATM   56  H12 UNL     1      -5.735   3.138  -3.240  1.00  0.00           H  
HETATM   57  H13 UNL     1      -4.124   3.863  -2.973  1.00  0.00           H  
HETATM   58  H14 UNL     1      -4.325   2.413  -4.085  1.00  0.00           H  
HETATM   59  H15 UNL     1      -6.322   2.338  -1.165  1.00  0.00           H  
HETATM   60  H16 UNL     1      -6.261   0.324   1.702  1.00  0.00           H  
HETATM   61  H17 UNL     1       0.920   1.413   3.334  1.00  0.00           H  
HETATM   62  H18 UNL     1       2.524   4.895   3.527  1.00  0.00           H  
HETATM   63  H19 UNL     1       3.088   3.483   4.548  1.00  0.00           H  
HETATM   64  H20 UNL     1       4.283   4.637   3.906  1.00  0.00           H  
HETATM   65  H21 UNL     1       5.060   4.427   1.619  1.00  0.00           H  
HETATM   66  H22 UNL     1       5.674   2.818  -1.439  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3
CONECT    3    4    4    9
CONECT    4    5   48
CONECT    5    6    7    7
CONECT    6   49
CONECT    7    8   43
CONECT    8    9    9   32
CONECT    9   10
CONECT   10   11   11   18
CONECT   11   12   14
CONECT   12   13
CONECT   13   50   51   52
CONECT   14   15   15   53
CONECT   15   16   17
CONECT   16   54
CONECT   17   18   18   30
CONECT   18   19
CONECT   19   20   20   21
CONECT   21   22   22   29
CONECT   22   23   24
CONECT   23   55
CONECT   24   25   26   26
CONECT   25   56   57   58
CONECT   26   27   59
CONECT   27   28   29   29
CONECT   28   60
CONECT   29   30
CONECT   30   31   31
CONECT   32   33   33   34
CONECT   34   35   35   42
CONECT   35   36   37
CONECT   36   61
CONECT   37   38   39   39
CONECT   38   62   63   64
CONECT   39   40   65
CONECT   40   41   42   42
CONECT   41   66
CONECT   42   43
CONECT   43   44   44
END

HMDB0034314
     RDKit          3D
Fusaroskyrin
 66 71  0  0  0  0  0  0  0  0999 V2000
    0.0071   -4.1729   -2.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0123   -3.3525   -1.8867 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8693   -2.2938   -1.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8285   -1.9915   -2.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7217   -0.9448   -2.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6865   -0.6341   -3.3497 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6443   -0.1833   -1.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6890   -0.4676   -0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8137   -1.5208   -0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1582   -1.7690    0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0934   -2.6163    1.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3108   -3.2757    1.6752 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6047   -4.1495    2.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9053   -2.7835    2.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1215   -2.1397    2.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -2.3233    3.3453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3708   -1.2803    1.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3684   -1.1047    0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433   -0.1952   -0.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7578   -0.0278   -1.5879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9090    0.4972   -0.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1801    1.3507   -1.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2129    1.5579   -2.8740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3881    2.0066   -2.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6583    2.9239   -3.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3707    1.8248   -1.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1065    0.9615   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1139    0.8111    0.8959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9067    0.3097    0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6453   -0.5847    1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4749   -0.8199    2.1206 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6353    0.3690    0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7676    0.0865    1.7401 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5410    1.4729    1.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5109    2.2634    2.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6121    2.0764    3.2649 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4214    3.3241    2.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3261    4.1341    3.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3555    3.5970    1.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4106    2.8035    0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3755    3.1428   -0.5762 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5186    1.7724    0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5685    0.9426   -1.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    1.1398   -1.9342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2047   -3.6529   -3.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7340   -4.9851   -2.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9981   -4.6872   -3.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8771   -2.5989   -3.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8398   -1.1094   -4.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3009   -3.7573    3.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6939   -4.3450    2.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0598   -5.1058    2.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6750   -3.4640    3.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9223   -2.9460    4.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3431    2.1654   -3.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7351    3.1375   -3.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1245    3.8631   -2.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3254    2.4134   -4.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3219    2.3376   -1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2613    0.3237    1.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9202    1.4129    3.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5236    4.8951    3.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    3.4827    4.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2834    4.6374    3.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0597    4.4272    1.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6742    2.8185   -1.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
  8 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 42 43  1  0
 43 44  2  0
  9  3  1  0
 18 10  1  0
 29 21  1  0
 42 34  1  0
 43  7  1  0
 30 17  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  6 49  1  0
 13 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 16 54  1  0
 23 55  1  0
 25 56  1  0
 25 57  1  0
 25 58  1  0
 26 59  1  0
 28 60  1  0
 36 61  1  0
 38 62  1  0
 38 63  1  0
 38 64  1  0
 39 65  1  0
 41 66  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4,4',5,5',8,8'-Hexahydroxy-2,2'-dimethoxy-7,7'-dimethyl-1,1'-bianthraquinone	HMDB

Chemical Formula

C₃₂H₂₂O₁₂

Average Molecular Weight

598.5099

Monoisotopic Molecular Weight

598.111126168

IUPAC Name

1,4,5-trihydroxy-7-methoxy-2-methyl-8-(4,5,8-trihydroxy-2-methoxy-7-methyl-9,10-dioxo-9,10-dihydroanthracen-1-yl)-9,10-dihydroanthracene-9,10-dione

Traditional Name

1,4,5-trihydroxy-7-methoxy-2-methyl-8-(4,5,8-trihydroxy-2-methoxy-7-methyl-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione

CAS Registry Number

Not Available

SMILES

COC1=C(C2=C(C(O)=C1)C(=O)C1=C(O)C=C(C)C(O)=C1C2=O)C1=C(OC)C=C(O)C2=C1C(=O)C1=C(O)C(C)=CC(O)=C1C2=O

InChI Identifier

InChI=1S/C32H22O12/c1-9-5-11(33)19-25(27(9)37)31(41)23-17(29(19)39)13(35)7-15(43-3)21(23)22-16(44-4)8-14(36)18-24(22)32(42)26-20(30(18)40)12(34)6-10(2)28(26)38/h5-8,33-38H,1-4H3

InChI Key

KWJYPXPZYJXQFD-UHFFFAOYSA-N

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

9,10-anthraquinone
Anthraquinone
Biphenol
Anisole
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Vinylogous acid
Ketone
Polyol
Ether
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0034314)

Cellular substructure

Membrane (HMDB: HMDB0034314)

Source

Exogenous

Food

Food (HMDB: HMDB0034314)

Not Available

Nutrient (HMDB: HMDB0034314)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	300 °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	0.06 g/L	ALOGPS
logP	3.72	ALOGPS
logP	8.3	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	8.44	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	208.12 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	156.27 m³·mol⁻¹	ChemAxon
Polarizability	58.48 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	234.732	31661259
DarkChem	[M-H]-	227.674	31661259
DeepCCS	[M+H]+	226.236	30932474
DeepCCS	[M-H]-	224.382	30932474
DeepCCS	[M-2H]-	257.623	30932474
DeepCCS	[M+Na]+	231.977	30932474
AllCCS	[M+H]+	236.5	32859911
AllCCS	[M+H-H2O]+	235.0	32859911
AllCCS	[M+NH4]+	237.9	32859911
AllCCS	[M+Na]+	238.3	32859911
AllCCS	[M-H]-	231.8	32859911
AllCCS	[M+Na-2H]-	232.8	32859911
AllCCS	[M+HCOO]-	234.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fusaroskyrin	COC1=C(C2=C(C(O)=C1)C(=O)C1=C(O)C=C(C)C(O)=C1C2=O)C1=C(OC)C=C(O)C2=C1C(=O)C1=C(O)C(C)=CC(O)=C1C2=O	7005.1	Standard polar	33892256
Fusaroskyrin	COC1=C(C2=C(C(O)=C1)C(=O)C1=C(O)C=C(C)C(O)=C1C2=O)C1=C(OC)C=C(O)C2=C1C(=O)C1=C(O)C(C)=CC(O)=C1C2=O	3138.0	Standard non polar	33892256
Fusaroskyrin	COC1=C(C2=C(C(O)=C1)C(=O)C1=C(O)C=C(C)C(O)=C1C2=O)C1=C(OC)C=C(O)C2=C1C(=O)C1=C(O)C(C)=CC(O)=C1C2=O	5364.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Fusaroskyrin,1TMS,isomer #1	COC1=CC(O)=C2C(=O)C3=C(O)C=C(C)C(O)=C3C(=O)C2=C1C1=C(OC)C=C(O[Si](C)(C)C)C2=C1C(=O)C1=C(O)C(C)=CC(O)=C1C2=O	4970.2	Semi standard non polar	33892256
Fusaroskyrin,1TMS,isomer #2	COC1=CC(O)=C2C(=O)C3=C(O)C=C(C)C(O)=C3C(=O)C2=C1C1=C(OC)C=C(O)C2=C1C(=O)C1=C(O)C(C)=CC(O[Si](C)(C)C)=C1C2=O	4976.8	Semi standard non polar	33892256
Fusaroskyrin,1TMS,isomer #3	COC1=CC(O)=C2C(=O)C3=C(O)C=C(C)C(O)=C3C(=O)C2=C1C1=C(OC)C=C(O)C2=C1C(=O)C1=C(O[Si](C)(C)C)C(C)=CC(O)=C1C2=O	5011.4	Semi standard non polar	33892256
Fusaroskyrin,2TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=C(C)C(O)=C3C(=O)C2=C1C1=C(OC)C=C(O[Si](C)(C)C)C2=C1C(=O)C1=C(O)C(C)=CC(O)=C1C2=O	4828.8	Semi standard non polar	33892256
Fusaroskyrin,2TMS,isomer #2	COC1=CC(O)=C2C(=O)C3=C(O)C=C(C)C(O)=C3C(=O)C2=C1C1=C(OC)C=C(O[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C(C)=CC(O)=C1C2=O	4882.1	Semi standard non polar	33892256
Fusaroskyrin,2TMS,isomer #3	COC1=CC(O)=C2C(=O)C3=C(O)C=C(C)C(O)=C3C(=O)C2=C1C1=C(OC)C=C(O[Si](C)(C)C)C2=C1C(=O)C1=C(O)C(C)=CC(O[Si](C)(C)C)=C1C2=O	4843.3	Semi standard non polar	33892256
Fusaroskyrin,2TMS,isomer #4	COC1=CC(O)=C2C(=O)C3=C(O)C=C(C)C(O[Si](C)(C)C)=C3C(=O)C2=C1C1=C(OC)C=C(O[Si](C)(C)C)C2=C1C(=O)C1=C(O)C(C)=CC(O)=C1C2=O	4885.7	Semi standard non polar	33892256
Fusaroskyrin,2TMS,isomer #5	COC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(C)C(O)=C3C(=O)C2=C1C1=C(OC)C=C(O[Si](C)(C)C)C2=C1C(=O)C1=C(O)C(C)=CC(O)=C1C2=O	4839.7	Semi standard non polar	33892256
Fusaroskyrin,2TMS,isomer #6	COC1=CC(O)=C2C(=O)C3=C(O)C=C(C)C(O)=C3C(=O)C2=C1C1=C(OC)C=C(O)C2=C1C(=O)C1=C(O[Si](C)(C)C)C(C)=CC(O[Si](C)(C)C)=C1C2=O	4876.3	Semi standard non polar	33892256
Fusaroskyrin,2TMS,isomer #7	COC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(C)C(O)=C3C(=O)C2=C1C1=C(OC)C=C(O)C2=C1C(=O)C1=C(O[Si](C)(C)C)C(C)=CC(O)=C1C2=O	4891.6	Semi standard non polar	33892256
Fusaroskyrin,2TMS,isomer #8	COC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(C)C(O)=C3C(=O)C2=C1C1=C(OC)C=C(O)C2=C1C(=O)C1=C(O)C(C)=CC(O[Si](C)(C)C)=C1C2=O	4840.4	Semi standard non polar	33892256
Fusaroskyrin,2TMS,isomer #9	COC1=CC(O)=C2C(=O)C3=C(O)C=C(C)C(O[Si](C)(C)C)=C3C(=O)C2=C1C1=C(OC)C=C(O)C2=C1C(=O)C1=C(O[Si](C)(C)C)C(C)=CC(O)=C1C2=O	4943.4	Semi standard non polar	33892256
Fusaroskyrin,3TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=C(C)C(O)=C3C(=O)C2=C1C1=C(OC)C=C(O[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C(C)=CC(O)=C1C2=O	4819.1	Semi standard non polar	33892256
Fusaroskyrin,3TMS,isomer #10	COC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(C)C(O)=C3C(=O)C2=C1C1=C(OC)C=C(O)C2=C1C(=O)C1=C(O[Si](C)(C)C)C(C)=CC(O[Si](C)(C)C)=C1C2=O	4811.8	Semi standard non polar	33892256
Fusaroskyrin,3TMS,isomer #2	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=C(C)C(O)=C3C(=O)C2=C1C1=C(OC)C=C(O[Si](C)(C)C)C2=C1C(=O)C1=C(O)C(C)=CC(O[Si](C)(C)C)=C1C2=O	4780.3	Semi standard non polar	33892256
Fusaroskyrin,3TMS,isomer #3	COC1=CC(O)=C2C(=O)C3=C(O)C=C(C)C(O)=C3C(=O)C2=C1C1=C(OC)C=C(O[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C(C)=CC(O[Si](C)(C)C)=C1C2=O	4809.8	Semi standard non polar	33892256
Fusaroskyrin,3TMS,isomer #4	COC1=CC(O)=C2C(=O)C3=C(O)C=C(C)C(O[Si](C)(C)C)=C3C(=O)C2=C1C1=C(OC)C=C(O[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C(C)=CC(O)=C1C2=O	4869.2	Semi standard non polar	33892256
Fusaroskyrin,3TMS,isomer #5	COC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(C)C(O)=C3C(=O)C2=C1C1=C(OC)C=C(O[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C(C)=CC(O)=C1C2=O	4820.1	Semi standard non polar	33892256
Fusaroskyrin,3TMS,isomer #6	COC1=CC(O)=C2C(=O)C3=C(O)C=C(C)C(O[Si](C)(C)C)=C3C(=O)C2=C1C1=C(OC)C=C(O[Si](C)(C)C)C2=C1C(=O)C1=C(O)C(C)=CC(O[Si](C)(C)C)=C1C2=O	4823.3	Semi standard non polar	33892256
Fusaroskyrin,3TMS,isomer #7	COC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(C)C(O)=C3C(=O)C2=C1C1=C(OC)C=C(O[Si](C)(C)C)C2=C1C(=O)C1=C(O)C(C)=CC(O[Si](C)(C)C)=C1C2=O	4777.9	Semi standard non polar	33892256
Fusaroskyrin,3TMS,isomer #8	COC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(C)C(O[Si](C)(C)C)=C3C(=O)C2=C1C1=C(OC)C=C(O[Si](C)(C)C)C2=C1C(=O)C1=C(O)C(C)=CC(O)=C1C2=O	4810.6	Semi standard non polar	33892256
Fusaroskyrin,3TMS,isomer #9	COC1=CC(O)=C2C(=O)C3=C(O)C=C(C)C(O[Si](C)(C)C)=C3C(=O)C2=C1C1=C(OC)C=C(O)C2=C1C(=O)C1=C(O[Si](C)(C)C)C(C)=CC(O[Si](C)(C)C)=C1C2=O	4860.3	Semi standard non polar	33892256
Fusaroskyrin,4TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=C(C)C(O)=C3C(=O)C2=C1C1=C(OC)C=C(O[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C(C)=CC(O[Si](C)(C)C)=C1C2=O	4773.8	Semi standard non polar	33892256
Fusaroskyrin,4TMS,isomer #2	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=C(C)C(O[Si](C)(C)C)=C3C(=O)C2=C1C1=C(OC)C=C(O[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C(C)=CC(O)=C1C2=O	4822.5	Semi standard non polar	33892256
Fusaroskyrin,4TMS,isomer #3	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(C)C(O)=C3C(=O)C2=C1C1=C(OC)C=C(O[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C(C)=CC(O)=C1C2=O	4791.9	Semi standard non polar	33892256
Fusaroskyrin,4TMS,isomer #4	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(C)C(O)=C3C(=O)C2=C1C1=C(OC)C=C(O[Si](C)(C)C)C2=C1C(=O)C1=C(O)C(C)=CC(O[Si](C)(C)C)=C1C2=O	4759.5	Semi standard non polar	33892256
Fusaroskyrin,4TMS,isomer #5	COC1=CC(O)=C2C(=O)C3=C(O)C=C(C)C(O[Si](C)(C)C)=C3C(=O)C2=C1C1=C(OC)C=C(O[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C(C)=CC(O[Si](C)(C)C)=C1C2=O	4808.6	Semi standard non polar	33892256
Fusaroskyrin,4TMS,isomer #6	COC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(C)C(O)=C3C(=O)C2=C1C1=C(OC)C=C(O[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C(C)=CC(O[Si](C)(C)C)=C1C2=O	4778.9	Semi standard non polar	33892256
Fusaroskyrin,4TMS,isomer #7	COC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(C)C(O[Si](C)(C)C)=C3C(=O)C2=C1C1=C(OC)C=C(O[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C(C)=CC(O)=C1C2=O	4807.2	Semi standard non polar	33892256
Fusaroskyrin,4TMS,isomer #8	COC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(C)C(O[Si](C)(C)C)=C3C(=O)C2=C1C1=C(OC)C=C(O[Si](C)(C)C)C2=C1C(=O)C1=C(O)C(C)=CC(O[Si](C)(C)C)=C1C2=O	4777.8	Semi standard non polar	33892256
Fusaroskyrin,4TMS,isomer #9	COC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(C)C(O[Si](C)(C)C)=C3C(=O)C2=C1C1=C(OC)C=C(O)C2=C1C(=O)C1=C(O[Si](C)(C)C)C(C)=CC(O[Si](C)(C)C)=C1C2=O	4794.4	Semi standard non polar	33892256
Fusaroskyrin,1TBDMS,isomer #1	COC1=CC(O)=C2C(=O)C3=C(O)C=C(C)C(O)=C3C(=O)C2=C1C1=C(OC)C=C(O[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=C(O)C(C)=CC(O)=C1C2=O	5147.7	Semi standard non polar	33892256
Fusaroskyrin,1TBDMS,isomer #2	COC1=CC(O)=C2C(=O)C3=C(O)C=C(C)C(O)=C3C(=O)C2=C1C1=C(OC)C=C(O)C2=C1C(=O)C1=C(O)C(C)=CC(O[Si](C)(C)C(C)(C)C)=C1C2=O	5147.0	Semi standard non polar	33892256
Fusaroskyrin,1TBDMS,isomer #3	COC1=CC(O)=C2C(=O)C3=C(O)C=C(C)C(O)=C3C(=O)C2=C1C1=C(OC)C=C(O)C2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C(C)=CC(O)=C1C2=O	5195.8	Semi standard non polar	33892256
Fusaroskyrin,2TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=C(C)C(O)=C3C(=O)C2=C1C1=C(OC)C=C(O[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=C(O)C(C)=CC(O)=C1C2=O	5268.8	Semi standard non polar	33892256
Fusaroskyrin,2TBDMS,isomer #2	COC1=CC(O)=C2C(=O)C3=C(O)C=C(C)C(O)=C3C(=O)C2=C1C1=C(OC)C=C(O[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C(C)=CC(O)=C1C2=O	5308.2	Semi standard non polar	33892256
Fusaroskyrin,2TBDMS,isomer #3	COC1=CC(O)=C2C(=O)C3=C(O)C=C(C)C(O)=C3C(=O)C2=C1C1=C(OC)C=C(O[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=C(O)C(C)=CC(O[Si](C)(C)C(C)(C)C)=C1C2=O	5279.7	Semi standard non polar	33892256
Fusaroskyrin,2TBDMS,isomer #4	COC1=CC(O)=C2C(=O)C3=C(O)C=C(C)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2=C1C1=C(OC)C=C(O[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=C(O)C(C)=CC(O)=C1C2=O	5309.6	Semi standard non polar	33892256
Fusaroskyrin,2TBDMS,isomer #5	COC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(C)C(O)=C3C(=O)C2=C1C1=C(OC)C=C(O[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=C(O)C(C)=CC(O)=C1C2=O	5274.2	Semi standard non polar	33892256
Fusaroskyrin,2TBDMS,isomer #6	COC1=CC(O)=C2C(=O)C3=C(O)C=C(C)C(O)=C3C(=O)C2=C1C1=C(OC)C=C(O)C2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C(C)=CC(O[Si](C)(C)C(C)(C)C)=C1C2=O	5302.5	Semi standard non polar	33892256
Fusaroskyrin,2TBDMS,isomer #7	COC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(C)C(O)=C3C(=O)C2=C1C1=C(OC)C=C(O)C2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C(C)=CC(O)=C1C2=O	5315.2	Semi standard non polar	33892256
Fusaroskyrin,2TBDMS,isomer #8	COC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(C)C(O)=C3C(=O)C2=C1C1=C(OC)C=C(O)C2=C1C(=O)C1=C(O)C(C)=CC(O[Si](C)(C)C(C)(C)C)=C1C2=O	5275.1	Semi standard non polar	33892256
Fusaroskyrin,2TBDMS,isomer #9	COC1=CC(O)=C2C(=O)C3=C(O)C=C(C)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2=C1C1=C(OC)C=C(O)C2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C(C)=CC(O)=C1C2=O	5360.3	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 - Fusaroskyrin GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ba-0000490000-f0e96e32722b12df14f8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fusaroskyrin GC-MS (1 TMS) - 70eV, Positive	splash10-0596-0000049000-b19986a5c019c80d6014	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fusaroskyrin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fusaroskyrin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fusaroskyrin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fusaroskyrin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fusaroskyrin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fusaroskyrin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fusaroskyrin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fusaroskyrin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fusaroskyrin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fusaroskyrin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fusaroskyrin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fusaroskyrin GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fusaroskyrin GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fusaroskyrin GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fusaroskyrin GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fusaroskyrin GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fusaroskyrin GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fusaroskyrin GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fusaroskyrin GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fusaroskyrin GC-MS (TMS_3_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fusaroskyrin GC-MS (TMS_3_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fusaroskyrin GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fusaroskyrin GC-MS (TMS_4_2) - 70eV, Positive	Not Available	2021-10-16	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 - Fusaroskyrin 10V, Positive-QTOF	splash10-0002-0000090000-419b731e2d982aa1b3c5	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fusaroskyrin 20V, Positive-QTOF	splash10-0002-0410690000-73480d42f4fafd09bf6c	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fusaroskyrin 40V, Positive-QTOF	splash10-03yi-0011290000-de69778a474f407e1a2f	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fusaroskyrin 10V, Negative-QTOF	splash10-0002-0000090000-9675260ad87adac907dc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fusaroskyrin 20V, Negative-QTOF	splash10-0002-0040090000-17d7c4163cb64a150fc0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fusaroskyrin 40V, Negative-QTOF	splash10-001j-2290460000-8e941e2c9f2fa5a7057e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fusaroskyrin 10V, Positive-QTOF	splash10-0002-0000090000-960fe555960cbd2ff8fb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fusaroskyrin 20V, Positive-QTOF	splash10-0002-0000090000-960fe555960cbd2ff8fb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fusaroskyrin 40V, Positive-QTOF	splash10-0fk9-0100290000-71701dea25c9f9eb6a10	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fusaroskyrin 10V, Negative-QTOF	splash10-0002-0000090000-7e105c0e5405883ddfa0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fusaroskyrin 20V, Negative-QTOF	splash10-0002-0000090000-7e105c0e5405883ddfa0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fusaroskyrin 40V, Negative-QTOF	splash10-0udi-0120290000-cfd885982516ae31fa26	2021-09-23	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

FDB012664

KNApSAcK ID

Not Available

Chemspider ID

30777046

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102146096

PDB ID

Not Available

ChEBI ID

Not Available

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 Fusaroskyrin (HMDB0034314)

MOL for HMDB0034314 (Fusaroskyrin)

3D MOL for HMDB0034314 (Fusaroskyrin)

3D SDF for HMDB0034314 (Fusaroskyrin)

3D-SDF for HMDB0034314 (Fusaroskyrin)

PDB for HMDB0034314 (Fusaroskyrin)

3D PDB for HMDB0034314 (Fusaroskyrin)

SMILES for HMDB0034314 (Fusaroskyrin)

INCHI for HMDB0034314 (Fusaroskyrin)

Structure for HMDB0034314 (Fusaroskyrin)

3D Structure for HMDB0034314 (Fusaroskyrin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra