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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:25:10 UTC

Update Date

2022-11-23 22:29:16 UTC

HMDB ID

HMDB0254226

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Luteoskyrin

Description

Luteoskyrin belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position. Based on a literature review a significant number of articles have been published on Luteoskyrin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Luteoskyrin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Luteoskyrin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv0541 02241212502D          

 42 49  0  0  0  0            999 V2000
    0.6182   -4.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9729   -4.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 40  1  0  0  0  0
 14 41  1  0  0  0  0
  4 42  1  0  0  0  0
M  END

HMDB0254226
     RDKit          3D
LUTEOSKYRIN
 64 71  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv0541 02241212502D          

 42 49  0  0  0  0            999 V2000
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  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 13 28  1  0  0  0  0
 18 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 12 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 11 34  1  0  0  0  0
 34 35  2  0  0  0  0
  5 35  1  0  0  0  0
 35 36  1  0  0  0  0
 24 37  1  0  0  0  0
 23 38  1  0  0  0  0
 21 39  1  0  0  0  0
 19 40  1  0  0  0  0
 14 41  1  0  0  0  0
  4 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254226

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(O)=C2C(O)=C3C(=O)C4C(O)C5C6C(O)C(C(=O)C7=C(O)C8=C(O)C=C(C)C(O)=C8C(=O)C467)C35C(=O)C2=C1O

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

> <INCHI_KEY>
FAZDYVMEXQHRLI-UHFFFAOYSA-N

> <FORMULA>
C30H22O12

> <MOLECULAR_WEIGHT>
574.4885

> <EXACT_MASS>
574.111126168

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
54.87610768349246

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,8,10,14,20,23,25,28-octahydroxy-6,21-dimethyloctacyclo[14.11.1.0²,¹¹.0²,¹⁵.0⁴,⁹.0¹³,¹⁷.0¹⁷,²⁶.0¹⁹,²⁴]octacosa-4,6,8,10,19,21,23,25-octaene-3,12,18,27-tetrone

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
1.1059799306666658

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.232376429703883

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.566740446371182

> <JCHEM_PKA_STRONGEST_BASIC>
-4.338395485455224

> <JCHEM_POLAR_SURFACE_AREA>
230.11999999999995

> <JCHEM_REFRACTIVITY>
143.68880000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,8,10,14,20,23,25,28-octahydroxy-6,21-dimethyloctacyclo[14.11.1.0²,¹¹.0²,¹⁵.0⁴,⁹.0¹³,¹⁷.0¹⁷,²⁶.0¹⁹,²⁴]octacosa-4,6,8,10,19,21,23,25-octaene-3,12,18,27-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254226
     RDKit          3D
LUTEOSKYRIN
 64 71  0  0  0  0  0  0  0  0999 V2000
    7.6238    0.1922   -1.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3045   -0.0759   -0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1914   -0.9080    0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9954   -1.1733    0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9055   -2.0213    2.0730 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8519   -0.5758    0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9155    0.2757   -0.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1438    0.5038   -1.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1862    1.3613   -2.3327 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7098    0.9352   -1.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8606    1.7794   -2.0514 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    0.6247   -0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4197   -0.2809    0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5431   -0.8184    1.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4687   -1.6640    2.1457 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1293   -0.5446    1.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0580   -1.6392    1.7797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8630    0.5470    1.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0301    1.8382    1.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843    1.7143    2.0256 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5025    1.7997   -0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8218    1.5846   -1.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3033    0.9348   -2.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3462    1.8968   -3.0786 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6582   -0.1048   -1.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2121   -1.2116   -1.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0984   -2.4059   -1.2033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5393   -0.7481   -0.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5691   -1.5828   -0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3607   -2.8719   -1.3523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8859   -1.1866   -0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9512   -2.0690   -0.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8874   -3.3519   -0.9408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1888   -1.5430   -0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3426   -0.2671    0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6725    0.2268    0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2779    0.5718    0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4239    1.8592    0.8821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0435    0.1211    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9436    1.0571    0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1197    2.2646    0.3954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5789    0.6161   -0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9802    1.1938   -1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3153   -0.6216   -1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4769    0.1401   -2.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0971   -1.3649    0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7779   -2.4418    2.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0526    1.5719   -2.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7663   -1.2247    3.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5560    0.5429    1.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6456    2.7300    1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7627    2.0794    2.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9562    2.7673   -0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3273    2.5341   -1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1436    0.4727   -2.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3160    2.8071   -2.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3548   -0.4781   -2.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8839   -3.5021   -0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1641   -3.8739   -1.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0289   -2.2137   -0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5960    0.3989    1.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4441   -0.5270    0.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8814    1.1668    0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3203    2.1825    1.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  7 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
  8  2  1  0
 21 12  1  0
 42 22  1  0
 14  6  1  0
 42 18  1  0
 25 12  1  0
 42 28  1  0
 39 31  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  3 46  1  0
  5 47  1  0
  9 48  1  0
 15 49  1  0
 18 50  1  0
 19 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
 24 56  1  0
 25 57  1  0
 30 58  1  0
 33 59  1  0
 34 60  1  0
 36 61  1  0
 36 62  1  0
 36 63  1  0
 38 64  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       1.154  -8.962   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.816  -7.571   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.351  -7.450   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.013  -6.059   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.140  -4.791   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.605  -4.913   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.943  -6.303   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.592  -6.425   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.769  -3.634   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.763  -3.790   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.363  -2.131   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.575  -0.633   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.513  -0.423   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.223  -2.200   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.755  -1.782   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.980  -0.629   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.475  -1.000   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.467   0.871   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.718   0.249   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.799   1.940   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.320   2.179   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.874   3.615   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.907   4.814   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.385   4.575   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.831   3.138   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.678   2.636   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.948   3.507   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.601   0.995   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.776   0.638   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.876   1.192   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.237   2.594   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.876  -0.643   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.411  -0.522   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.009  -2.050   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.833  -3.399   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.371  -3.332   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -0.418   5.773   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -3.461   6.251   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -4.287   0.980   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.301  -0.906   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.964  -3.550   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       5.548  -5.937   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   42                                                  
CONECT    5    4    6   35                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7                                                            
CONECT    9    6   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   15   34                                             
CONECT   12   11   13   30                                                  
CONECT   13   12   14   28                                                  
CONECT   14   13   15   41                                                  
CONECT   15   14   11   16                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   28                                                  
CONECT   19   18   20   40                                                  
CONECT   20   19   21   25                                                  
CONECT   21   20   22   39                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   38                                                  
CONECT   24   23   25   37                                                  
CONECT   25   24   20   26                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   13   18   29                                             
CONECT   29   28   30   32                                                  
CONECT   30   29   12   31                                                  
CONECT   31   30                                                            
CONECT   32   29   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   11   35                                                  
CONECT   35   34    5   36                                                  
CONECT   36   35                                                            
CONECT   37   24                                                            
CONECT   38   23                                                            
CONECT   39   21                                                            
CONECT   40   19                                                            
CONECT   41   14                                                            
CONECT   42    4                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   98    0
END

COMPND    HMDB0254226
HETATM    1  C1  UNL     1       7.624   0.192  -1.410  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.305  -0.076  -0.754  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.191  -0.908   0.341  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.995  -1.173   0.964  1.00  0.00           C  
HETATM    5  O1  UNL     1       4.905  -2.021   2.073  1.00  0.00           O  
HETATM    6  C5  UNL     1       3.852  -0.576   0.467  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.915   0.276  -0.639  1.00  0.00           C  
HETATM    8  C7  UNL     1       5.144   0.504  -1.222  1.00  0.00           C  
HETATM    9  O2  UNL     1       5.186   1.361  -2.333  1.00  0.00           O  
HETATM   10  C8  UNL     1       2.710   0.935  -1.147  1.00  0.00           C  
HETATM   11  O3  UNL     1       2.861   1.779  -2.051  1.00  0.00           O  
HETATM   12  C9  UNL     1       1.369   0.625  -0.622  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.420  -0.281   0.556  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.543  -0.818   1.035  1.00  0.00           C  
HETATM   15  O4  UNL     1       2.469  -1.664   2.146  1.00  0.00           O  
HETATM   16  C12 UNL     1       0.129  -0.545   1.205  1.00  0.00           C  
HETATM   17  O5  UNL     1      -0.058  -1.639   1.780  1.00  0.00           O  
HETATM   18  C13 UNL     1      -0.863   0.547   1.119  1.00  0.00           C  
HETATM   19  C14 UNL     1      -0.030   1.838   1.095  1.00  0.00           C  
HETATM   20  O6  UNL     1       0.984   1.714   2.026  1.00  0.00           O  
HETATM   21  C15 UNL     1       0.503   1.800  -0.327  1.00  0.00           C  
HETATM   22  C16 UNL     1      -0.822   1.585  -1.073  1.00  0.00           C  
HETATM   23  C17 UNL     1      -0.303   0.935  -2.345  1.00  0.00           C  
HETATM   24  O7  UNL     1       0.346   1.897  -3.079  1.00  0.00           O  
HETATM   25  C18 UNL     1       0.658  -0.105  -1.775  1.00  0.00           C  
HETATM   26  C19 UNL     1      -0.212  -1.212  -1.257  1.00  0.00           C  
HETATM   27  O8  UNL     1       0.098  -2.406  -1.203  1.00  0.00           O  
HETATM   28  C20 UNL     1      -1.539  -0.748  -0.793  1.00  0.00           C  
HETATM   29  C21 UNL     1      -2.569  -1.583  -0.859  1.00  0.00           C  
HETATM   30  O9  UNL     1      -2.361  -2.872  -1.352  1.00  0.00           O  
HETATM   31  C22 UNL     1      -3.886  -1.187  -0.448  1.00  0.00           C  
HETATM   32  C23 UNL     1      -4.951  -2.069  -0.507  1.00  0.00           C  
HETATM   33  O10 UNL     1      -4.887  -3.352  -0.941  1.00  0.00           O  
HETATM   34  C24 UNL     1      -6.189  -1.543  -0.067  1.00  0.00           C  
HETATM   35  C25 UNL     1      -6.343  -0.267   0.385  1.00  0.00           C  
HETATM   36  C26 UNL     1      -7.672   0.227   0.834  1.00  0.00           C  
HETATM   37  C27 UNL     1      -5.278   0.572   0.429  1.00  0.00           C  
HETATM   38  O11 UNL     1      -5.424   1.859   0.882  1.00  0.00           O  
HETATM   39  C28 UNL     1      -4.044   0.121   0.014  1.00  0.00           C  
HETATM   40  C29 UNL     1      -2.944   1.057   0.080  1.00  0.00           C  
HETATM   41  O12 UNL     1      -3.120   2.265   0.395  1.00  0.00           O  
HETATM   42  C30 UNL     1      -1.579   0.616  -0.223  1.00  0.00           C  
HETATM   43  H1  UNL     1       7.980   1.194  -1.093  1.00  0.00           H  
HETATM   44  H2  UNL     1       8.315  -0.622  -1.107  1.00  0.00           H  
HETATM   45  H3  UNL     1       7.477   0.140  -2.511  1.00  0.00           H  
HETATM   46  H4  UNL     1       7.097  -1.365   0.713  1.00  0.00           H  
HETATM   47  H5  UNL     1       5.778  -2.442   2.407  1.00  0.00           H  
HETATM   48  H6  UNL     1       6.053   1.572  -2.808  1.00  0.00           H  
HETATM   49  H7  UNL     1       2.766  -1.225   3.029  1.00  0.00           H  
HETATM   50  H8  UNL     1      -1.556   0.543   1.974  1.00  0.00           H  
HETATM   51  H9  UNL     1      -0.646   2.730   1.198  1.00  0.00           H  
HETATM   52  H10 UNL     1       0.763   2.079   2.898  1.00  0.00           H  
HETATM   53  H11 UNL     1       0.956   2.767  -0.588  1.00  0.00           H  
HETATM   54  H12 UNL     1      -1.327   2.534  -1.244  1.00  0.00           H  
HETATM   55  H13 UNL     1      -1.144   0.473  -2.869  1.00  0.00           H  
HETATM   56  H14 UNL     1       0.316   2.807  -2.679  1.00  0.00           H  
HETATM   57  H15 UNL     1       1.355  -0.478  -2.530  1.00  0.00           H  
HETATM   58  H16 UNL     1      -1.884  -3.502  -0.699  1.00  0.00           H  
HETATM   59  H17 UNL     1      -4.164  -3.874  -1.270  1.00  0.00           H  
HETATM   60  H18 UNL     1      -7.029  -2.214  -0.105  1.00  0.00           H  
HETATM   61  H19 UNL     1      -7.596   0.399   1.932  1.00  0.00           H  
HETATM   62  H20 UNL     1      -8.444  -0.527   0.637  1.00  0.00           H  
HETATM   63  H21 UNL     1      -7.881   1.167   0.282  1.00  0.00           H  
HETATM   64  H22 UNL     1      -6.320   2.182   1.182  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3    3    8
CONECT    3    4   46
CONECT    4    5    6    6
CONECT    5   47
CONECT    6    7   14
CONECT    7    8    8   10
CONECT    8    9
CONECT    9   48
CONECT   10   11   11   12
CONECT   12   13   21   25
CONECT   13   14   14   16
CONECT   14   15
CONECT   15   49
CONECT   16   17   17   18
CONECT   18   19   42   50
CONECT   19   20   21   51
CONECT   20   52
CONECT   21   22   53
CONECT   22   23   42   54
CONECT   23   24   25   55
CONECT   24   56
CONECT   25   26   57
CONECT   26   27   27   28
CONECT   28   29   29   42
CONECT   29   30   31
CONECT   30   58
CONECT   31   32   32   39
CONECT   32   33   34
CONECT   33   59
CONECT   34   35   35   60
CONECT   35   36   37
CONECT   36   61   62   63
CONECT   37   38   39   39
CONECT   38   64
CONECT   39   40
CONECT   40   41   41   42
END

HMDB0254226
     RDKit          3D
LUTEOSKYRIN
 64 71  0  0  0  0  0  0  0  0999 V2000
    7.6238    0.1922   -1.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3045   -0.0759   -0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1914   -0.9080    0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9954   -1.1733    0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9055   -2.0213    2.0730 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8519   -0.5758    0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9155    0.2757   -0.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1438    0.5038   -1.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1862    1.3613   -2.3327 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7098    0.9352   -1.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8606    1.7794   -2.0514 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    0.6247   -0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4197   -0.2809    0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5431   -0.8184    1.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4687   -1.6640    2.1457 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1293   -0.5446    1.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0580   -1.6392    1.7797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8630    0.5470    1.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0301    1.8382    1.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843    1.7143    2.0256 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5025    1.7997   -0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8218    1.5846   -1.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3033    0.9348   -2.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3462    1.8968   -3.0786 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6582   -0.1048   -1.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2121   -1.2116   -1.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0984   -2.4059   -1.2033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5393   -0.7481   -0.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5691   -1.5828   -0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3607   -2.8719   -1.3523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8859   -1.1866   -0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9512   -2.0690   -0.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8874   -3.3519   -0.9408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1888   -1.5430   -0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3426   -0.2671    0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6725    0.2268    0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2779    0.5718    0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4239    1.8592    0.8821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0435    0.1211    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9436    1.0571    0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1197    2.2646    0.3954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5789    0.6161   -0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9802    1.1938   -1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3153   -0.6216   -1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4769    0.1401   -2.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0971   -1.3649    0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7779   -2.4418    2.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0526    1.5719   -2.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7663   -1.2247    3.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5560    0.5429    1.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6456    2.7300    1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7627    2.0794    2.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9562    2.7673   -0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3273    2.5341   -1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1436    0.4727   -2.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3160    2.8071   -2.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3548   -0.4781   -2.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8839   -3.5021   -0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1641   -3.8739   -1.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0289   -2.2137   -0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5960    0.3989    1.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4441   -0.5270    0.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8814    1.1668    0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3203    2.1825    1.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  7 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
  8  2  1  0
 21 12  1  0
 42 22  1  0
 14  6  1  0
 42 18  1  0
 25 12  1  0
 42 28  1  0
 39 31  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  3 46  1  0
  5 47  1  0
  9 48  1  0
 15 49  1  0
 18 50  1  0
 19 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
 24 56  1  0
 25 57  1  0
 30 58  1  0
 33 59  1  0
 34 60  1  0
 36 61  1  0
 36 62  1  0
 36 63  1  0
 38 64  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₂₂O₁₂

Average Molecular Weight

574.4885

Monoisotopic Molecular Weight

574.111126168

IUPAC Name

5,8,10,14,20,23,25,28-octahydroxy-6,21-dimethyloctacyclo[14.11.1.0²,¹¹.0²,¹⁵.0⁴,⁹.0¹³,¹⁷.0¹⁷,²⁶.0¹⁹,²⁴]octacosa-4,6,8,10,19,21,23,25-octaene-3,12,18,27-tetrone

Traditional Name

5,8,10,14,20,23,25,28-octahydroxy-6,21-dimethyloctacyclo[14.11.1.0²,¹¹.0²,¹⁵.0⁴,⁹.0¹³,¹⁷.0¹⁷,²⁶.0¹⁹,²⁴]octacosa-4,6,8,10,19,21,23,25-octaene-3,12,18,27-tetrone

CAS Registry Number

Not Available

SMILES

CC1=CC(O)=C2C(O)=C3C(=O)C4C(O)C5C6C(O)C(C(=O)C7=C(O)C8=C(O)C=C(C)C(O)=C8C(=O)C467)C35C(=O)C2=C1O

InChI Identifier

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

InChI Key

FAZDYVMEXQHRLI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Naphthols and derivatives

Direct Parent

Naphthols and derivatives

Alternative Parents

Substituents

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

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Cellular substructure

Cytoplasm (HMDB: HMDB0254226)
Extracellular (HMDB: HMDB0254226)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.74	ALOGPS
logP	1.11	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	5.57	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	230.12 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	143.69 m³·mol⁻¹	ChemAxon
Polarizability	54.88 Å³	ChemAxon
Number of Rings	8	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
AllCCS	[M+H]+	226.2	32859911
AllCCS	[M+H-H2O]+	224.8	32859911
AllCCS	[M+NH4]+	227.5	32859911
AllCCS	[M+Na]+	227.9	32859911
AllCCS	[M-H]-	229.6	32859911
AllCCS	[M+Na-2H]-	230.9	32859911
AllCCS	[M+HCOO]-	232.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
LUTEOSKYRIN	CC1=CC(O)=C2C(O)=C3C(=O)C4C(O)C5C6C(O)C(C(=O)C7=C(O)C8=C(O)C=C(C)C(O)=C8C(=O)C467)C35C(=O)C2=C1O	6568.8	Standard polar	33892256
LUTEOSKYRIN	CC1=CC(O)=C2C(O)=C3C(=O)C4C(O)C5C6C(O)C(C(=O)C7=C(O)C8=C(O)C=C(C)C(O)=C8C(=O)C467)C35C(=O)C2=C1O	4064.4	Standard non polar	33892256
LUTEOSKYRIN	CC1=CC(O)=C2C(O)=C3C(=O)C4C(O)C5C6C(O)C(C(=O)C7=C(O)C8=C(O)C=C(C)C(O)=C8C(=O)C467)C35C(=O)C2=C1O	5328.4	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 - Luteoskyrin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Luteoskyrin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Luteoskyrin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Luteoskyrin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Luteoskyrin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Luteoskyrin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Luteoskyrin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Luteoskyrin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Luteoskyrin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Luteoskyrin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Luteoskyrin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Luteoskyrin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Luteoskyrin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Luteoskyrin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Luteoskyrin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Luteoskyrin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Luteoskyrin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Luteoskyrin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Luteoskyrin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Luteoskyrin GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Luteoskyrin GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Luteoskyrin GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Luteoskyrin GC-MS (TMS_2_18) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Luteoskyrin GC-MS (TMS_2_19) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Luteoskyrin GC-MS (TMS_2_20) - 70eV, Positive	Not Available	2021-11-04	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 - Luteoskyrin 10V, Positive-QTOF	splash10-0a70-0000090000-2802b1bfb3a08a9f9f92	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteoskyrin 20V, Positive-QTOF	splash10-0pdr-0401690000-950a77ce1902c5fe5df9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteoskyrin 40V, Positive-QTOF	splash10-000i-0204590000-bfc526ba9b4e7659962d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteoskyrin 10V, Negative-QTOF	splash10-00di-0000090000-2adda3d26a159a3cf30f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteoskyrin 20V, Negative-QTOF	splash10-05fr-0000090000-8a1008a036e816f04aca	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteoskyrin 40V, Negative-QTOF	splash10-0abc-6502590000-e7ca8c894d5cdc2fbcfb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteoskyrin 10V, Positive-QTOF	splash10-004i-0000090000-8c8d92232af9500789ce	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteoskyrin 20V, Positive-QTOF	splash10-004i-0000090000-20978721d0c4f47f2169	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteoskyrin 40V, Positive-QTOF	splash10-00ba-1200590000-171c06e8dc09c6a3c12d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteoskyrin 10V, Negative-QTOF	splash10-00di-0000090000-2f6d4dc81e5e1f72f718	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteoskyrin 20V, Negative-QTOF	splash10-00di-0000090000-8d09ffbe7956495fbdc4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteoskyrin 40V, Negative-QTOF	splash10-00fr-0200590000-969c4740eb3e9fb1bf8f	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28613

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Luteoskyrin

METLIN ID

Not Available

PubChem Compound

30840

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Luteoskyrin (HMDB0254226)

MOL for HMDB0254226 (Luteoskyrin)

3D MOL for HMDB0254226 (Luteoskyrin)

3D SDF for HMDB0254226 (Luteoskyrin)

3D-SDF for HMDB0254226 (Luteoskyrin)

PDB for HMDB0254226 (Luteoskyrin)

3D PDB for HMDB0254226 (Luteoskyrin)

SMILES for HMDB0254226 (Luteoskyrin)

INCHI for HMDB0254226 (Luteoskyrin)

Structure for HMDB0254226 (Luteoskyrin)

3D Structure for HMDB0254226 (Luteoskyrin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra