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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-07 08:41:17 UTC

Update Date

2021-09-26 22:50:27 UTC

HMDB ID

HMDB0242737

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Sordarin

Description

Sordarin belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. Based on a literature review a significant number of articles have been published on Sordarin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Sordarin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Sordarin 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

  Mrv1533004171511202D          

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M  END

HMDB0242737
     RDKit          3D
Sordarin
 75 79  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv1533004171511202D          

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 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 22 26  1  0  0  0  0
 10 26  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 18 30  1  0  0  0  0
 30 31  2  0  0  0  0
  7 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
  3 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242737

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1C(C)OC(OCC23CC4C(C)CCC4C4(CC2C=C(C(C)C)C34C(O)=O)C=O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H40O8/c1-13(2)19-8-16-9-25(11-28)18-7-6-14(3)17(18)10-26(16,27(19,25)24(31)32)12-34-23-21(30)20(29)22(33-5)15(4)35-23/h8,11,13-18,20-23,29-30H,6-7,9-10,12H2,1-5H3,(H,31,32)

> <INCHI_KEY>
OGGVRVMISBQNMQ-UHFFFAOYSA-N

> <FORMULA>
C27H40O8

> <MOLECULAR_WEIGHT>
492.609

> <EXACT_MASS>
492.272318248

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
53.32282222341812

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxy]methyl}-9-formyl-5-methyl-13-(propan-2-yl)tetracyclo[7.4.0.0²,¹¹.0⁴,⁸]tridec-12-ene-1-carboxylic acid

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
2.106303971333333

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.278874515867924

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.179115773290818

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6804000200793787

> <JCHEM_POLAR_SURFACE_AREA>
122.52000000000001

> <JCHEM_REFRACTIVITY>
126.51859999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxy]methyl}-9-formyl-13-isopropyl-5-methyltetracyclo[7.4.0.0²,¹¹.0⁴,⁸]tridec-12-ene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242737
     RDKit          3D
Sordarin
 75 79  0  0  0  0  0  0  0  0999 V2000
    6.0306    2.1057    0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9648    0.7474   -0.1901 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6294    0.2936   -0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5758   -0.7962    0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4776   -0.1581    2.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5553   -1.6878    0.7239 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5013   -1.1443   -0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4087   -1.8409    0.1129 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2404   -1.5689    0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6480   -0.6107   -0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0881    0.7181   -0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9938    1.8833   -0.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7321    3.0801    0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185    4.2485   -0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    3.5519    0.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1072    2.5727    0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4452    1.6308   -0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7985    0.2085   -0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2713    0.0945   -0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9447    0.1575   -1.3165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3472   -0.4239   -1.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1272   -1.2231   -1.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6502   -2.4982   -0.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5536   -2.0551    0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7171   -2.8503    0.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9341   -3.2474    1.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7029   -4.1712   -0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0675   -0.6803    0.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9424   -0.4269    1.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1644   -1.2928    2.7644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5647    0.7851    2.4443 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0988   -1.2095   -1.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2284   -0.9838   -2.5089 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2733   -0.2623   -1.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8848    0.8437   -2.3106 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4206    2.6494   -0.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0546    2.4633    0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5408    2.3059    1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0140    1.1720    0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5809   -1.3135    0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8138   -0.7820    2.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4531   -0.1192    2.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9850    0.8387    2.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358   -0.0915    0.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204   -2.4784    0.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3907   -1.1682    1.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4519    0.9724    0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7169    0.7010   -1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6969    2.2578   -1.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0326    2.7837    1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0271    5.0467    0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8351    4.0509   -0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8034    4.6734   -1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2881    4.6082    0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9949    3.4977    1.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9177    3.1974   -0.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6581    2.0780    1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8772    1.9354   -1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7323   -0.0456    0.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2431    0.3172   -2.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1666   -1.1265   -2.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4265   -1.3888   -2.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3462   -3.4955   -1.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6978   -2.3844    0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7087   -4.0994    1.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0947   -3.7713    2.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4845   -2.5293    2.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5158   -4.7958    0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7495   -4.6875   -0.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8882   -4.0050   -1.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9877    1.1797    3.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5400   -2.2384   -1.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1567   -0.0389   -2.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1757   -0.7380   -1.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2501    0.7794   -3.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 24 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
  7 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34  3  1  0
 22 10  1  0
 28 10  1  0
 17 12  1  0
 28 18  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  5 43  1  0
  7 44  1  0
  9 45  1  0
  9 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 19 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
 23 63  1  0
 25 64  1  0
 26 65  1  0
 26 66  1  0
 26 67  1  0
 27 68  1  0
 27 69  1  0
 27 70  1  0
 31 71  1  0
 32 72  1  0
 33 73  1  0
 34 74  1  0
 35 75  1  0
M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -0.559  -9.783   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.111  -8.345   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.141  -7.149   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.692  -5.711   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.213  -5.469   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.278  -4.514   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.799  -4.756   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.769  -3.560   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.170  -1.998   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.227  -0.218   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.577  -1.130   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.817  -0.188   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.356  -0.254   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.477  -1.373   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.894   1.189   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.687   2.147   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.404   1.295   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.783   0.880   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.785  -0.943   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.525  -0.291   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.341   0.975   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.618   2.161   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.358   3.614   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.459   5.034   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.720   4.554   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.967   1.564   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.206   3.014   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.829   3.223   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.122   4.590   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.362   2.678   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.354   4.194   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.350  -6.194   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.871  -6.436   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.380  -7.390   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.931  -8.828   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   34                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   32                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   20   26                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12   18                                                  
CONECT   18   17   19   26   30                                             
CONECT   19   18   20                                                       
CONECT   20   19   10   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   22   10   18   27                                             
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   18   31                                                       
CONECT   31   30                                                            
CONECT   32    7   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32    3   35                                                  
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

COMPND    HMDB0242737
HETATM    1  C1  UNL     1       6.031   2.106   0.135  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.965   0.747  -0.190  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.629   0.294  -0.153  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.576  -0.796   0.892  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.478  -0.158   2.242  1.00  0.00           C  
HETATM    6  O2  UNL     1       3.555  -1.688   0.724  1.00  0.00           O  
HETATM    7  C5  UNL     1       2.501  -1.144  -0.092  1.00  0.00           C  
HETATM    8  O3  UNL     1       1.409  -1.841   0.113  1.00  0.00           O  
HETATM    9  C6  UNL     1       0.240  -1.569   0.599  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.648  -0.611  -0.141  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.088   0.718  -0.264  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.994   1.883  -0.555  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.732   3.080   0.341  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.118   4.248  -0.382  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.063   3.552   0.871  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.107   2.573   0.449  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.445   1.631  -0.512  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.798   0.208  -0.404  1.00  0.00           C  
HETATM   19  C16 UNL     1      -4.271   0.094  -0.321  1.00  0.00           C  
HETATM   20  O4  UNL     1      -4.945   0.157  -1.317  1.00  0.00           O  
HETATM   21  C17 UNL     1      -2.347  -0.424  -1.743  1.00  0.00           C  
HETATM   22  C18 UNL     1      -1.127  -1.223  -1.442  1.00  0.00           C  
HETATM   23  C19 UNL     1      -1.650  -2.498  -0.797  1.00  0.00           C  
HETATM   24  C20 UNL     1      -2.554  -2.055   0.116  1.00  0.00           C  
HETATM   25  C21 UNL     1      -3.717  -2.850   0.482  1.00  0.00           C  
HETATM   26  C22 UNL     1      -3.934  -3.247   1.883  1.00  0.00           C  
HETATM   27  C23 UNL     1      -3.703  -4.171  -0.322  1.00  0.00           C  
HETATM   28  C24 UNL     1      -2.068  -0.680   0.517  1.00  0.00           C  
HETATM   29  C25 UNL     1      -1.942  -0.427   1.905  1.00  0.00           C  
HETATM   30  O5  UNL     1      -2.164  -1.293   2.764  1.00  0.00           O  
HETATM   31  O6  UNL     1      -1.565   0.785   2.444  1.00  0.00           O  
HETATM   32  C26 UNL     1       3.099  -1.209  -1.483  1.00  0.00           C  
HETATM   33  O7  UNL     1       2.228  -0.984  -2.509  1.00  0.00           O  
HETATM   34  C27 UNL     1       4.273  -0.262  -1.515  1.00  0.00           C  
HETATM   35  O8  UNL     1       3.885   0.844  -2.311  1.00  0.00           O  
HETATM   36  H1  UNL     1       5.421   2.649  -0.616  1.00  0.00           H  
HETATM   37  H2  UNL     1       7.055   2.463   0.203  1.00  0.00           H  
HETATM   38  H3  UNL     1       5.541   2.306   1.119  1.00  0.00           H  
HETATM   39  H4  UNL     1       4.014   1.172   0.125  1.00  0.00           H  
HETATM   40  H5  UNL     1       5.581  -1.314   0.858  1.00  0.00           H  
HETATM   41  H6  UNL     1       3.814  -0.782   2.875  1.00  0.00           H  
HETATM   42  H7  UNL     1       5.453  -0.119   2.772  1.00  0.00           H  
HETATM   43  H8  UNL     1       3.985   0.839   2.170  1.00  0.00           H  
HETATM   44  H9  UNL     1       2.436  -0.091   0.203  1.00  0.00           H  
HETATM   45  H10 UNL     1      -0.420  -2.478   0.801  1.00  0.00           H  
HETATM   46  H11 UNL     1       0.391  -1.168   1.674  1.00  0.00           H  
HETATM   47  H12 UNL     1       0.452   0.972   0.699  1.00  0.00           H  
HETATM   48  H13 UNL     1       0.717   0.701  -1.029  1.00  0.00           H  
HETATM   49  H14 UNL     1      -0.697   2.258  -1.586  1.00  0.00           H  
HETATM   50  H15 UNL     1      -0.033   2.784   1.140  1.00  0.00           H  
HETATM   51  H16 UNL     1       0.027   5.047   0.368  1.00  0.00           H  
HETATM   52  H17 UNL     1       0.835   4.051  -0.869  1.00  0.00           H  
HETATM   53  H18 UNL     1      -0.803   4.673  -1.152  1.00  0.00           H  
HETATM   54  H19 UNL     1      -2.288   4.608   0.624  1.00  0.00           H  
HETATM   55  H20 UNL     1      -1.995   3.498   1.981  1.00  0.00           H  
HETATM   56  H21 UNL     1      -3.918   3.197  -0.039  1.00  0.00           H  
HETATM   57  H22 UNL     1      -3.658   2.078   1.274  1.00  0.00           H  
HETATM   58  H23 UNL     1      -2.877   1.935  -1.528  1.00  0.00           H  
HETATM   59  H24 UNL     1      -4.732  -0.046   0.641  1.00  0.00           H  
HETATM   60  H25 UNL     1      -2.243   0.317  -2.528  1.00  0.00           H  
HETATM   61  H26 UNL     1      -3.167  -1.126  -2.064  1.00  0.00           H  
HETATM   62  H27 UNL     1      -0.427  -1.389  -2.207  1.00  0.00           H  
HETATM   63  H28 UNL     1      -1.346  -3.495  -1.040  1.00  0.00           H  
HETATM   64  H29 UNL     1      -4.698  -2.384   0.144  1.00  0.00           H  
HETATM   65  H30 UNL     1      -4.709  -4.099   1.825  1.00  0.00           H  
HETATM   66  H31 UNL     1      -3.095  -3.771   2.383  1.00  0.00           H  
HETATM   67  H32 UNL     1      -4.485  -2.529   2.527  1.00  0.00           H  
HETATM   68  H33 UNL     1      -4.516  -4.796   0.119  1.00  0.00           H  
HETATM   69  H34 UNL     1      -2.749  -4.687  -0.085  1.00  0.00           H  
HETATM   70  H35 UNL     1      -3.888  -4.005  -1.380  1.00  0.00           H  
HETATM   71  H36 UNL     1      -1.988   1.180   3.276  1.00  0.00           H  
HETATM   72  H37 UNL     1       3.540  -2.238  -1.665  1.00  0.00           H  
HETATM   73  H38 UNL     1       2.157  -0.039  -2.800  1.00  0.00           H  
HETATM   74  H39 UNL     1       5.176  -0.738  -1.970  1.00  0.00           H  
HETATM   75  H40 UNL     1       4.250   0.779  -3.229  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3
CONECT    3    4   34   39
CONECT    4    5    6   40
CONECT    5   41   42   43
CONECT    6    7
CONECT    7    8   32   44
CONECT    8    9
CONECT    9   10   45   46
CONECT   10   11   22   28
CONECT   11   12   47   48
CONECT   12   13   17   49
CONECT   13   14   15   50
CONECT   14   51   52   53
CONECT   15   16   54   55
CONECT   16   17   56   57
CONECT   17   18   58
CONECT   18   19   21   28
CONECT   19   20   20   59
CONECT   21   22   60   61
CONECT   22   23   62
CONECT   23   24   24   63
CONECT   24   25   28
CONECT   25   26   27   64
CONECT   26   65   66   67
CONECT   27   68   69   70
CONECT   28   29
CONECT   29   30   30   31
CONECT   31   71
CONECT   32   33   34   72
CONECT   33   73
CONECT   34   35   74
CONECT   35   75
END

HMDB0242737
     RDKit          3D
Sordarin
 75 79  0  0  0  0  0  0  0  0999 V2000
    6.0306    2.1057    0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9648    0.7474   -0.1901 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6294    0.2936   -0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5758   -0.7962    0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4776   -0.1581    2.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5553   -1.6878    0.7239 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5013   -1.1443   -0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4087   -1.8409    0.1129 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2404   -1.5689    0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6480   -0.6107   -0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0881    0.7181   -0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9938    1.8833   -0.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7321    3.0801    0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185    4.2485   -0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    3.5519    0.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1072    2.5727    0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4452    1.6308   -0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7985    0.2085   -0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2713    0.0945   -0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9447    0.1575   -1.3165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3472   -0.4239   -1.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1272   -1.2231   -1.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6502   -2.4982   -0.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5536   -2.0551    0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7171   -2.8503    0.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9341   -3.2474    1.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7029   -4.1712   -0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0675   -0.6803    0.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9424   -0.4269    1.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1644   -1.2928    2.7644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5647    0.7851    2.4443 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0988   -1.2095   -1.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2284   -0.9838   -2.5089 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2733   -0.2623   -1.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8848    0.8437   -2.3106 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4206    2.6494   -0.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0546    2.4633    0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5408    2.3059    1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0140    1.1720    0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5809   -1.3135    0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8138   -0.7820    2.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4531   -0.1192    2.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9850    0.8387    2.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358   -0.0915    0.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204   -2.4784    0.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3907   -1.1682    1.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4519    0.9724    0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7169    0.7010   -1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6969    2.2578   -1.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0326    2.7837    1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0271    5.0467    0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8351    4.0509   -0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8034    4.6734   -1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2881    4.6082    0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9949    3.4977    1.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9177    3.1974   -0.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6581    2.0780    1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8772    1.9354   -1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7323   -0.0456    0.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2431    0.3172   -2.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1666   -1.1265   -2.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4265   -1.3888   -2.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3462   -3.4955   -1.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6978   -2.3844    0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7087   -4.0994    1.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0947   -3.7713    2.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4845   -2.5293    2.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5158   -4.7958    0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7495   -4.6875   -0.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8882   -4.0050   -1.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9877    1.1797    3.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5400   -2.2384   -1.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1567   -0.0389   -2.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1757   -0.7380   -1.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2501    0.7794   -3.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 24 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
  7 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34  3  1  0
 22 10  1  0
 28 10  1  0
 17 12  1  0
 28 18  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  5 43  1  0
  7 44  1  0
  9 45  1  0
  9 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 19 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
 23 63  1  0
 25 64  1  0
 26 65  1  0
 26 66  1  0
 26 67  1  0
 27 68  1  0
 27 69  1  0
 27 70  1  0
 31 71  1  0
 32 72  1  0
 33 73  1  0
 34 74  1  0
 35 75  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-{[(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxy]methyl}-9-formyl-5-methyl-13-(propan-2-yl)tetracyclo[7.4.0.0,.0,]tridec-12-ene-1-carboxylate	HMDB
2-{[(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxy]methyl}-9-formyl-5-methyl-13-(propan-2-yl)tetracyclo[7.4.0.0²,¹¹.0⁴,⁸]tridec-12-ene-1-carboxylate	HMDB
Sordarin b	MeSH

Chemical Formula

C₂₇H₄₀O₈

Average Molecular Weight

492.609

Monoisotopic Molecular Weight

492.272318248

IUPAC Name

2-{[(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxy]methyl}-9-formyl-5-methyl-13-(propan-2-yl)tetracyclo[7.4.0.0²,¹¹.0⁴,⁸]tridec-12-ene-1-carboxylic acid

Traditional Name

2-{[(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxy]methyl}-9-formyl-13-isopropyl-5-methyltetracyclo[7.4.0.0²,¹¹.0⁴,⁸]tridec-12-ene-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1C(C)OC(OCC23CC4C(C)CCC4C4(CC2C=C(C(C)C)C34C(O)=O)C=O)C(O)C1O

InChI Identifier

InChI=1S/C27H40O8/c1-13(2)19-8-16-9-25(11-28)18-7-6-14(3)17(18)10-26(16,27(19,25)24(31)32)12-34-23-21(30)20(29)22(33-5)15(4)35-23/h8,11,13-18,20-23,29-30H,6-7,9-10,12H2,1-5H3,(H,31,32)

InChI Key

OGGVRVMISBQNMQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

Terpene glycoside
Sesquiterpenoid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
1,2-diol
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Aldehyde
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Alcohol
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	2.32	ALOGPS
logP	2.11	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	4.18	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	122.52 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	126.52 m³·mol⁻¹	ChemAxon
Polarizability	53.32 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	257.769	30932474
DeepCCS	[M+Na]+	234.134	30932474
AllCCS	[M+H]+	215.0	32859911
AllCCS	[M+H-H2O]+	213.3	32859911
AllCCS	[M+NH4]+	216.4	32859911
AllCCS	[M+Na]+	216.8	32859911
AllCCS	[M-H]-	210.5	32859911
AllCCS	[M+Na-2H]-	212.1	32859911
AllCCS	[M+HCOO]-	214.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sordarin	COC1C(C)OC(OCC23CC4C(C)CCC4C4(CC2C=C(C(C)C)C34C(O)=O)C=O)C(O)C1O	3697.0	Standard polar	33892256
Sordarin	COC1C(C)OC(OCC23CC4C(C)CCC4C4(CC2C=C(C(C)C)C34C(O)=O)C=O)C(O)C1O	3263.9	Standard non polar	33892256
Sordarin	COC1C(C)OC(OCC23CC4C(C)CCC4C4(CC2C=C(C(C)C)C34C(O)=O)C=O)C(O)C1O	3383.9	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 - Sordarin GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dj-9400600000-17c01152c11770b8af63	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sordarin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sordarin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sordarin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sordarin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sordarin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sordarin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sordarin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sordarin GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sordarin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sordarin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sordarin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sordarin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sordarin GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sordarin GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sordarin GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-11-03	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 - Sordarin 10V, Positive-QTOF	splash10-0016-0059700000-2241b16886324b7c501c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sordarin 20V, Positive-QTOF	splash10-00mo-4026900000-74520476da0a1ed9003e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sordarin 40V, Positive-QTOF	splash10-000x-9014200000-8a4e9ae8f1334b7136b1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sordarin 10V, Negative-QTOF	splash10-0006-0000900000-638f64fe6a9850681220	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sordarin 20V, Negative-QTOF	splash10-014l-1003900000-19976bd7312dd7b9746e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sordarin 40V, Negative-QTOF	splash10-0a4i-9212000000-6027ef6cb21f0c4e54cc	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

11227402

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22219016

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 Sordarin (HMDB0242737)

MOL for HMDB0242737 (Sordarin)

3D MOL for HMDB0242737 (Sordarin)

3D SDF for HMDB0242737 (Sordarin)

3D-SDF for HMDB0242737 (Sordarin)

PDB for HMDB0242737 (Sordarin)

3D PDB for HMDB0242737 (Sordarin)

SMILES for HMDB0242737 (Sordarin)

INCHI for HMDB0242737 (Sordarin)

Structure for HMDB0242737 (Sordarin)

3D Structure for HMDB0242737 (Sordarin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra