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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:39:30 UTC

Update Date

2022-03-07 02:52:43 UTC

HMDB ID

HMDB0030866

Secondary Accession Numbers

HMDB30866

Metabolite Identification

Common Name

Deoxyrubroskyrin

Description

Deoxyrubroskyrin 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. Based on a literature review very few articles have been published on Deoxyrubroskyrin.

Structure

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


  Mrv0541 05061305332D          

 41 47  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
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    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
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    4.7674   -0.3513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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 40 28  2  0  0  0  0
 26 41  1  0  0  0  0
 14 41  1  0  0  0  0
 18 41  1  0  0  0  0
M  END

HMDB0030866
     RDKit          3D
Deoxyrubroskyrin
 63 69  0  0  0  0  0  0  0  0999 V2000
    7.8141    1.0710    0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3669    1.2981    0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4764    2.8444   -0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6049    3.1611   -0.5259 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3423    0.7999   -0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8582   -0.4603   -0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7058   -1.9555   -0.2439 O   0  0  0  0  0  0  0  0  0  0  0  0
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 41 63  1  0
M  END


  Mrv0541 05061305332D          

 41 47  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
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 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 23  1  0  0  0  0
 36 24  1  0  0  0  0
 37 25  2  0  0  0  0
 38 26  1  0  0  0  0
 39 27  2  0  0  0  0
 40 28  2  0  0  0  0
 26 41  1  0  0  0  0
 14 41  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030866

> <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=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H22O11/c1-7-3-9-14(10(31)4-7)26(38)21-13(34)6-12(33)20-17-16-19(28(40)22(27(17)39)30(20,21)29(9)41)24(36)15-11(32)5-8(2)23(35)18(15)25(16)37/h3-5,12,17,20,22,27,31,33-34,36-37,39H,6H2,1-2H3

> <INCHI_KEY>
ZXFJPTIAJDFMNM-UHFFFAOYSA-N

> <FORMULA>
C30H22O11

> <MOLECULAR_WEIGHT>
558.4891

> <EXACT_MASS>
558.116211546

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
54.174878209595995

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8,12,14,18,25,28-hexahydroxy-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>
1.98

> <JCHEM_LOGP>
2.5051355246666667

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.180622994418997

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.8994247588194595

> <JCHEM_PKA_STRONGEST_BASIC>
-2.815416472164027

> <JCHEM_POLAR_SURFACE_AREA>
206.73

> <JCHEM_REFRACTIVITY>
143.52880000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8,12,14,18,25,28-hexahydroxy-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

$$$$

HMDB0030866
     RDKit          3D
Deoxyrubroskyrin
 63 69  0  0  0  0  0  0  0  0999 V2000
    7.8141    1.0710    0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3669    1.2981    0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8895    2.5326    0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4764    2.8444   -0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0517    4.0173   -0.1957 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5484    1.7204   -0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1840    1.9184   -0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6049    3.1611   -0.5259 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3423    0.7999   -0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8582   -0.4603   -0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1786   -0.6721   -0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7058   -1.9555   -0.2439 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0302    0.4306   -0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4720    0.1464   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8701   -1.0376    0.0478 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8511   -1.5655   -0.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0219   -1.1647   -1.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7371   -0.4639   -2.7420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9402   -0.1610   -1.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1097    1.0178   -0.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5756    2.1632   -0.5868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3545   -0.9494    0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0510    0.0020    1.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6696    0.3474    2.1286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3078    0.5652    0.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7436    1.8204    0.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9305    2.3201    0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4070    3.6728    0.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6876    1.6347   -0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2673    0.3749   -0.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0530   -0.2761   -1.8577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0918   -0.1101   -0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6201   -1.4171   -0.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2072   -2.1599   -1.6940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3520   -1.9448   -0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1283   -3.2186   -0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1182   -4.1147   -0.6015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8920   -3.8192    0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1538   -2.8253    1.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151   -2.6971    2.5192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0674   -1.4657    0.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0440   -0.0034    0.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4231    1.5772   -0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1819    1.4494    1.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5618    3.3677    0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9308    4.0677   -0.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1544   -2.7785   -0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -2.5556   -0.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5655   -2.0088   -2.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2633    0.3585   -3.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8022    0.1101   -1.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1467    2.3658    1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9977    3.5003    1.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5421    4.3203    1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0624    4.0982    0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6015    2.0385   -0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0011   -1.1318   -2.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3644   -4.9056   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2593   -4.2261   -0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2095   -4.6518    1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839   -3.1955    1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0270   -2.4060    3.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3460   -0.7703    1.3556 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
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 14  2  1  0
 41 16  1  0
 13  6  1  0
 35 22  1  0
 20  9  1  0
 41 22  1  0
 32 25  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  3 45  1  0
  8 46  1  0
 12 47  1  0
 16 48  1  0
 17 49  1  0
 18 50  1  0
 19 51  1  0
 26 52  1  0
 28 53  1  0
 28 54  1  0
 28 55  1  0
 29 56  1  0
 31 57  1  0
 37 58  1  0
 38 59  1  0
 38 60  1  0
 39 61  1  0
 40 62  1  0
 41 63  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       8.899  -0.656   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      13.273   3.777   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       4.624   8.791   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       9.332   3.462   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       6.984   1.340   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       7.268   3.290   0.000  0.00  0.00           O+0
HETATM   41  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   41                                                  
CONECT   15   12   21   24                                                  
CONECT   16   14   23   27                                                  
CONECT   17   13   22   28                                                  
CONECT   18   10   29   41                                                  
CONECT   19   11   25   29                                                  
CONECT   20   26   27   29                                                  
CONECT   21    6   15   34                                                  
CONECT   22    7   17                                                       
CONECT   23   12   16   35                                                  
CONECT   24   14   15   36                                                  
CONECT   25   13   19   37                                                  
CONECT   26   20   38   41                                                  
CONECT   27   16   20   39                                                  
CONECT   28   17   29   40                                                  
CONECT   29   18   19   20   28                                             
CONECT   30    8                                                            
CONECT   31    9                                                            
CONECT   32   10                                                            
CONECT   33   11                                                            
CONECT   34   21                                                            
CONECT   35   23                                                            
CONECT   36   24                                                            
CONECT   37   25                                                            
CONECT   38   26                                                            
CONECT   39   27                                                            
CONECT   40   28                                                            
CONECT   41   26   14   18                                                  
MASTER        0    0    0    0    0    0    0    0   41    0   94    0
END

COMPND    HMDB0030866
HETATM    1  C1  UNL     1       7.814   1.071   0.311  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.367   1.298   0.116  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.889   2.533   0.052  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.476   2.844  -0.139  1.00  0.00           C  
HETATM    5  O1  UNL     1       4.052   4.017  -0.196  1.00  0.00           O  
HETATM    6  C5  UNL     1       3.548   1.720  -0.264  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.184   1.918  -0.448  1.00  0.00           C  
HETATM    8  O2  UNL     1       1.605   3.161  -0.526  1.00  0.00           O  
HETATM    9  C7  UNL     1       1.342   0.800  -0.562  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.858  -0.460  -0.494  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.179  -0.672  -0.315  1.00  0.00           C  
HETATM   12  O3  UNL     1       3.706  -1.956  -0.244  1.00  0.00           O  
HETATM   13  C10 UNL     1       4.030   0.431  -0.200  1.00  0.00           C  
HETATM   14  C11 UNL     1       5.472   0.146  -0.005  1.00  0.00           C  
HETATM   15  O4  UNL     1       5.870  -1.038   0.048  1.00  0.00           O  
HETATM   16  C12 UNL     1       0.851  -1.566  -0.633  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.022  -1.165  -1.805  1.00  0.00           C  
HETATM   18  O5  UNL     1       0.737  -0.464  -2.742  1.00  0.00           O  
HETATM   19  C14 UNL     1      -0.940  -0.161  -1.145  1.00  0.00           C  
HETATM   20  C15 UNL     1      -0.110   1.018  -0.755  1.00  0.00           C  
HETATM   21  O6  UNL     1      -0.576   2.163  -0.587  1.00  0.00           O  
HETATM   22  C16 UNL     1      -1.354  -0.949   0.102  1.00  0.00           C  
HETATM   23  C17 UNL     1      -2.051   0.002   1.005  1.00  0.00           C  
HETATM   24  O7  UNL     1      -1.670   0.347   2.129  1.00  0.00           O  
HETATM   25  C18 UNL     1      -3.308   0.565   0.479  1.00  0.00           C  
HETATM   26  C19 UNL     1      -3.744   1.820   0.910  1.00  0.00           C  
HETATM   27  C20 UNL     1      -4.930   2.320   0.398  1.00  0.00           C  
HETATM   28  C21 UNL     1      -5.407   3.673   0.857  1.00  0.00           C  
HETATM   29  C22 UNL     1      -5.688   1.635  -0.509  1.00  0.00           C  
HETATM   30  C23 UNL     1      -5.267   0.375  -0.952  1.00  0.00           C  
HETATM   31  O8  UNL     1      -6.053  -0.276  -1.858  1.00  0.00           O  
HETATM   32  C24 UNL     1      -4.092  -0.110  -0.439  1.00  0.00           C  
HETATM   33  C25 UNL     1      -3.620  -1.417  -0.871  1.00  0.00           C  
HETATM   34  O9  UNL     1      -4.207  -2.160  -1.694  1.00  0.00           O  
HETATM   35  C26 UNL     1      -2.352  -1.945  -0.316  1.00  0.00           C  
HETATM   36  C27 UNL     1      -2.128  -3.219  -0.183  1.00  0.00           C  
HETATM   37  O10 UNL     1      -3.118  -4.115  -0.602  1.00  0.00           O  
HETATM   38  C28 UNL     1      -0.892  -3.819   0.386  1.00  0.00           C  
HETATM   39  C29 UNL     1      -0.154  -2.825   1.255  1.00  0.00           C  
HETATM   40  O11 UNL     1      -0.715  -2.697   2.519  1.00  0.00           O  
HETATM   41  C30 UNL     1      -0.067  -1.466   0.597  1.00  0.00           C  
HETATM   42  H1  UNL     1       8.044  -0.003   0.263  1.00  0.00           H  
HETATM   43  H2  UNL     1       8.423   1.577  -0.469  1.00  0.00           H  
HETATM   44  H3  UNL     1       8.182   1.449   1.287  1.00  0.00           H  
HETATM   45  H4  UNL     1       6.562   3.368   0.143  1.00  0.00           H  
HETATM   46  H5  UNL     1       1.931   4.068  -0.482  1.00  0.00           H  
HETATM   47  H6  UNL     1       3.154  -2.778  -0.315  1.00  0.00           H  
HETATM   48  H7  UNL     1       1.274  -2.556  -0.737  1.00  0.00           H  
HETATM   49  H8  UNL     1      -0.566  -2.009  -2.239  1.00  0.00           H  
HETATM   50  H9  UNL     1       0.263   0.359  -3.059  1.00  0.00           H  
HETATM   51  H10 UNL     1      -1.802   0.110  -1.765  1.00  0.00           H  
HETATM   52  H11 UNL     1      -3.147   2.366   1.627  1.00  0.00           H  
HETATM   53  H12 UNL     1      -5.998   3.500   1.782  1.00  0.00           H  
HETATM   54  H13 UNL     1      -4.542   4.320   1.033  1.00  0.00           H  
HETATM   55  H14 UNL     1      -6.062   4.098   0.042  1.00  0.00           H  
HETATM   56  H15 UNL     1      -6.601   2.038  -0.892  1.00  0.00           H  
HETATM   57  H16 UNL     1      -6.001  -1.132  -2.317  1.00  0.00           H  
HETATM   58  H17 UNL     1      -3.364  -4.906  -0.001  1.00  0.00           H  
HETATM   59  H18 UNL     1      -0.259  -4.226  -0.417  1.00  0.00           H  
HETATM   60  H19 UNL     1      -1.209  -4.652   1.046  1.00  0.00           H  
HETATM   61  H20 UNL     1       0.884  -3.196   1.373  1.00  0.00           H  
HETATM   62  H21 UNL     1      -0.027  -2.406   3.167  1.00  0.00           H  
HETATM   63  H22 UNL     1       0.346  -0.770   1.356  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3    3   14
CONECT    3    4   45
CONECT    4    5    5    6
CONECT    6    7    7   13
CONECT    7    8    9
CONECT    8   46
CONECT    9   10   10   20
CONECT   10   11   16
CONECT   11   12   13   13
CONECT   12   47
CONECT   13   14
CONECT   14   15   15
CONECT   16   17   41   48
CONECT   17   18   19   49
CONECT   18   50
CONECT   19   20   22   51
CONECT   20   21   21
CONECT   22   23   35   41
CONECT   23   24   24   25
CONECT   25   26   26   32
CONECT   26   27   52
CONECT   27   28   29   29
CONECT   28   53   54   55
CONECT   29   30   56
CONECT   30   31   32   32
CONECT   31   57
CONECT   32   33
CONECT   33   34   34   35
CONECT   35   36   36
CONECT   36   37   38
CONECT   37   58
CONECT   38   39   59   60
CONECT   39   40   41   61
CONECT   40   62
CONECT   41   63
END

HMDB0030866
     RDKit          3D
Deoxyrubroskyrin
 63 69  0  0  0  0  0  0  0  0999 V2000
    7.8141    1.0710    0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3669    1.2981    0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8895    2.5326    0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4764    2.8444   -0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0517    4.0173   -0.1957 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5484    1.7204   -0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1840    1.9184   -0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6049    3.1611   -0.5259 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3423    0.7999   -0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8582   -0.4603   -0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1786   -0.6721   -0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7058   -1.9555   -0.2439 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0302    0.4306   -0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4720    0.1464   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8701   -1.0376    0.0478 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8511   -1.5655   -0.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0219   -1.1647   -1.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7371   -0.4639   -2.7420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9402   -0.1610   -1.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1097    1.0178   -0.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5756    2.1632   -0.5868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3545   -0.9494    0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0510    0.0020    1.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6696    0.3474    2.1286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3078    0.5652    0.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7436    1.8204    0.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9305    2.3201    0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4070    3.6728    0.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6876    1.6347   -0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2673    0.3749   -0.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0530   -0.2761   -1.8577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0918   -0.1101   -0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6201   -1.4171   -0.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2072   -2.1599   -1.6940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3520   -1.9448   -0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1283   -3.2186   -0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1182   -4.1147   -0.6015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8920   -3.8192    0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1538   -2.8253    1.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151   -2.6971    2.5192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0674   -1.4657    0.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0440   -0.0034    0.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4231    1.5772   -0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1819    1.4494    1.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5618    3.3677    0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9308    4.0677   -0.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1544   -2.7785   -0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -2.5556   -0.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5655   -2.0088   -2.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2633    0.3585   -3.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8022    0.1101   -1.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1467    2.3658    1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9977    3.5003    1.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5421    4.3203    1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0624    4.0982    0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6015    2.0385   -0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0011   -1.1318   -2.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3644   -4.9056   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2593   -4.2261   -0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2095   -4.6518    1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839   -3.1955    1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0270   -2.4060    3.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3460   -0.7703    1.3556 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
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 14  2  1  0
 41 16  1  0
 13  6  1  0
 35 22  1  0
 20  9  1  0
 41 22  1  0
 32 25  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  3 45  1  0
  8 46  1  0
 12 47  1  0
 16 48  1  0
 17 49  1  0
 18 50  1  0
 19 51  1  0
 26 52  1  0
 28 53  1  0
 28 54  1  0
 28 55  1  0
 29 56  1  0
 31 57  1  0
 37 58  1  0
 38 59  1  0
 38 60  1  0
 39 61  1  0
 40 62  1  0
 41 63  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₂₂O₁₁

Average Molecular Weight

558.4891

Monoisotopic Molecular Weight

558.116211546

IUPAC Name

8,12,14,18,25,28-hexahydroxy-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

8,12,14,18,25,28-hexahydroxy-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

52680-04-3

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=C1

InChI Identifier

InChI=1S/C30H22O11/c1-7-3-9-14(10(31)4-7)26(38)21-13(34)6-12(33)20-17-16-19(28(40)22(27(17)39)30(20,21)29(9)41)24(36)15-11(32)5-8(2)23(35)18(15)25(16)37/h3-5,12,17,20,22,27,31,33-34,36-37,39H,6H2,1-2H3

InChI Key

ZXFJPTIAJDFMNM-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
Aryl alkyl ketone
Aryl ketone
Quinone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Cyclic alcohol
Vinylogous acid
Ketone
Secondary alcohol
Enol
Polyol
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic oxide
Organic oxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030866)
Cytoplasm (HMDB: HMDB0030866)

Source

Endogenous

Endogenous (HMDB: HMDB0030866)

Exogenous

Food

Food (HMDB: HMDB0030866)

Exogenous (HMDB: HMDB0030866)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	255 °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	0.95 g/L	ALOGPS
logP	1.98	ALOGPS
logP	2.51	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	6.9	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	206.73 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	143.53 m³·mol⁻¹	ChemAxon
Polarizability	54.17 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]+	225.483	31661259
DarkChem	[M-H]-	217.325	31661259
DeepCCS	[M-2H]-	255.214	30932474
DeepCCS	[M+Na]+	229.679	30932474
AllCCS	[M+H]+	225.3	32859911
AllCCS	[M+H-H2O]+	223.7	32859911
AllCCS	[M+NH4]+	226.7	32859911
AllCCS	[M+Na]+	227.1	32859911
AllCCS	[M-H]-	228.1	32859911
AllCCS	[M+Na-2H]-	229.3	32859911
AllCCS	[M+HCOO]-	230.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.59 minutes	32390414
Predicted by Siyang on May 30, 2022	15.7542 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.64 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	29.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3389.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	245.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	119.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	163.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	120.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	709.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1071.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	98.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1129.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	634.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2314.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	532.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	574.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	636.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	60.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	284.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Deoxyrubroskyrin	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=C1	6429.0	Standard polar	33892256
Deoxyrubroskyrin	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=C1	3909.9	Standard non polar	33892256
Deoxyrubroskyrin	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=C1	5167.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Deoxyrubroskyrin,1TMS,isomer #1	CC1=CC(=O)C2=C(O)C3=C(C(O)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=CC(C)=CC(O[Si](C)(C)C)=C4C(=O)C2=C(O)CC(O)C13	5070.5	Semi standard non polar	33892256
Deoxyrubroskyrin,1TMS,isomer #2	CC1=CC(=O)C2=C(O)C3=C(C(O)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=CC(C)=CC(O)=C4C(=O)C2=C(O[Si](C)(C)C)CC(O)C13	5064.4	Semi standard non polar	33892256
Deoxyrubroskyrin,1TMS,isomer #3	CC1=CC(=O)C2=C(O)C3=C(C(O)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=CC(C)=CC(O)=C4C(=O)C2=C(O)CC(O[Si](C)(C)C)C13	5100.1	Semi standard non polar	33892256
Deoxyrubroskyrin,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=CC(C)=CC(O)=C4C(=O)C2=C(O)CC(O)C13	5066.1	Semi standard non polar	33892256
Deoxyrubroskyrin,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=CC(C)=CC(O)=C4C(=O)C2=C(O)CC(O)C13	5122.2	Semi standard non polar	33892256
Deoxyrubroskyrin,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=CC(C)=CC(O)=C4C(=O)C2=C(O)CC(O)C13	5100.8	Semi standard non polar	33892256
Deoxyrubroskyrin,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=CC(C)=CC(O[Si](C)(C)C)=C4C(=O)C2=C(O)CC(O)C13	5019.4	Semi standard non polar	33892256
Deoxyrubroskyrin,2TMS,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=CC(C)=CC(O)=C4C(=O)C2=C(O)CC(O[Si](C)(C)C)C13	5001.9	Semi standard non polar	33892256
Deoxyrubroskyrin,2TMS,isomer #11	CC1=CC(=O)C2=C(O)C3=C(C(O[Si](C)(C)C)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=CC(C)=CC(O)=C4C(=O)C2=C(O)CC(O[Si](C)(C)C)C13	5010.0	Semi standard non polar	33892256
Deoxyrubroskyrin,2TMS,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=CC(C)=CC(O)=C4C(=O)C2=C(O)CC(O[Si](C)(C)C)C13	4947.4	Semi standard non polar	33892256
Deoxyrubroskyrin,2TMS,isomer #13	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=CC(C)=CC(O)=C4C(=O)C2=C(O)CC(O)C13	4979.2	Semi standard non polar	33892256
Deoxyrubroskyrin,2TMS,isomer #14	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=CC(C)=CC(O)=C4C(=O)C2=C(O)CC(O)C13	4972.7	Semi standard non polar	33892256
Deoxyrubroskyrin,2TMS,isomer #15	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=CC(C)=CC(O)=C4C(=O)C2=C(O)CC(O)C13	5053.6	Semi standard non polar	33892256
Deoxyrubroskyrin,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=CC(C)=CC(O[Si](C)(C)C)=C4C(=O)C2=C(O)CC(O)C13	5020.8	Semi standard non polar	33892256
Deoxyrubroskyrin,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=CC(C)=CC(O[Si](C)(C)C)=C4C(=O)C2=C(O)CC(O)C13	4962.5	Semi standard non polar	33892256
Deoxyrubroskyrin,2TMS,isomer #4	CC1=CC(=O)C2=C(O)C3=C(C(O)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=CC(C)=CC(O[Si](C)(C)C)=C4C(=O)C2=C(O[Si](C)(C)C)CC(O)C13	4998.3	Semi standard non polar	33892256
Deoxyrubroskyrin,2TMS,isomer #5	CC1=CC(=O)C2=C(O)C3=C(C(O)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=CC(C)=CC(O[Si](C)(C)C)=C4C(=O)C2=C(O)CC(O[Si](C)(C)C)C13	4997.5	Semi standard non polar	33892256
Deoxyrubroskyrin,2TMS,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=CC(C)=CC(O)=C4C(=O)C2=C(O[Si](C)(C)C)CC(O)C13	4969.9	Semi standard non polar	33892256
Deoxyrubroskyrin,2TMS,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=CC(C)=CC(O)=C4C(=O)C2=C(O[Si](C)(C)C)CC(O)C13	4969.8	Semi standard non polar	33892256
Deoxyrubroskyrin,2TMS,isomer #8	CC1=CC(=O)C2=C(O)C3=C(C(O)=C2C1=O)C1C(O[Si](C)(C)C)C(C3=O)C23C(=O)C4=CC(C)=CC(O)=C4C(=O)C2=C(O[Si](C)(C)C)CC(O)C13	4894.5	Semi standard non polar	33892256
Deoxyrubroskyrin,2TMS,isomer #9	CC1=CC(=O)C2=C(O)C3=C(C(O)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=CC(C)=CC(O)=C4C(=O)C2=C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C13	4941.9	Semi standard non polar	33892256
Deoxyrubroskyrin,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=CC(C)=CC(O[Si](C)(C)C)=C4C(=O)C2=C(O)CC(O)C13	4935.5	Semi standard non polar	33892256
Deoxyrubroskyrin,3TMS,isomer #10	CC1=CC(=O)C2=C(O)C3=C(C(O)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=CC(C)=CC(O[Si](C)(C)C)=C4C(=O)C2=C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C13	4842.2	Semi standard non polar	33892256
Deoxyrubroskyrin,3TMS,isomer #11	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=CC(C)=CC(O)=C4C(=O)C2=C(O[Si](C)(C)C)CC(O)C13	4869.2	Semi standard non polar	33892256
Deoxyrubroskyrin,3TMS,isomer #12	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=CC(C)=CC(O)=C4C(=O)C2=C(O[Si](C)(C)C)CC(O)C13	4777.2	Semi standard non polar	33892256
Deoxyrubroskyrin,3TMS,isomer #13	CC1=CC(=O)C2=C(O[Si](C)(C)C)C3=C(C(O)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=CC(C)=CC(O)=C4C(=O)C2=C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C13	4801.8	Semi standard non polar	33892256
Deoxyrubroskyrin,3TMS,isomer #14	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=CC(C)=CC(O)=C4C(=O)C2=C(O[Si](C)(C)C)CC(O)C13	4760.5	Semi standard non polar	33892256
Deoxyrubroskyrin,3TMS,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=CC(C)=CC(O)=C4C(=O)C2=C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C13	4796.6	Semi standard non polar	33892256
Deoxyrubroskyrin,3TMS,isomer #16	CC1=CC(=O)C2=C(O)C3=C(C(O)=C2C1=O)C1C(O[Si](C)(C)C)C(C3=O)C23C(=O)C4=CC(C)=CC(O)=C4C(=O)C2=C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C13	4715.3	Semi standard non polar	33892256
Deoxyrubroskyrin,3TMS,isomer #17	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=CC(C)=CC(O)=C4C(=O)C2=C(O)CC(O[Si](C)(C)C)C13	4882.1	Semi standard non polar	33892256
Deoxyrubroskyrin,3TMS,isomer #18	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=CC(C)=CC(O)=C4C(=O)C2=C(O)CC(O[Si](C)(C)C)C13	4791.9	Semi standard non polar	33892256
Deoxyrubroskyrin,3TMS,isomer #19	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=CC(C)=CC(O)=C4C(=O)C2=C(O)CC(O[Si](C)(C)C)C13	4791.4	Semi standard non polar	33892256
Deoxyrubroskyrin,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=CC(C)=CC(O[Si](C)(C)C)=C4C(=O)C2=C(O)CC(O)C13	4849.2	Semi standard non polar	33892256
Deoxyrubroskyrin,3TMS,isomer #20	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=CC(C)=CC(O)=C4C(=O)C2=C(O)CC(O)C13	4868.4	Semi standard non polar	33892256
Deoxyrubroskyrin,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=CC(C)=CC(O[Si](C)(C)C)=C4C(=O)C2=C(O[Si](C)(C)C)CC(O)C13	4900.8	Semi standard non polar	33892256
Deoxyrubroskyrin,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=CC(C)=CC(O[Si](C)(C)C)=C4C(=O)C2=C(O)CC(O[Si](C)(C)C)C13	4866.9	Semi standard non polar	33892256
Deoxyrubroskyrin,3TMS,isomer #5	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=CC(C)=CC(O[Si](C)(C)C)=C4C(=O)C2=C(O)CC(O)C13	4836.9	Semi standard non polar	33892256
Deoxyrubroskyrin,3TMS,isomer #6	CC1=CC(=O)C2=C(O)C3=C(C(O[Si](C)(C)C)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=CC(C)=CC(O[Si](C)(C)C)=C4C(=O)C2=C(O[Si](C)(C)C)CC(O)C13	4885.2	Semi standard non polar	33892256
Deoxyrubroskyrin,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=CC(C)=CC(O[Si](C)(C)C)=C4C(=O)C2=C(O)CC(O[Si](C)(C)C)C13	4863.9	Semi standard non polar	33892256
Deoxyrubroskyrin,3TMS,isomer #8	CC1=CC(=O)C2=C(O)C3=C(C(O)=C2C1=O)C1C(O[Si](C)(C)C)C(C3=O)C23C(=O)C4=CC(C)=CC(O[Si](C)(C)C)=C4C(=O)C2=C(O[Si](C)(C)C)CC(O)C13	4801.0	Semi standard non polar	33892256
Deoxyrubroskyrin,3TMS,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=CC(C)=CC(O[Si](C)(C)C)=C4C(=O)C2=C(O)CC(O[Si](C)(C)C)C13	4796.2	Semi standard non polar	33892256
Deoxyrubroskyrin,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=CC(C)=CC(O[Si](C)(C)C)=C4C(=O)C2=C(O)CC(O)C13	4747.1	Semi standard non polar	33892256
Deoxyrubroskyrin,4TMS,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=CC(C)=CC(O[Si](C)(C)C)=C4C(=O)C2=C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C13	4632.4	Semi standard non polar	33892256
Deoxyrubroskyrin,4TMS,isomer #11	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=CC(C)=CC(O)=C4C(=O)C2=C(O[Si](C)(C)C)CC(O)C13	4671.1	Semi standard non polar	33892256
Deoxyrubroskyrin,4TMS,isomer #12	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=CC(C)=CC(O)=C4C(=O)C2=C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C13	4688.3	Semi standard non polar	33892256
Deoxyrubroskyrin,4TMS,isomer #13	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=CC(C)=CC(O)=C4C(=O)C2=C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C13	4604.3	Semi standard non polar	33892256
Deoxyrubroskyrin,4TMS,isomer #14	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=CC(C)=CC(O)=C4C(=O)C2=C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C13	4593.5	Semi standard non polar	33892256
Deoxyrubroskyrin,4TMS,isomer #15	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=CC(C)=CC(O)=C4C(=O)C2=C(O)CC(O[Si](C)(C)C)C13	4677.2	Semi standard non polar	33892256
Deoxyrubroskyrin,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=CC(C)=CC(O[Si](C)(C)C)=C4C(=O)C2=C(O[Si](C)(C)C)CC(O)C13	4787.1	Semi standard non polar	33892256
Deoxyrubroskyrin,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=CC(C)=CC(O[Si](C)(C)C)=C4C(=O)C2=C(O)CC(O[Si](C)(C)C)C13	4754.9	Semi standard non polar	33892256
Deoxyrubroskyrin,4TMS,isomer #4	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=CC(C)=CC(O[Si](C)(C)C)=C4C(=O)C2=C(O[Si](C)(C)C)CC(O)C13	4702.3	Semi standard non polar	33892256
Deoxyrubroskyrin,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=CC(C)=CC(O[Si](C)(C)C)=C4C(=O)C2=C(O)CC(O[Si](C)(C)C)C13	4672.2	Semi standard non polar	33892256
Deoxyrubroskyrin,4TMS,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=CC(C)=CC(O[Si](C)(C)C)=C4C(=O)C2=C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C13	4728.0	Semi standard non polar	33892256
Deoxyrubroskyrin,4TMS,isomer #7	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=CC(C)=CC(O[Si](C)(C)C)=C4C(=O)C2=C(O[Si](C)(C)C)CC(O)C13	4683.3	Semi standard non polar	33892256
Deoxyrubroskyrin,4TMS,isomer #8	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=CC(C)=CC(O[Si](C)(C)C)=C4C(=O)C2=C(O)CC(O[Si](C)(C)C)C13	4666.7	Semi standard non polar	33892256
Deoxyrubroskyrin,4TMS,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=CC(C)=CC(O[Si](C)(C)C)=C4C(=O)C2=C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C13	4714.8	Semi standard non polar	33892256
Deoxyrubroskyrin,1TBDMS,isomer #1	CC1=CC(=O)C2=C(O)C3=C(C(O)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=CC(C)=CC(O[Si](C)(C)C(C)(C)C)=C4C(=O)C2=C(O)CC(O)C13	5243.3	Semi standard non polar	33892256
Deoxyrubroskyrin,1TBDMS,isomer #2	CC1=CC(=O)C2=C(O)C3=C(C(O)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=CC(C)=CC(O)=C4C(=O)C2=C(O[Si](C)(C)C(C)(C)C)CC(O)C13	5295.7	Semi standard non polar	33892256
Deoxyrubroskyrin,1TBDMS,isomer #3	CC1=CC(=O)C2=C(O)C3=C(C(O)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=CC(C)=CC(O)=C4C(=O)C2=C(O)CC(O[Si](C)(C)C(C)(C)C)C13	5327.8	Semi standard non polar	33892256
Deoxyrubroskyrin,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=CC(C)=CC(O)=C4C(=O)C2=C(O)CC(O)C13	5304.2	Semi standard non polar	33892256
Deoxyrubroskyrin,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=CC(C)=CC(O)=C4C(=O)C2=C(O)CC(O)C13	5302.6	Semi standard non polar	33892256
Deoxyrubroskyrin,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=CC(C)=CC(O)=C4C(=O)C2=C(O)CC(O)C13	5286.3	Semi standard non polar	33892256
Deoxyrubroskyrin,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=CC(C)=CC(O[Si](C)(C)C(C)(C)C)=C4C(=O)C2=C(O)CC(O)C13	5421.6	Semi standard non polar	33892256
Deoxyrubroskyrin,2TBDMS,isomer #10	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=CC(C)=CC(O)=C4C(=O)C2=C(O)CC(O[Si](C)(C)C(C)(C)C)C13	5422.6	Semi standard non polar	33892256
Deoxyrubroskyrin,2TBDMS,isomer #11	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=CC(C)=CC(O)=C4C(=O)C2=C(O)CC(O[Si](C)(C)C(C)(C)C)C13	5431.0	Semi standard non polar	33892256
Deoxyrubroskyrin,2TBDMS,isomer #12	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=CC(C)=CC(O)=C4C(=O)C2=C(O)CC(O[Si](C)(C)C(C)(C)C)C13	5374.8	Semi standard non polar	33892256
Deoxyrubroskyrin,2TBDMS,isomer #13	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=CC(C)=CC(O)=C4C(=O)C2=C(O)CC(O)C13	5398.2	Semi standard non polar	33892256
Deoxyrubroskyrin,2TBDMS,isomer #14	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=CC(C)=CC(O)=C4C(=O)C2=C(O)CC(O)C13	5399.2	Semi standard non polar	33892256
Deoxyrubroskyrin,2TBDMS,isomer #15	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=CC(C)=CC(O)=C4C(=O)C2=C(O)CC(O)C13	5462.2	Semi standard non polar	33892256
Deoxyrubroskyrin,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=CC(C)=CC(O[Si](C)(C)C(C)(C)C)=C4C(=O)C2=C(O)CC(O)C13	5426.4	Semi standard non polar	33892256
Deoxyrubroskyrin,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=CC(C)=CC(O[Si](C)(C)C(C)(C)C)=C4C(=O)C2=C(O)CC(O)C13	5371.0	Semi standard non polar	33892256
Deoxyrubroskyrin,2TBDMS,isomer #4	CC1=CC(=O)C2=C(O)C3=C(C(O)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=CC(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	5426.0	Semi standard non polar	33892256
Deoxyrubroskyrin,2TBDMS,isomer #5	CC1=CC(=O)C2=C(O)C3=C(C(O)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=CC(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	5404.8	Semi standard non polar	33892256
Deoxyrubroskyrin,2TBDMS,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=CC(C)=CC(O)=C4C(=O)C2=C(O[Si](C)(C)C(C)(C)C)CC(O)C13	5392.3	Semi standard non polar	33892256
Deoxyrubroskyrin,2TBDMS,isomer #7	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=CC(C)=CC(O)=C4C(=O)C2=C(O[Si](C)(C)C(C)(C)C)CC(O)C13	5388.1	Semi standard non polar	33892256
Deoxyrubroskyrin,2TBDMS,isomer #8	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=CC(C)=CC(O)=C4C(=O)C2=C(O[Si](C)(C)C(C)(C)C)CC(O)C13	5333.1	Semi standard non polar	33892256
Deoxyrubroskyrin,2TBDMS,isomer #9	CC1=CC(=O)C2=C(O)C3=C(C(O)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=CC(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	5380.7	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 - Deoxyrubroskyrin GC-MS (Non-derivatized) - 70eV, Positive	splash10-01r6-0020090000-3478a2e07df256535df2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxyrubroskyrin GC-MS (1 TMS) - 70eV, Positive	splash10-0ir9-0030069000-d4c3cdc9df35999524e4	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxyrubroskyrin GC-MS ("Deoxyrubroskyrin,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxyrubroskyrin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxyrubroskyrin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxyrubroskyrin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxyrubroskyrin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxyrubroskyrin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxyrubroskyrin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxyrubroskyrin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxyrubroskyrin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxyrubroskyrin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxyrubroskyrin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxyrubroskyrin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxyrubroskyrin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxyrubroskyrin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxyrubroskyrin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxyrubroskyrin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxyrubroskyrin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxyrubroskyrin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxyrubroskyrin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxyrubroskyrin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxyrubroskyrin GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxyrubroskyrin GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxyrubroskyrin GC-MS (TMS_3_2) - 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 - Deoxyrubroskyrin 10V, Positive-QTOF	splash10-006x-0000090000-87c6fe0eb355980f0c6c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxyrubroskyrin 20V, Positive-QTOF	splash10-00dl-0100590000-5779a4a5696001810e06	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxyrubroskyrin 40V, Positive-QTOF	splash10-00di-1112190000-9223be229f69fbd0bf59	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxyrubroskyrin 10V, Negative-QTOF	splash10-0a4r-0000090000-32e2846e38889395e8b0	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxyrubroskyrin 20V, Negative-QTOF	splash10-052r-0000190000-57f113b4b7e929a7fcd9	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxyrubroskyrin 40V, Negative-QTOF	splash10-052r-2221980000-2510bacefd500010cec8	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxyrubroskyrin 10V, Positive-QTOF	splash10-0a4i-0000090000-298ee60b8ce2f51417f6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxyrubroskyrin 20V, Positive-QTOF	splash10-0a4l-0000090000-d94482c6e2d14ad08a0d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxyrubroskyrin 40V, Positive-QTOF	splash10-000x-2313790000-ee6df56848a1370ae186	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxyrubroskyrin 10V, Negative-QTOF	splash10-0a4i-0000090000-880428ba01921920420c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxyrubroskyrin 20V, Negative-QTOF	splash10-0a4i-0000090000-f912990624163269bd12	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxyrubroskyrin 40V, Negative-QTOF	splash10-0570-1211190000-4f199674c7847ef28aad	2021-09-25	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

FDB002826

KNApSAcK ID

Not Available

Chemspider ID

35013275

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 Deoxyrubroskyrin (HMDB0030866)

MOL for HMDB0030866 (Deoxyrubroskyrin)

3D MOL for HMDB0030866 (Deoxyrubroskyrin)

3D SDF for HMDB0030866 (Deoxyrubroskyrin)

3D-SDF for HMDB0030866 (Deoxyrubroskyrin)

PDB for HMDB0030866 (Deoxyrubroskyrin)

3D PDB for HMDB0030866 (Deoxyrubroskyrin)

SMILES for HMDB0030866 (Deoxyrubroskyrin)

INCHI for HMDB0030866 (Deoxyrubroskyrin)

Structure for HMDB0030866 (Deoxyrubroskyrin)

3D Structure for HMDB0030866 (Deoxyrubroskyrin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra