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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:39:29 UTC

Update Date

2022-03-07 02:52:43 UTC

HMDB ID

HMDB0030865

Secondary Accession Numbers

HMDB30865

Metabolite Identification

Common Name

Rubroskyrin

Description

Rubroskyrin belongs to the class of organic compounds known as hydroxyanthraquinones. Hydroxyanthraquinones are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group. Rubroskyrin is an extremely weak basic (essentially neutral) compound (based on its pKa). Mycotoxin from the common food storage mould Penicillium islandicum.

Structure

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


  Mrv0541 05061305332D          

 42 48  0  0  0  0            999 V2000
    8.5634   -0.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2484    1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1853   -0.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450    2.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    4.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7653   -0.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6592    1.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3872   -0.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6558    3.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3666    4.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274    4.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1690    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4808    3.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327    1.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7490    0.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1528    1.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8950    2.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9558    3.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7166    3.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1365    2.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5471    0.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4842    1.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7165    2.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3547    1.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7200    2.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1308    3.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8072   -1.3281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2416    3.9923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1916    4.0040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7132    5.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1271    1.0189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8984    1.1383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674   -0.3513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1108    2.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4774    4.7096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9992    1.8546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7416    0.7176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8934    1.7626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4916    2.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  6  3  2  0  0  0  0
  7  2  1  0  0  0  0
  7  4  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  5  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 15 12  1  0  0  0  0
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 29 20  1  0  0  0  0
 29 28  1  0  0  0  0
 30  8  2  0  0  0  0
 31  9  1  0  0  0  0
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 34 21  2  0  0  0  0
 35 22  1  0  0  0  0
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 38 25  2  0  0  0  0
 39 26  1  0  0  0  0
 40 27  2  0  0  0  0
 41 28  2  0  0  0  0
 26 42  1  0  0  0  0
 14 42  1  0  0  0  0
 18 42  1  0  0  0  0
M  END

HMDB0030865
     RDKit          3D
Rubroskyrin
 64 70  0  0  0  0  0  0  0  0999 V2000
    7.6804   -0.1340    1.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2949   -0.5954    1.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8474   -1.7703    1.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4732   -2.2024    1.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1361   -3.3391    1.9421 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5494   -1.3424    0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2568   -1.7583    0.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168   -2.9569    0.9408 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4258   -0.8560   -0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9107    0.3701   -0.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1765    0.8001   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    2.0207   -0.5790 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0093   -0.0850    0.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3834    0.2934    0.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7971    1.4378    0.3981 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9659    1.2668   -1.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2427    0.3828   -2.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7556   -0.2951   -1.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0348   -1.2078   -0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0561    0.3553    0.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9143   -1.5730    2.5550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8227   -2.0899    1.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2540   -3.1128    2.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5772   -1.8737    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1907   -0.9178   -0.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0408   -0.1837   -0.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5527    0.8290   -1.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1842    1.0865   -2.6463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3137    1.5815   -1.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1424    2.8062   -1.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1529    3.3590   -2.5664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9246    3.6112   -1.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3186    3.1683   -0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1089    1.6680   -0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5160   -2.4397    2.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1105   -3.6932    1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3934   -3.7859    2.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9875    3.4196    0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2138    1.4291    0.8711 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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  4  6  1  0
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  7  8  1  0
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 42 64  1  0
M  END


  Mrv0541 05061305332D          

 42 48  0  0  0  0            999 V2000
    8.5634   -0.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2484    1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1853   -0.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450    2.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    4.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7653   -0.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6592    1.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3872   -0.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6558    3.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 12  2  0  0  0  0
 23 16  1  0  0  0  0
 24 14  1  0  0  0  0
 24 15  2  0  0  0  0
 25 13  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 27 16  1  0  0  0  0
 27 20  1  0  0  0  0
 28 17  1  0  0  0  0
 29 18  1  0  0  0  0
 29 19  1  0  0  0  0
 29 20  1  0  0  0  0
 29 28  1  0  0  0  0
 30  8  2  0  0  0  0
 31  9  1  0  0  0  0
 32 10  1  0  0  0  0
 33 11  1  0  0  0  0
 34 21  2  0  0  0  0
 35 22  1  0  0  0  0
 36 23  1  0  0  0  0
 37 24  1  0  0  0  0
 38 25  2  0  0  0  0
 39 26  1  0  0  0  0
 40 27  2  0  0  0  0
 41 28  2  0  0  0  0
 26 42  1  0  0  0  0
 14 42  1  0  0  0  0
 18 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030865

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(O)=C2C(=O)C3=C(O)CC(O)C4C5C(O)C(C(=O)C6=C5C(O)=C5C(=O)C(C)=CC(=O)C5=C6O)C34C(=O)C2=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H22O12/c1-6-3-8(31)12-16(22(6)35)25(38)14-15-19-10(33)5-11(34)20-26(39)13-9(32)4-7(2)23(36)18(13)29(42)30(19,20)21(27(15)40)28(41)17(14)24(12)37/h3-4,10,15,19,21,27,32-34,36-38,40H,5H2,1-2H3

> <INCHI_KEY>
VNIPLHKVUIWVEN-UHFFFAOYSA-N

> <FORMULA>
C30H22O12

> <MOLECULAR_WEIGHT>
574.4885

> <EXACT_MASS>
574.111126168

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
54.888219275760335

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,8,12,14,18,25,28-heptahydroxy-6,21-dimethylheptacyclo[14.11.1.0²,¹¹.0²,¹⁵.0⁴,⁹.0¹⁷,²⁶.0¹⁹,²⁴]octacosa-4,6,8,11,17(26),18,21,24-octaene-3,10,20,23,27-pentone

> <ALOGPS_LOGP>
1.86

> <JCHEM_LOGP>
2.8515702030000005

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.235689924677496

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.837986866962026

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8154164783920352

> <JCHEM_POLAR_SURFACE_AREA>
226.95999999999998

> <JCHEM_REFRACTIVITY>
145.5097

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,8,12,14,18,25,28-heptahydroxy-6,21-dimethylheptacyclo[14.11.1.0²,¹¹.0²,¹⁵.0⁴,⁹.0¹⁷,²⁶.0¹⁹,²⁴]octacosa-4,6,8,11,17(26),18,21,24-octaene-3,10,20,23,27-pentone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030865
     RDKit          3D
Rubroskyrin
 64 70  0  0  0  0  0  0  0  0999 V2000
    7.6804   -0.1340    1.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2949   -0.5954    1.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8474   -1.7703    1.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4732   -2.2024    1.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1361   -3.3391    1.9421 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5494   -1.3424    0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2568   -1.7583    0.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168   -2.9569    0.9408 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4258   -0.8560   -0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9107    0.3701   -0.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1765    0.8001   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    2.0207   -0.5790 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0093   -0.0850    0.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3834    0.2934    0.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7971    1.4378    0.3981 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9659    1.2668   -1.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2427    0.3828   -2.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3079    1.0586   -3.2444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7556   -0.2951   -1.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0348   -1.2078   -0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4725   -2.2562    0.0550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3040    0.8605   -0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0561    0.3553    0.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6591    0.5747    1.8363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2806   -0.4108    0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6765   -1.3598    1.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9143   -1.5730    2.5550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8227   -2.0899    1.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2540   -3.1128    2.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5772   -1.8737    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1907   -0.9178   -0.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9663   -0.7337   -1.9419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0408   -0.1837   -0.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5527    0.8290   -1.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1842    1.0865   -2.6463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3137    1.5815   -1.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1424    2.8062   -1.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1529    3.3590   -2.5664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9246    3.6112   -1.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3186    3.1683   -0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9094    3.7680    0.0371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1089    1.6680   -0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3676   -1.0003    1.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0192    0.4695    0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7110    0.5190    2.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5160   -2.4397    2.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1105   -3.6932    1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2677    2.7658   -1.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4357    2.1325   -1.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9289   -0.4076   -2.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3393    1.6946   -3.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5416   -0.8411   -1.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2239   -2.2643    3.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3934   -3.7859    2.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5572   -2.5979    3.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0603   -3.7075    1.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4831   -2.4456   -0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9101   -0.1581   -2.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5553    4.2751   -2.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2694    4.6616   -1.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2015    3.6407   -2.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9875    3.4196    0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7339    4.6997    0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2138    1.4291    0.8711 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  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 14  2  1  0
 42 16  1  0
 13  6  1  0
 36 22  1  0
 20  9  1  0
 42 22  1  0
 33 25  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  3 46  1  0
  8 47  1  0
 12 48  1  0
 16 49  1  0
 17 50  1  0
 18 51  1  0
 19 52  1  0
 27 53  1  0
 29 54  1  0
 29 55  1  0
 29 56  1  0
 30 57  1  0
 32 58  1  0
 38 59  1  0
 39 60  1  0
 39 61  1  0
 40 62  1  0
 41 63  1  0
 42 64  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      15.985  -1.068   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.330   2.118   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.413  -1.774   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.324   4.785   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.244   8.802   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.495  -0.679   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.097   3.453   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.923  -1.384   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.091   6.120   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.018   7.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.704   8.799   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.515   0.101   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.631   6.124   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.701   3.072   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.598   1.197   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.619   1.976   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.404   4.792   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.251   6.135   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.938   7.463   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.721   3.851   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.088   0.807   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.637   3.457   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.026   0.491   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.191   2.682   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.398   7.459   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.804   4.947   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.129   2.366   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.944   4.796   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.711   6.131   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      10.840  -2.479   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.318   7.452   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      11.558   7.474   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       6.931  10.130   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      15.171   1.902   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       5.410   2.125   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       8.899  -0.656   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      13.273   3.777   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       4.624   8.791   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       9.332   3.462   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       6.984   1.340   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       7.268   3.290   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      10.251   4.614   0.000  0.00  0.00           C+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3    6    8                                                       
CONECT    4    7    9                                                       
CONECT    5   10   11                                                       
CONECT    6    1    3   21                                                  
CONECT    7    2    4   22                                                  
CONECT    8    3   12   30                                                  
CONECT    9    4   13   31                                                  
CONECT   10    5   18   32                                                  
CONECT   11    5   19   33                                                  
CONECT   12    8   15   23                                                  
CONECT   13    9   17   25                                                  
CONECT   14   16   24   42                                                  
CONECT   15   12   21   24                                                  
CONECT   16   14   23   27                                                  
CONECT   17   13   22   28                                                  
CONECT   18   10   29   42                                                  
CONECT   19   11   25   29                                                  
CONECT   20   26   27   29                                                  
CONECT   21    6   15   34                                                  
CONECT   22    7   17   35                                                  
CONECT   23   12   16   36                                                  
CONECT   24   14   15   37                                                  
CONECT   25   13   19   38                                                  
CONECT   26   20   39   42                                                  
CONECT   27   16   20   40                                                  
CONECT   28   17   29   41                                                  
CONECT   29   18   19   20   28                                             
CONECT   30    8                                                            
CONECT   31    9                                                            
CONECT   32   10                                                            
CONECT   33   11                                                            
CONECT   34   21                                                            
CONECT   35   22                                                            
CONECT   36   23                                                            
CONECT   37   24                                                            
CONECT   38   25                                                            
CONECT   39   26                                                            
CONECT   40   27                                                            
CONECT   41   28                                                            
CONECT   42   26   14   18                                                  
MASTER        0    0    0    0    0    0    0    0   42    0   96    0
END

COMPND    HMDB0030865
HETATM    1  C1  UNL     1       7.680  -0.134   1.742  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.295  -0.595   1.470  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.847  -1.770   1.836  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.473  -2.202   1.555  1.00  0.00           C  
HETATM    5  O1  UNL     1       4.136  -3.339   1.942  1.00  0.00           O  
HETATM    6  C5  UNL     1       3.549  -1.342   0.856  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.257  -1.758   0.596  1.00  0.00           C  
HETATM    8  O2  UNL     1       1.717  -2.957   0.941  1.00  0.00           O  
HETATM    9  C7  UNL     1       1.426  -0.856  -0.089  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.911   0.370  -0.465  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.177   0.800  -0.221  1.00  0.00           C  
HETATM   12  O3  UNL     1       3.705   2.021  -0.579  1.00  0.00           O  
HETATM   13  C10 UNL     1       4.009  -0.085   0.458  1.00  0.00           C  
HETATM   14  C11 UNL     1       5.383   0.293   0.763  1.00  0.00           C  
HETATM   15  O4  UNL     1       5.797   1.438   0.398  1.00  0.00           O  
HETATM   16  C12 UNL     1       0.966   1.267  -1.186  1.00  0.00           C  
HETATM   17  C13 UNL     1       0.243   0.383  -2.193  1.00  0.00           C  
HETATM   18  O5  UNL     1      -0.308   1.059  -3.244  1.00  0.00           O  
HETATM   19  C14 UNL     1      -0.756  -0.295  -1.303  1.00  0.00           C  
HETATM   20  C15 UNL     1       0.035  -1.208  -0.412  1.00  0.00           C  
HETATM   21  O6  UNL     1      -0.473  -2.256   0.055  1.00  0.00           O  
HETATM   22  C16 UNL     1      -1.304   0.860  -0.487  1.00  0.00           C  
HETATM   23  C17 UNL     1      -2.056   0.355   0.695  1.00  0.00           C  
HETATM   24  O7  UNL     1      -1.659   0.575   1.836  1.00  0.00           O  
HETATM   25  C18 UNL     1      -3.281  -0.411   0.483  1.00  0.00           C  
HETATM   26  C19 UNL     1      -3.676  -1.360   1.426  1.00  0.00           C  
HETATM   27  O8  UNL     1      -2.914  -1.573   2.555  1.00  0.00           O  
HETATM   28  C20 UNL     1      -4.823  -2.090   1.245  1.00  0.00           C  
HETATM   29  C21 UNL     1      -5.254  -3.113   2.257  1.00  0.00           C  
HETATM   30  C22 UNL     1      -5.577  -1.874   0.121  1.00  0.00           C  
HETATM   31  C23 UNL     1      -5.191  -0.918  -0.842  1.00  0.00           C  
HETATM   32  O9  UNL     1      -5.966  -0.734  -1.942  1.00  0.00           O  
HETATM   33  C24 UNL     1      -4.041  -0.184  -0.663  1.00  0.00           C  
HETATM   34  C25 UNL     1      -3.553   0.829  -1.592  1.00  0.00           C  
HETATM   35  O10 UNL     1      -4.184   1.086  -2.646  1.00  0.00           O  
HETATM   36  C26 UNL     1      -2.314   1.581  -1.331  1.00  0.00           C  
HETATM   37  C27 UNL     1      -2.142   2.806  -1.795  1.00  0.00           C  
HETATM   38  O11 UNL     1      -3.153   3.359  -2.566  1.00  0.00           O  
HETATM   39  C28 UNL     1      -0.925   3.611  -1.524  1.00  0.00           C  
HETATM   40  C29 UNL     1      -0.319   3.168  -0.207  1.00  0.00           C  
HETATM   41  O12 UNL     1       0.909   3.768   0.037  1.00  0.00           O  
HETATM   42  C30 UNL     1      -0.109   1.668  -0.179  1.00  0.00           C  
HETATM   43  H1  UNL     1       8.368  -1.000   1.838  1.00  0.00           H  
HETATM   44  H2  UNL     1       8.019   0.470   0.882  1.00  0.00           H  
HETATM   45  H3  UNL     1       7.711   0.519   2.641  1.00  0.00           H  
HETATM   46  H4  UNL     1       6.516  -2.440   2.362  1.00  0.00           H  
HETATM   47  H5  UNL     1       2.111  -3.693   1.402  1.00  0.00           H  
HETATM   48  H6  UNL     1       3.268   2.766  -1.059  1.00  0.00           H  
HETATM   49  H7  UNL     1       1.436   2.133  -1.654  1.00  0.00           H  
HETATM   50  H8  UNL     1       0.929  -0.408  -2.572  1.00  0.00           H  
HETATM   51  H9  UNL     1       0.339   1.695  -3.640  1.00  0.00           H  
HETATM   52  H10 UNL     1      -1.542  -0.841  -1.848  1.00  0.00           H  
HETATM   53  H11 UNL     1      -3.224  -2.264   3.220  1.00  0.00           H  
HETATM   54  H12 UNL     1      -4.393  -3.786   2.530  1.00  0.00           H  
HETATM   55  H13 UNL     1      -5.557  -2.598   3.201  1.00  0.00           H  
HETATM   56  H14 UNL     1      -6.060  -3.707   1.815  1.00  0.00           H  
HETATM   57  H15 UNL     1      -6.483  -2.446  -0.029  1.00  0.00           H  
HETATM   58  H16 UNL     1      -5.910  -0.158  -2.712  1.00  0.00           H  
HETATM   59  H17 UNL     1      -3.555   4.275  -2.344  1.00  0.00           H  
HETATM   60  H18 UNL     1      -1.269   4.662  -1.368  1.00  0.00           H  
HETATM   61  H19 UNL     1      -0.202   3.641  -2.347  1.00  0.00           H  
HETATM   62  H20 UNL     1      -0.988   3.420   0.637  1.00  0.00           H  
HETATM   63  H21 UNL     1       0.734   4.700   0.375  1.00  0.00           H  
HETATM   64  H22 UNL     1       0.214   1.429   0.871  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3    3   14
CONECT    3    4   46
CONECT    4    5    5    6
CONECT    6    7    7   13
CONECT    7    8    9
CONECT    8   47
CONECT    9   10   10   20
CONECT   10   11   16
CONECT   11   12   13   13
CONECT   12   48
CONECT   13   14
CONECT   14   15   15
CONECT   16   17   42   49
CONECT   17   18   19   50
CONECT   18   51
CONECT   19   20   22   52
CONECT   20   21   21
CONECT   22   23   36   42
CONECT   23   24   24   25
CONECT   25   26   26   33
CONECT   26   27   28
CONECT   27   53
CONECT   28   29   30   30
CONECT   29   54   55   56
CONECT   30   31   57
CONECT   31   32   33   33
CONECT   32   58
CONECT   33   34
CONECT   34   35   35   36
CONECT   36   37   37
CONECT   37   38   39
CONECT   38   59
CONECT   39   40   60   61
CONECT   40   41   42   62
CONECT   41   63
CONECT   42   64
END

HMDB0030865
     RDKit          3D
Rubroskyrin
 64 70  0  0  0  0  0  0  0  0999 V2000
    7.6804   -0.1340    1.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2949   -0.5954    1.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8474   -1.7703    1.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4732   -2.2024    1.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1361   -3.3391    1.9421 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5494   -1.3424    0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2568   -1.7583    0.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168   -2.9569    0.9408 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4258   -0.8560   -0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9107    0.3701   -0.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1765    0.8001   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    2.0207   -0.5790 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0093   -0.0850    0.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3834    0.2934    0.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7971    1.4378    0.3981 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9659    1.2668   -1.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2427    0.3828   -2.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3079    1.0586   -3.2444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7556   -0.2951   -1.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0348   -1.2078   -0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4725   -2.2562    0.0550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3040    0.8605   -0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0561    0.3553    0.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6591    0.5747    1.8363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2806   -0.4108    0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6765   -1.3598    1.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9143   -1.5730    2.5550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8227   -2.0899    1.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2540   -3.1128    2.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5772   -1.8737    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1907   -0.9178   -0.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9663   -0.7337   -1.9419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0408   -0.1837   -0.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5527    0.8290   -1.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1842    1.0865   -2.6463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3137    1.5815   -1.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1424    2.8062   -1.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1529    3.3590   -2.5664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9246    3.6112   -1.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3186    3.1683   -0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9094    3.7680    0.0371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1089    1.6680   -0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3676   -1.0003    1.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0192    0.4695    0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7110    0.5190    2.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5160   -2.4397    2.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1105   -3.6932    1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2677    2.7658   -1.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4357    2.1325   -1.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9289   -0.4076   -2.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3393    1.6946   -3.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5416   -0.8411   -1.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2239   -2.2643    3.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3934   -3.7859    2.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5572   -2.5979    3.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0603   -3.7075    1.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4831   -2.4456   -0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9101   -0.1581   -2.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5553    4.2751   -2.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2694    4.6616   -1.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2015    3.6407   -2.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9875    3.4196    0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7339    4.6997    0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2138    1.4291    0.8711 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  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 14  2  1  0
 42 16  1  0
 13  6  1  0
 36 22  1  0
 20  9  1  0
 42 22  1  0
 33 25  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  3 46  1  0
  8 47  1  0
 12 48  1  0
 16 49  1  0
 17 50  1  0
 18 51  1  0
 19 52  1  0
 27 53  1  0
 29 54  1  0
 29 55  1  0
 29 56  1  0
 30 57  1  0
 32 58  1  0
 38 59  1  0
 39 60  1  0
 39 61  1  0
 40 62  1  0
 41 63  1  0
 42 64  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(-)-Ruboskyrin	HMDB
(-)-Rubroskyrin	HMDB
Rubroskyrin (-)	HMDB

Chemical Formula

C₃₀H₂₂O₁₂

Average Molecular Weight

574.4885

Monoisotopic Molecular Weight

574.111126168

IUPAC Name

5,8,12,14,18,25,28-heptahydroxy-6,21-dimethylheptacyclo[14.11.1.0²,¹¹.0²,¹⁵.0⁴,⁹.0¹⁷,²⁶.0¹⁹,²⁴]octacosa-4,6,8,11,17(26),18,21,24-octaene-3,10,20,23,27-pentone

Traditional Name

5,8,12,14,18,25,28-heptahydroxy-6,21-dimethylheptacyclo[14.11.1.0²,¹¹.0²,¹⁵.0⁴,⁹.0¹⁷,²⁶.0¹⁹,²⁴]octacosa-4,6,8,11,17(26),18,21,24-octaene-3,10,20,23,27-pentone

CAS Registry Number

21884-47-9

SMILES

CC1=CC(O)=C2C(=O)C3=C(O)CC(O)C4C5C(O)C(C(=O)C6=C5C(O)=C5C(=O)C(C)=CC(=O)C5=C6O)C34C(=O)C2=C1O

InChI Identifier

InChI=1S/C30H22O12/c1-6-3-8(31)12-16(22(6)35)25(38)14-15-19-10(33)5-11(34)20-26(39)13-9(32)4-7(2)23(36)18(13)29(42)30(19,20)21(27(15)40)28(41)17(14)24(12)37/h3-4,10,15,19,21,27,32-34,36-38,40H,5H2,1-2H3

InChI Key

VNIPLHKVUIWVEN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxyanthraquinones. Hydroxyanthraquinones are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Hydroxyanthraquinones

Alternative Parents

Substituents

Hydroxyanthraquinone
Naphthalene
Tetralin
Quinone
Aryl ketone
Aryl alkyl ketone
1-hydroxy-2-unsubstituted benzenoid
Cyclic alcohol
Vinylogous acid
Secondary alcohol
Ketone
Polyol
Enol
Organic oxide
Alcohol
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	289 - 290 °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	1.38 g/L	ALOGPS
logP	1.86	ALOGPS
logP	2.85	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	6.84	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	226.96 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	145.51 m³·mol⁻¹	ChemAxon
Polarizability	54.89 Å³	ChemAxon
Number of Rings	7	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]+	230.26	31661259
DarkChem	[M-H]-	220.105	31661259
DeepCCS	[M-2H]-	255.361	30932474
DeepCCS	[M+Na]+	229.954	30932474
AllCCS	[M+H]+	227.2	32859911
AllCCS	[M+H-H2O]+	225.7	32859911
AllCCS	[M+NH4]+	228.5	32859911
AllCCS	[M+Na]+	228.9	32859911
AllCCS	[M-H]-	230.4	32859911
AllCCS	[M+Na-2H]-	231.7	32859911
AllCCS	[M+HCOO]-	233.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Rubroskyrin	CC1=CC(O)=C2C(=O)C3=C(O)CC(O)C4C5C(O)C(C(=O)C6=C5C(O)=C5C(=O)C(C)=CC(=O)C5=C6O)C34C(=O)C2=C1O	6626.5	Standard polar	33892256
Rubroskyrin	CC1=CC(O)=C2C(=O)C3=C(O)CC(O)C4C5C(O)C(C(=O)C6=C5C(O)=C5C(=O)C(C)=CC(=O)C5=C6O)C34C(=O)C2=C1O	3953.9	Standard non polar	33892256
Rubroskyrin	CC1=CC(O)=C2C(=O)C3=C(O)CC(O)C4C5C(O)C(C(=O)C6=C5C(O)=C5C(=O)C(C)=CC(=O)C5=C6O)C34C(=O)C2=C1O	5299.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Rubroskyrin,1TMS,isomer #1	CC1=CC(=O)C2=C(O)C3=C(C(O)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=C(O)C(C)=CC(O[Si](C)(C)C)=C4C(=O)C2=C(O)CC(O)C13	5236.0	Semi standard non polar	33892256
Rubroskyrin,1TMS,isomer #2	CC1=CC(=O)C2=C(O)C3=C(C(O)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=C(O)C(C)=CC(O)=C4C(=O)C2=C(O[Si](C)(C)C)CC(O)C13	5187.4	Semi standard non polar	33892256
Rubroskyrin,1TMS,isomer #3	CC1=CC(=O)C2=C(O)C3=C(C(O)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=C(O)C(C)=CC(O)=C4C(=O)C2=C(O)CC(O[Si](C)(C)C)C13	5235.2	Semi standard non polar	33892256
Rubroskyrin,1TMS,isomer #4	CC1=CC(=O)C2=C(O)C3=C(C(O)=C2C1=O)C1C(O[Si](C)(C)C)C(C3=O)C23C(=O)C4=C(O)C(C)=CC(O)=C4C(=O)C2=C(O)CC(O)C13	5207.5	Semi standard non polar	33892256
Rubroskyrin,1TMS,isomer #5	CC1=CC(=O)C2=C(O)C3=C(C(O[Si](C)(C)C)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=C(O)C(C)=CC(O)=C4C(=O)C2=C(O)CC(O)C13	5246.7	Semi standard non polar	33892256
Rubroskyrin,1TMS,isomer #6	CC1=CC(=O)C2=C(O[Si](C)(C)C)C3=C(C(O)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=C(O)C(C)=CC(O)=C4C(=O)C2=C(O)CC(O)C13	5224.1	Semi standard non polar	33892256
Rubroskyrin,1TMS,isomer #7	CC1=CC(=O)C2=C(O)C3=C(C(O)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=C(O[Si](C)(C)C)C(C)=CC(O)=C4C(=O)C2=C(O)CC(O)C13	5278.0	Semi standard non polar	33892256
Rubroskyrin,2TMS,isomer #1	CC1=CC(=O)C2=C(O[Si](C)(C)C)C3=C(C(O)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=C(O)C(C)=CC(O[Si](C)(C)C)=C4C(=O)C2=C(O)CC(O)C13	5163.6	Semi standard non polar	33892256
Rubroskyrin,2TMS,isomer #10	CC1=CC(=O)C2=C(O)C3=C(C(O)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=C(O[Si](C)(C)C)C(C)=CC(O)=C4C(=O)C2=C(O[Si](C)(C)C)CC(O)C13	5180.1	Semi standard non polar	33892256
Rubroskyrin,2TMS,isomer #11	CC1=CC(=O)C2=C(O)C3=C(C(O)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=C(O)C(C)=CC(O)=C4C(=O)C2=C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C13	5074.7	Semi standard non polar	33892256
Rubroskyrin,2TMS,isomer #12	CC1=CC(=O)C2=C(O[Si](C)(C)C)C3=C(C(O)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=C(O)C(C)=CC(O)=C4C(=O)C2=C(O)CC(O[Si](C)(C)C)C13	5122.4	Semi standard non polar	33892256
Rubroskyrin,2TMS,isomer #13	CC1=CC(=O)C2=C(O)C3=C(C(O[Si](C)(C)C)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=C(O)C(C)=CC(O)=C4C(=O)C2=C(O)CC(O[Si](C)(C)C)C13	5130.3	Semi standard non polar	33892256
Rubroskyrin,2TMS,isomer #14	CC1=CC(=O)C2=C(O)C3=C(C(O)=C2C1=O)C1C(O[Si](C)(C)C)C(C3=O)C23C(=O)C4=C(O)C(C)=CC(O)=C4C(=O)C2=C(O)CC(O[Si](C)(C)C)C13	5064.2	Semi standard non polar	33892256
Rubroskyrin,2TMS,isomer #15	CC1=CC(=O)C2=C(O)C3=C(C(O)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=C(O[Si](C)(C)C)C(C)=CC(O)=C4C(=O)C2=C(O)CC(O[Si](C)(C)C)C13	5208.9	Semi standard non polar	33892256
Rubroskyrin,2TMS,isomer #16	CC1=CC(=O)C2=C(O[Si](C)(C)C)C3=C(C(O)=C2C1=O)C1C(O[Si](C)(C)C)C(C3=O)C23C(=O)C4=C(O)C(C)=CC(O)=C4C(=O)C2=C(O)CC(O)C13	5105.1	Semi standard non polar	33892256
Rubroskyrin,2TMS,isomer #17	CC1=CC(=O)C2=C(O)C3=C(C(O[Si](C)(C)C)=C2C1=O)C1C(O[Si](C)(C)C)C(C3=O)C23C(=O)C4=C(O)C(C)=CC(O)=C4C(=O)C2=C(O)CC(O)C13	5098.3	Semi standard non polar	33892256
Rubroskyrin,2TMS,isomer #18	CC1=CC(=O)C2=C(O)C3=C(C(O)=C2C1=O)C1C(O[Si](C)(C)C)C(C3=O)C23C(=O)C4=C(O[Si](C)(C)C)C(C)=CC(O)=C4C(=O)C2=C(O)CC(O)C13	5173.7	Semi standard non polar	33892256
Rubroskyrin,2TMS,isomer #19	CC1=CC(=O)C2=C(O[Si](C)(C)C)C3=C(C(O[Si](C)(C)C)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=C(O)C(C)=CC(O)=C4C(=O)C2=C(O)CC(O)C13	5138.6	Semi standard non polar	33892256
Rubroskyrin,2TMS,isomer #2	CC1=CC(=O)C2=C(O)C3=C(C(O[Si](C)(C)C)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=C(O)C(C)=CC(O[Si](C)(C)C)=C4C(=O)C2=C(O)CC(O)C13	5164.6	Semi standard non polar	33892256
Rubroskyrin,2TMS,isomer #20	CC1=CC(=O)C2=C(O)C3=C(C(O[Si](C)(C)C)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=C(O[Si](C)(C)C)C(C)=CC(O)=C4C(=O)C2=C(O)CC(O)C13	5219.6	Semi standard non polar	33892256
Rubroskyrin,2TMS,isomer #21	CC1=CC(=O)C2=C(O[Si](C)(C)C)C3=C(C(O)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=C(O[Si](C)(C)C)C(C)=CC(O)=C4C(=O)C2=C(O)CC(O)C13	5209.2	Semi standard non polar	33892256
Rubroskyrin,2TMS,isomer #3	CC1=CC(=O)C2=C(O)C3=C(C(O)=C2C1=O)C1C(O[Si](C)(C)C)C(C3=O)C23C(=O)C4=C(O)C(C)=CC(O[Si](C)(C)C)=C4C(=O)C2=C(O)CC(O)C13	5106.4	Semi standard non polar	33892256
Rubroskyrin,2TMS,isomer #4	CC1=CC(=O)C2=C(O)C3=C(C(O)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=C(O[Si](C)(C)C)C(C)=CC(O[Si](C)(C)C)=C4C(=O)C2=C(O)CC(O)C13	5209.3	Semi standard non polar	33892256
Rubroskyrin,2TMS,isomer #5	CC1=CC(=O)C2=C(O)C3=C(C(O)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=C(O)C(C)=CC(O[Si](C)(C)C)=C4C(=O)C2=C(O[Si](C)(C)C)CC(O)C13	5136.6	Semi standard non polar	33892256
Rubroskyrin,2TMS,isomer #6	CC1=CC(=O)C2=C(O)C3=C(C(O)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=C(O)C(C)=CC(O[Si](C)(C)C)=C4C(=O)C2=C(O)CC(O[Si](C)(C)C)C13	5145.2	Semi standard non polar	33892256
Rubroskyrin,2TMS,isomer #7	CC1=CC(=O)C2=C(O[Si](C)(C)C)C3=C(C(O)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=C(O)C(C)=CC(O)=C4C(=O)C2=C(O[Si](C)(C)C)CC(O)C13	5087.5	Semi standard non polar	33892256
Rubroskyrin,2TMS,isomer #8	CC1=CC(=O)C2=C(O)C3=C(C(O[Si](C)(C)C)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=C(O)C(C)=CC(O)=C4C(=O)C2=C(O[Si](C)(C)C)CC(O)C13	5085.7	Semi standard non polar	33892256
Rubroskyrin,2TMS,isomer #9	CC1=CC(=O)C2=C(O)C3=C(C(O)=C2C1=O)C1C(O[Si](C)(C)C)C(C3=O)C23C(=O)C4=C(O)C(C)=CC(O)=C4C(=O)C2=C(O[Si](C)(C)C)CC(O)C13	5032.8	Semi standard non polar	33892256
Rubroskyrin,3TMS,isomer #1	CC1=CC(=O)C2=C(O[Si](C)(C)C)C3=C(C(O[Si](C)(C)C)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=C(O)C(C)=CC(O[Si](C)(C)C)=C4C(=O)C2=C(O)CC(O)C13	5031.0	Semi standard non polar	33892256
Rubroskyrin,3TMS,isomer #10	CC1=CC(=O)C2=C(O)C3=C(C(O)=C2C1=O)C1C(O[Si](C)(C)C)C(C3=O)C23C(=O)C4=C(O[Si](C)(C)C)C(C)=CC(O[Si](C)(C)C)=C4C(=O)C2=C(O)CC(O)C13	5055.6	Semi standard non polar	33892256
Rubroskyrin,3TMS,isomer #11	CC1=CC(=O)C2=C(O)C3=C(C(O)=C2C1=O)C1C(O[Si](C)(C)C)C(C3=O)C23C(=O)C4=C(O)C(C)=CC(O[Si](C)(C)C)=C4C(=O)C2=C(O[Si](C)(C)C)CC(O)C13	4944.8	Semi standard non polar	33892256
Rubroskyrin,3TMS,isomer #12	CC1=CC(=O)C2=C(O)C3=C(C(O)=C2C1=O)C1C(O[Si](C)(C)C)C(C3=O)C23C(=O)C4=C(O)C(C)=CC(O[Si](C)(C)C)=C4C(=O)C2=C(O)CC(O[Si](C)(C)C)C13	4956.6	Semi standard non polar	33892256
Rubroskyrin,3TMS,isomer #13	CC1=CC(=O)C2=C(O)C3=C(C(O)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=C(O[Si](C)(C)C)C(C)=CC(O[Si](C)(C)C)=C4C(=O)C2=C(O[Si](C)(C)C)CC(O)C13	5087.8	Semi standard non polar	33892256
Rubroskyrin,3TMS,isomer #14	CC1=CC(=O)C2=C(O)C3=C(C(O)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=C(O[Si](C)(C)C)C(C)=CC(O[Si](C)(C)C)=C4C(=O)C2=C(O)CC(O[Si](C)(C)C)C13	5095.2	Semi standard non polar	33892256
Rubroskyrin,3TMS,isomer #15	CC1=CC(=O)C2=C(O)C3=C(C(O)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=C(O)C(C)=CC(O[Si](C)(C)C)=C4C(=O)C2=C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C13	4991.0	Semi standard non polar	33892256
Rubroskyrin,3TMS,isomer #16	CC1=CC(=O)C2=C(O[Si](C)(C)C)C3=C(C(O[Si](C)(C)C)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=C(O)C(C)=CC(O)=C4C(=O)C2=C(O[Si](C)(C)C)CC(O)C13	4973.4	Semi standard non polar	33892256
Rubroskyrin,3TMS,isomer #17	CC1=CC(=O)C2=C(O[Si](C)(C)C)C3=C(C(O)=C2C1=O)C1C(O[Si](C)(C)C)C(C3=O)C23C(=O)C4=C(O)C(C)=CC(O)=C4C(=O)C2=C(O[Si](C)(C)C)CC(O)C13	4891.2	Semi standard non polar	33892256
Rubroskyrin,3TMS,isomer #18	CC1=CC(=O)C2=C(O[Si](C)(C)C)C3=C(C(O)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=C(O[Si](C)(C)C)C(C)=CC(O)=C4C(=O)C2=C(O[Si](C)(C)C)CC(O)C13	5060.8	Semi standard non polar	33892256
Rubroskyrin,3TMS,isomer #19	CC1=CC(=O)C2=C(O[Si](C)(C)C)C3=C(C(O)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=C(O)C(C)=CC(O)=C4C(=O)C2=C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C13	4910.0	Semi standard non polar	33892256
Rubroskyrin,3TMS,isomer #2	CC1=CC(=O)C2=C(O[Si](C)(C)C)C3=C(C(O)=C2C1=O)C1C(O[Si](C)(C)C)C(C3=O)C23C(=O)C4=C(O)C(C)=CC(O[Si](C)(C)C)=C4C(=O)C2=C(O)CC(O)C13	4978.8	Semi standard non polar	33892256
Rubroskyrin,3TMS,isomer #20	CC1=CC(=O)C2=C(O)C3=C(C(O[Si](C)(C)C)=C2C1=O)C1C(O[Si](C)(C)C)C(C3=O)C23C(=O)C4=C(O)C(C)=CC(O)=C4C(=O)C2=C(O[Si](C)(C)C)CC(O)C13	4876.8	Semi standard non polar	33892256
Rubroskyrin,3TMS,isomer #21	CC1=CC(=O)C2=C(O)C3=C(C(O[Si](C)(C)C)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=C(O[Si](C)(C)C)C(C)=CC(O)=C4C(=O)C2=C(O[Si](C)(C)C)CC(O)C13	5058.6	Semi standard non polar	33892256
Rubroskyrin,3TMS,isomer #22	CC1=CC(=O)C2=C(O)C3=C(C(O[Si](C)(C)C)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=C(O)C(C)=CC(O)=C4C(=O)C2=C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C13	4909.5	Semi standard non polar	33892256
Rubroskyrin,3TMS,isomer #23	CC1=CC(=O)C2=C(O)C3=C(C(O)=C2C1=O)C1C(O[Si](C)(C)C)C(C3=O)C23C(=O)C4=C(O[Si](C)(C)C)C(C)=CC(O)=C4C(=O)C2=C(O[Si](C)(C)C)CC(O)C13	4990.2	Semi standard non polar	33892256
Rubroskyrin,3TMS,isomer #24	CC1=CC(=O)C2=C(O)C3=C(C(O)=C2C1=O)C1C(O[Si](C)(C)C)C(C3=O)C23C(=O)C4=C(O)C(C)=CC(O)=C4C(=O)C2=C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C13	4851.0	Semi standard non polar	33892256
Rubroskyrin,3TMS,isomer #25	CC1=CC(=O)C2=C(O)C3=C(C(O)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=C(O[Si](C)(C)C)C(C)=CC(O)=C4C(=O)C2=C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C13	5033.5	Semi standard non polar	33892256
Rubroskyrin,3TMS,isomer #26	CC1=CC(=O)C2=C(O[Si](C)(C)C)C3=C(C(O[Si](C)(C)C)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=C(O)C(C)=CC(O)=C4C(=O)C2=C(O)CC(O[Si](C)(C)C)C13	4967.4	Semi standard non polar	33892256
Rubroskyrin,3TMS,isomer #27	CC1=CC(=O)C2=C(O[Si](C)(C)C)C3=C(C(O)=C2C1=O)C1C(O[Si](C)(C)C)C(C3=O)C23C(=O)C4=C(O)C(C)=CC(O)=C4C(=O)C2=C(O)CC(O[Si](C)(C)C)C13	4899.0	Semi standard non polar	33892256
Rubroskyrin,3TMS,isomer #28	CC1=CC(=O)C2=C(O[Si](C)(C)C)C3=C(C(O)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=C(O[Si](C)(C)C)C(C)=CC(O)=C4C(=O)C2=C(O)CC(O[Si](C)(C)C)C13	5061.4	Semi standard non polar	33892256
Rubroskyrin,3TMS,isomer #29	CC1=CC(=O)C2=C(O)C3=C(C(O[Si](C)(C)C)=C2C1=O)C1C(O[Si](C)(C)C)C(C3=O)C23C(=O)C4=C(O)C(C)=CC(O)=C4C(=O)C2=C(O)CC(O[Si](C)(C)C)C13	4895.1	Semi standard non polar	33892256
Rubroskyrin,3TMS,isomer #3	CC1=CC(=O)C2=C(O[Si](C)(C)C)C3=C(C(O)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=C(O[Si](C)(C)C)C(C)=CC(O[Si](C)(C)C)=C4C(=O)C2=C(O)CC(O)C13	5091.2	Semi standard non polar	33892256
Rubroskyrin,3TMS,isomer #30	CC1=CC(=O)C2=C(O)C3=C(C(O[Si](C)(C)C)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=C(O[Si](C)(C)C)C(C)=CC(O)=C4C(=O)C2=C(O)CC(O[Si](C)(C)C)C13	5067.7	Semi standard non polar	33892256
Rubroskyrin,3TMS,isomer #31	CC1=CC(=O)C2=C(O)C3=C(C(O)=C2C1=O)C1C(O[Si](C)(C)C)C(C3=O)C23C(=O)C4=C(O[Si](C)(C)C)C(C)=CC(O)=C4C(=O)C2=C(O)CC(O[Si](C)(C)C)C13	5026.1	Semi standard non polar	33892256
Rubroskyrin,3TMS,isomer #32	CC1=CC(=O)C2=C(O[Si](C)(C)C)C3=C(C(O[Si](C)(C)C)=C2C1=O)C1C(O[Si](C)(C)C)C(C3=O)C23C(=O)C4=C(O)C(C)=CC(O)=C4C(=O)C2=C(O)CC(O)C13	4953.0	Semi standard non polar	33892256
Rubroskyrin,3TMS,isomer #33	CC1=CC(=O)C2=C(O[Si](C)(C)C)C3=C(C(O)=C2C1=O)C1C(O[Si](C)(C)C)C(C3=O)C23C(=O)C4=C(O[Si](C)(C)C)C(C)=CC(O)=C4C(=O)C2=C(O)CC(O)C13	5040.9	Semi standard non polar	33892256
Rubroskyrin,3TMS,isomer #34	CC1=CC(=O)C2=C(O)C3=C(C(O[Si](C)(C)C)=C2C1=O)C1C(O[Si](C)(C)C)C(C3=O)C23C(=O)C4=C(O[Si](C)(C)C)C(C)=CC(O)=C4C(=O)C2=C(O)CC(O)C13	5029.6	Semi standard non polar	33892256
Rubroskyrin,3TMS,isomer #35	CC1=CC(=O)C2=C(O[Si](C)(C)C)C3=C(C(O[Si](C)(C)C)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=C(O[Si](C)(C)C)C(C)=CC(O)=C4C(=O)C2=C(O)CC(O)C13	5093.0	Semi standard non polar	33892256
Rubroskyrin,3TMS,isomer #4	CC1=CC(=O)C2=C(O[Si](C)(C)C)C3=C(C(O)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=C(O)C(C)=CC(O[Si](C)(C)C)=C4C(=O)C2=C(O[Si](C)(C)C)CC(O)C13	5016.3	Semi standard non polar	33892256
Rubroskyrin,3TMS,isomer #5	CC1=CC(=O)C2=C(O[Si](C)(C)C)C3=C(C(O)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=C(O)C(C)=CC(O[Si](C)(C)C)=C4C(=O)C2=C(O)CC(O[Si](C)(C)C)C13	4997.6	Semi standard non polar	33892256
Rubroskyrin,3TMS,isomer #6	CC1=CC(=O)C2=C(O)C3=C(C(O[Si](C)(C)C)=C2C1=O)C1C(O[Si](C)(C)C)C(C3=O)C23C(=O)C4=C(O)C(C)=CC(O[Si](C)(C)C)=C4C(=O)C2=C(O)CC(O)C13	4960.5	Semi standard non polar	33892256
Rubroskyrin,3TMS,isomer #7	CC1=CC(=O)C2=C(O)C3=C(C(O[Si](C)(C)C)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=C(O[Si](C)(C)C)C(C)=CC(O[Si](C)(C)C)=C4C(=O)C2=C(O)CC(O)C13	5095.3	Semi standard non polar	33892256
Rubroskyrin,3TMS,isomer #8	CC1=CC(=O)C2=C(O)C3=C(C(O[Si](C)(C)C)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=C(O)C(C)=CC(O[Si](C)(C)C)=C4C(=O)C2=C(O[Si](C)(C)C)CC(O)C13	5007.1	Semi standard non polar	33892256
Rubroskyrin,3TMS,isomer #9	CC1=CC(=O)C2=C(O)C3=C(C(O[Si](C)(C)C)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=C(O)C(C)=CC(O[Si](C)(C)C)=C4C(=O)C2=C(O)CC(O[Si](C)(C)C)C13	4996.3	Semi standard non polar	33892256
Rubroskyrin,4TMS,isomer #1	CC1=CC(=O)C2=C(O[Si](C)(C)C)C3=C(C(O[Si](C)(C)C)=C2C1=O)C1C(O[Si](C)(C)C)C(C3=O)C23C(=O)C4=C(O)C(C)=CC(O[Si](C)(C)C)=C4C(=O)C2=C(O)CC(O)C13	4844.5	Semi standard non polar	33892256
Rubroskyrin,4TMS,isomer #10	CC1=CC(=O)C2=C(O[Si](C)(C)C)C3=C(C(O)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=C(O)C(C)=CC(O[Si](C)(C)C)=C4C(=O)C2=C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C13	4842.9	Semi standard non polar	33892256
Rubroskyrin,4TMS,isomer #11	CC1=CC(=O)C2=C(O)C3=C(C(O[Si](C)(C)C)=C2C1=O)C1C(O[Si](C)(C)C)C(C3=O)C23C(=O)C4=C(O[Si](C)(C)C)C(C)=CC(O[Si](C)(C)C)=C4C(=O)C2=C(O)CC(O)C13	4892.4	Semi standard non polar	33892256
Rubroskyrin,4TMS,isomer #12	CC1=CC(=O)C2=C(O)C3=C(C(O[Si](C)(C)C)=C2C1=O)C1C(O[Si](C)(C)C)C(C3=O)C23C(=O)C4=C(O)C(C)=CC(O[Si](C)(C)C)=C4C(=O)C2=C(O[Si](C)(C)C)CC(O)C13	4799.8	Semi standard non polar	33892256
Rubroskyrin,4TMS,isomer #13	CC1=CC(=O)C2=C(O)C3=C(C(O[Si](C)(C)C)=C2C1=O)C1C(O[Si](C)(C)C)C(C3=O)C23C(=O)C4=C(O)C(C)=CC(O[Si](C)(C)C)=C4C(=O)C2=C(O)CC(O[Si](C)(C)C)C13	4779.7	Semi standard non polar	33892256
Rubroskyrin,4TMS,isomer #14	CC1=CC(=O)C2=C(O)C3=C(C(O[Si](C)(C)C)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=C(O[Si](C)(C)C)C(C)=CC(O[Si](C)(C)C)=C4C(=O)C2=C(O[Si](C)(C)C)CC(O)C13	4950.6	Semi standard non polar	33892256
Rubroskyrin,4TMS,isomer #15	CC1=CC(=O)C2=C(O)C3=C(C(O[Si](C)(C)C)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=C(O[Si](C)(C)C)C(C)=CC(O[Si](C)(C)C)=C4C(=O)C2=C(O)CC(O[Si](C)(C)C)C13	4914.7	Semi standard non polar	33892256
Rubroskyrin,4TMS,isomer #16	CC1=CC(=O)C2=C(O)C3=C(C(O[Si](C)(C)C)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=C(O)C(C)=CC(O[Si](C)(C)C)=C4C(=O)C2=C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C13	4832.4	Semi standard non polar	33892256
Rubroskyrin,4TMS,isomer #17	CC1=CC(=O)C2=C(O)C3=C(C(O)=C2C1=O)C1C(O[Si](C)(C)C)C(C3=O)C23C(=O)C4=C(O[Si](C)(C)C)C(C)=CC(O[Si](C)(C)C)=C4C(=O)C2=C(O[Si](C)(C)C)CC(O)C13	4874.2	Semi standard non polar	33892256
Rubroskyrin,4TMS,isomer #18	CC1=CC(=O)C2=C(O)C3=C(C(O)=C2C1=O)C1C(O[Si](C)(C)C)C(C3=O)C23C(=O)C4=C(O[Si](C)(C)C)C(C)=CC(O[Si](C)(C)C)=C4C(=O)C2=C(O)CC(O[Si](C)(C)C)C13	4843.7	Semi standard non polar	33892256
Rubroskyrin,4TMS,isomer #19	CC1=CC(=O)C2=C(O)C3=C(C(O)=C2C1=O)C1C(O[Si](C)(C)C)C(C3=O)C23C(=O)C4=C(O)C(C)=CC(O[Si](C)(C)C)=C4C(=O)C2=C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C13	4764.0	Semi standard non polar	33892256
Rubroskyrin,4TMS,isomer #2	CC1=CC(=O)C2=C(O[Si](C)(C)C)C3=C(C(O[Si](C)(C)C)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=C(O[Si](C)(C)C)C(C)=CC(O[Si](C)(C)C)=C4C(=O)C2=C(O)CC(O)C13	4976.3	Semi standard non polar	33892256
Rubroskyrin,4TMS,isomer #20	CC1=CC(=O)C2=C(O)C3=C(C(O)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=C(O[Si](C)(C)C)C(C)=CC(O[Si](C)(C)C)=C4C(=O)C2=C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C13	4903.4	Semi standard non polar	33892256
Rubroskyrin,4TMS,isomer #21	CC1=CC(=O)C2=C(O[Si](C)(C)C)C3=C(C(O[Si](C)(C)C)=C2C1=O)C1C(O[Si](C)(C)C)C(C3=O)C23C(=O)C4=C(O)C(C)=CC(O)=C4C(=O)C2=C(O[Si](C)(C)C)CC(O)C13	4766.6	Semi standard non polar	33892256
Rubroskyrin,4TMS,isomer #22	CC1=CC(=O)C2=C(O[Si](C)(C)C)C3=C(C(O[Si](C)(C)C)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=C(O[Si](C)(C)C)C(C)=CC(O)=C4C(=O)C2=C(O[Si](C)(C)C)CC(O)C13	4922.4	Semi standard non polar	33892256
Rubroskyrin,4TMS,isomer #23	CC1=CC(=O)C2=C(O[Si](C)(C)C)C3=C(C(O[Si](C)(C)C)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=C(O)C(C)=CC(O)=C4C(=O)C2=C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C13	4789.8	Semi standard non polar	33892256
Rubroskyrin,4TMS,isomer #24	CC1=CC(=O)C2=C(O[Si](C)(C)C)C3=C(C(O)=C2C1=O)C1C(O[Si](C)(C)C)C(C3=O)C23C(=O)C4=C(O[Si](C)(C)C)C(C)=CC(O)=C4C(=O)C2=C(O[Si](C)(C)C)CC(O)C13	4856.4	Semi standard non polar	33892256
Rubroskyrin,4TMS,isomer #25	CC1=CC(=O)C2=C(O[Si](C)(C)C)C3=C(C(O)=C2C1=O)C1C(O[Si](C)(C)C)C(C3=O)C23C(=O)C4=C(O)C(C)=CC(O)=C4C(=O)C2=C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C13	4705.0	Semi standard non polar	33892256
Rubroskyrin,4TMS,isomer #26	CC1=CC(=O)C2=C(O[Si](C)(C)C)C3=C(C(O)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=C(O[Si](C)(C)C)C(C)=CC(O)=C4C(=O)C2=C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C13	4870.9	Semi standard non polar	33892256
Rubroskyrin,4TMS,isomer #27	CC1=CC(=O)C2=C(O)C3=C(C(O[Si](C)(C)C)=C2C1=O)C1C(O[Si](C)(C)C)C(C3=O)C23C(=O)C4=C(O[Si](C)(C)C)C(C)=CC(O)=C4C(=O)C2=C(O[Si](C)(C)C)CC(O)C13	4837.1	Semi standard non polar	33892256
Rubroskyrin,4TMS,isomer #28	CC1=CC(=O)C2=C(O)C3=C(C(O[Si](C)(C)C)=C2C1=O)C1C(O[Si](C)(C)C)C(C3=O)C23C(=O)C4=C(O)C(C)=CC(O)=C4C(=O)C2=C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C13	4696.7	Semi standard non polar	33892256
Rubroskyrin,4TMS,isomer #29	CC1=CC(=O)C2=C(O)C3=C(C(O[Si](C)(C)C)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=C(O[Si](C)(C)C)C(C)=CC(O)=C4C(=O)C2=C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C13	4863.9	Semi standard non polar	33892256
Rubroskyrin,4TMS,isomer #3	CC1=CC(=O)C2=C(O[Si](C)(C)C)C3=C(C(O[Si](C)(C)C)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=C(O)C(C)=CC(O[Si](C)(C)C)=C4C(=O)C2=C(O[Si](C)(C)C)CC(O)C13	4893.6	Semi standard non polar	33892256
Rubroskyrin,4TMS,isomer #30	CC1=CC(=O)C2=C(O)C3=C(C(O)=C2C1=O)C1C(O[Si](C)(C)C)C(C3=O)C23C(=O)C4=C(O[Si](C)(C)C)C(C)=CC(O)=C4C(=O)C2=C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C13	4792.1	Semi standard non polar	33892256
Rubroskyrin,4TMS,isomer #31	CC1=CC(=O)C2=C(O[Si](C)(C)C)C3=C(C(O[Si](C)(C)C)=C2C1=O)C1C(O[Si](C)(C)C)C(C3=O)C23C(=O)C4=C(O)C(C)=CC(O)=C4C(=O)C2=C(O)CC(O[Si](C)(C)C)C13	4762.0	Semi standard non polar	33892256
Rubroskyrin,4TMS,isomer #32	CC1=CC(=O)C2=C(O[Si](C)(C)C)C3=C(C(O[Si](C)(C)C)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=C(O[Si](C)(C)C)C(C)=CC(O)=C4C(=O)C2=C(O)CC(O[Si](C)(C)C)C13	4908.9	Semi standard non polar	33892256
Rubroskyrin,4TMS,isomer #33	CC1=CC(=O)C2=C(O[Si](C)(C)C)C3=C(C(O)=C2C1=O)C1C(O[Si](C)(C)C)C(C3=O)C23C(=O)C4=C(O[Si](C)(C)C)C(C)=CC(O)=C4C(=O)C2=C(O)CC(O[Si](C)(C)C)C13	4841.6	Semi standard non polar	33892256
Rubroskyrin,4TMS,isomer #34	CC1=CC(=O)C2=C(O)C3=C(C(O[Si](C)(C)C)=C2C1=O)C1C(O[Si](C)(C)C)C(C3=O)C23C(=O)C4=C(O[Si](C)(C)C)C(C)=CC(O)=C4C(=O)C2=C(O)CC(O[Si](C)(C)C)C13	4835.3	Semi standard non polar	33892256
Rubroskyrin,4TMS,isomer #35	CC1=CC(=O)C2=C(O[Si](C)(C)C)C3=C(C(O[Si](C)(C)C)=C2C1=O)C1C(O[Si](C)(C)C)C(C3=O)C23C(=O)C4=C(O[Si](C)(C)C)C(C)=CC(O)=C4C(=O)C2=C(O)CC(O)C13	4894.3	Semi standard non polar	33892256
Rubroskyrin,4TMS,isomer #4	CC1=CC(=O)C2=C(O[Si](C)(C)C)C3=C(C(O[Si](C)(C)C)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=C(O)C(C)=CC(O[Si](C)(C)C)=C4C(=O)C2=C(O)CC(O[Si](C)(C)C)C13	4861.0	Semi standard non polar	33892256
Rubroskyrin,4TMS,isomer #5	CC1=CC(=O)C2=C(O[Si](C)(C)C)C3=C(C(O)=C2C1=O)C1C(O[Si](C)(C)C)C(C3=O)C23C(=O)C4=C(O[Si](C)(C)C)C(C)=CC(O[Si](C)(C)C)=C4C(=O)C2=C(O)CC(O)C13	4906.9	Semi standard non polar	33892256
Rubroskyrin,4TMS,isomer #6	CC1=CC(=O)C2=C(O[Si](C)(C)C)C3=C(C(O)=C2C1=O)C1C(O[Si](C)(C)C)C(C3=O)C23C(=O)C4=C(O)C(C)=CC(O[Si](C)(C)C)=C4C(=O)C2=C(O[Si](C)(C)C)CC(O)C13	4825.4	Semi standard non polar	33892256
Rubroskyrin,4TMS,isomer #7	CC1=CC(=O)C2=C(O[Si](C)(C)C)C3=C(C(O)=C2C1=O)C1C(O[Si](C)(C)C)C(C3=O)C23C(=O)C4=C(O)C(C)=CC(O[Si](C)(C)C)=C4C(=O)C2=C(O)CC(O[Si](C)(C)C)C13	4787.8	Semi standard non polar	33892256
Rubroskyrin,4TMS,isomer #8	CC1=CC(=O)C2=C(O[Si](C)(C)C)C3=C(C(O)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=C(O[Si](C)(C)C)C(C)=CC(O[Si](C)(C)C)=C4C(=O)C2=C(O[Si](C)(C)C)CC(O)C13	4966.6	Semi standard non polar	33892256
Rubroskyrin,4TMS,isomer #9	CC1=CC(=O)C2=C(O[Si](C)(C)C)C3=C(C(O)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=C(O[Si](C)(C)C)C(C)=CC(O[Si](C)(C)C)=C4C(=O)C2=C(O)CC(O[Si](C)(C)C)C13	4917.3	Semi standard non polar	33892256
Rubroskyrin,1TBDMS,isomer #1	CC1=CC(=O)C2=C(O)C3=C(C(O)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=C(O)C(C)=CC(O[Si](C)(C)C(C)(C)C)=C4C(=O)C2=C(O)CC(O)C13	5393.0	Semi standard non polar	33892256
Rubroskyrin,1TBDMS,isomer #2	CC1=CC(=O)C2=C(O)C3=C(C(O)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=C(O)C(C)=CC(O)=C4C(=O)C2=C(O[Si](C)(C)C(C)(C)C)CC(O)C13	5421.1	Semi standard non polar	33892256
Rubroskyrin,1TBDMS,isomer #3	CC1=CC(=O)C2=C(O)C3=C(C(O)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=C(O)C(C)=CC(O)=C4C(=O)C2=C(O)CC(O[Si](C)(C)C(C)(C)C)C13	5456.5	Semi standard non polar	33892256
Rubroskyrin,1TBDMS,isomer #4	CC1=CC(=O)C2=C(O)C3=C(C(O)=C2C1=O)C1C(O[Si](C)(C)C(C)(C)C)C(C3=O)C23C(=O)C4=C(O)C(C)=CC(O)=C4C(=O)C2=C(O)CC(O)C13	5432.9	Semi standard non polar	33892256
Rubroskyrin,1TBDMS,isomer #5	CC1=CC(=O)C2=C(O)C3=C(C(O[Si](C)(C)C(C)(C)C)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=C(O)C(C)=CC(O)=C4C(=O)C2=C(O)CC(O)C13	5410.0	Semi standard non polar	33892256
Rubroskyrin,1TBDMS,isomer #6	CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(O)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=C(O)C(C)=CC(O)=C4C(=O)C2=C(O)CC(O)C13	5394.2	Semi standard non polar	33892256
Rubroskyrin,1TBDMS,isomer #7	CC1=CC(=O)C2=C(O)C3=C(C(O)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C(C)=CC(O)=C4C(=O)C2=C(O)CC(O)C13	5435.0	Semi standard non polar	33892256
Rubroskyrin,2TBDMS,isomer #1	CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(O)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=C(O)C(C)=CC(O[Si](C)(C)C(C)(C)C)=C4C(=O)C2=C(O)CC(O)C13	5527.4	Semi standard non polar	33892256
Rubroskyrin,2TBDMS,isomer #10	CC1=CC(=O)C2=C(O)C3=C(C(O)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C(C)=CC(O)=C4C(=O)C2=C(O[Si](C)(C)C(C)(C)C)CC(O)C13	5584.7	Semi standard non polar	33892256
Rubroskyrin,2TBDMS,isomer #11	CC1=CC(=O)C2=C(O)C3=C(C(O)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=C(O)C(C)=CC(O)=C4C(=O)C2=C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C13	5501.7	Semi standard non polar	33892256
Rubroskyrin,2TBDMS,isomer #12	CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(O)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=C(O)C(C)=CC(O)=C4C(=O)C2=C(O)CC(O[Si](C)(C)C(C)(C)C)C13	5503.8	Semi standard non polar	33892256
Rubroskyrin,2TBDMS,isomer #13	CC1=CC(=O)C2=C(O)C3=C(C(O[Si](C)(C)C(C)(C)C)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=C(O)C(C)=CC(O)=C4C(=O)C2=C(O)CC(O[Si](C)(C)C(C)(C)C)C13	5511.3	Semi standard non polar	33892256
Rubroskyrin,2TBDMS,isomer #14	CC1=CC(=O)C2=C(O)C3=C(C(O)=C2C1=O)C1C(O[Si](C)(C)C(C)(C)C)C(C3=O)C23C(=O)C4=C(O)C(C)=CC(O)=C4C(=O)C2=C(O)CC(O[Si](C)(C)C(C)(C)C)C13	5487.3	Semi standard non polar	33892256
Rubroskyrin,2TBDMS,isomer #15	CC1=CC(=O)C2=C(O)C3=C(C(O)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C(C)=CC(O)=C4C(=O)C2=C(O)CC(O[Si](C)(C)C(C)(C)C)C13	5594.8	Semi standard non polar	33892256
Rubroskyrin,2TBDMS,isomer #16	CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(O)=C2C1=O)C1C(O[Si](C)(C)C(C)(C)C)C(C3=O)C23C(=O)C4=C(O)C(C)=CC(O)=C4C(=O)C2=C(O)CC(O)C13	5482.6	Semi standard non polar	33892256
Rubroskyrin,2TBDMS,isomer #17	CC1=CC(=O)C2=C(O)C3=C(C(O[Si](C)(C)C(C)(C)C)=C2C1=O)C1C(O[Si](C)(C)C(C)(C)C)C(C3=O)C23C(=O)C4=C(O)C(C)=CC(O)=C4C(=O)C2=C(O)CC(O)C13	5479.1	Semi standard non polar	33892256
Rubroskyrin,2TBDMS,isomer #18	CC1=CC(=O)C2=C(O)C3=C(C(O)=C2C1=O)C1C(O[Si](C)(C)C(C)(C)C)C(C3=O)C23C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C(C)=CC(O)=C4C(=O)C2=C(O)CC(O)C13	5557.5	Semi standard non polar	33892256
Rubroskyrin,2TBDMS,isomer #19	CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(O[Si](C)(C)C(C)(C)C)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=C(O)C(C)=CC(O)=C4C(=O)C2=C(O)CC(O)C13	5527.7	Semi standard non polar	33892256
Rubroskyrin,2TBDMS,isomer #2	CC1=CC(=O)C2=C(O)C3=C(C(O[Si](C)(C)C(C)(C)C)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=C(O)C(C)=CC(O[Si](C)(C)C(C)(C)C)=C4C(=O)C2=C(O)CC(O)C13	5529.4	Semi standard non polar	33892256
Rubroskyrin,2TBDMS,isomer #20	CC1=CC(=O)C2=C(O)C3=C(C(O[Si](C)(C)C(C)(C)C)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C(C)=CC(O)=C4C(=O)C2=C(O)CC(O)C13	5585.2	Semi standard non polar	33892256
Rubroskyrin,2TBDMS,isomer #21	CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(O)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C(C)=CC(O)=C4C(=O)C2=C(O)CC(O)C13	5581.3	Semi standard non polar	33892256
Rubroskyrin,2TBDMS,isomer #3	CC1=CC(=O)C2=C(O)C3=C(C(O)=C2C1=O)C1C(O[Si](C)(C)C(C)(C)C)C(C3=O)C23C(=O)C4=C(O)C(C)=CC(O[Si](C)(C)C(C)(C)C)=C4C(=O)C2=C(O)CC(O)C13	5493.7	Semi standard non polar	33892256
Rubroskyrin,2TBDMS,isomer #4	CC1=CC(=O)C2=C(O)C3=C(C(O)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C(C)=CC(O[Si](C)(C)C(C)(C)C)=C4C(=O)C2=C(O)CC(O)C13	5579.2	Semi standard non polar	33892256
Rubroskyrin,2TBDMS,isomer #5	CC1=CC(=O)C2=C(O)C3=C(C(O)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=C(O)C(C)=CC(O[Si](C)(C)C(C)(C)C)=C4C(=O)C2=C(O[Si](C)(C)C(C)(C)C)CC(O)C13	5545.5	Semi standard non polar	33892256
Rubroskyrin,2TBDMS,isomer #6	CC1=CC(=O)C2=C(O)C3=C(C(O)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=C(O)C(C)=CC(O[Si](C)(C)C(C)(C)C)=C4C(=O)C2=C(O)CC(O[Si](C)(C)C(C)(C)C)C13	5531.1	Semi standard non polar	33892256
Rubroskyrin,2TBDMS,isomer #7	CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(O)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=C(O)C(C)=CC(O)=C4C(=O)C2=C(O[Si](C)(C)C(C)(C)C)CC(O)C13	5495.8	Semi standard non polar	33892256
Rubroskyrin,2TBDMS,isomer #8	CC1=CC(=O)C2=C(O)C3=C(C(O[Si](C)(C)C(C)(C)C)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=C(O)C(C)=CC(O)=C4C(=O)C2=C(O[Si](C)(C)C(C)(C)C)CC(O)C13	5494.1	Semi standard non polar	33892256
Rubroskyrin,2TBDMS,isomer #9	CC1=CC(=O)C2=C(O)C3=C(C(O)=C2C1=O)C1C(O[Si](C)(C)C(C)(C)C)C(C3=O)C23C(=O)C4=C(O)C(C)=CC(O)=C4C(=O)C2=C(O[Si](C)(C)C(C)(C)C)CC(O)C13	5455.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Rubroskyrin GC-MS (Non-derivatized) - 70eV, Positive	splash10-052g-0010090000-fa6b3b20136479cc7cd9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rubroskyrin GC-MS (1 TMS) - 70eV, Positive	splash10-0170-0020019000-f821df0d37542abeb628	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rubroskyrin GC-MS ("Rubroskyrin,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rubroskyrin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rubroskyrin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rubroskyrin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rubroskyrin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rubroskyrin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rubroskyrin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rubroskyrin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rubroskyrin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rubroskyrin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rubroskyrin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rubroskyrin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rubroskyrin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rubroskyrin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rubroskyrin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rubroskyrin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rubroskyrin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rubroskyrin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rubroskyrin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rubroskyrin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rubroskyrin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rubroskyrin GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rubroskyrin GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-15	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 - Rubroskyrin 10V, Positive-QTOF	splash10-0a4r-0000090000-fd3db930172a7f378d53	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rubroskyrin 20V, Positive-QTOF	splash10-052r-1000490000-b98d2a57addae9cd6e4a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rubroskyrin 40V, Positive-QTOF	splash10-000i-1012290000-8ab15b6e61ceb0a746be	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rubroskyrin 10V, Negative-QTOF	splash10-05fr-0000090000-4be3f61fdd5a19ac2389	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rubroskyrin 20V, Negative-QTOF	splash10-0ab9-0000090000-183c639b83d021b02aec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rubroskyrin 40V, Negative-QTOF	splash10-0a4l-1012390000-60779402466b4d7091d8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rubroskyrin 10V, Positive-QTOF	splash10-004i-0000090000-8c8d92232af9500789ce	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rubroskyrin 20V, Positive-QTOF	splash10-056r-0000090000-988be6a3b29c8d3b2834	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rubroskyrin 40V, Positive-QTOF	splash10-056s-1002390000-2e14ffbd5df9903eb3c7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rubroskyrin 10V, Negative-QTOF	splash10-00di-0000090000-2f6d4dc81e5e1f72f718	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rubroskyrin 20V, Negative-QTOF	splash10-00di-0000090000-3cf69516116861e60710	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rubroskyrin 40V, Negative-QTOF	splash10-05dm-0111490000-31b2870abfbe7253b9a5	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002825

KNApSAcK ID

Not Available

Chemspider ID

21251116

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 Rubroskyrin (HMDB0030865)

MOL for HMDB0030865 (Rubroskyrin)

3D MOL for HMDB0030865 (Rubroskyrin)

3D SDF for HMDB0030865 (Rubroskyrin)

3D-SDF for HMDB0030865 (Rubroskyrin)

PDB for HMDB0030865 (Rubroskyrin)

3D PDB for HMDB0030865 (Rubroskyrin)

SMILES for HMDB0030865 (Rubroskyrin)

INCHI for HMDB0030865 (Rubroskyrin)

Structure for HMDB0030865 (Rubroskyrin)

3D Structure for HMDB0030865 (Rubroskyrin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra