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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 23:34:44 UTC

Update Date

2021-09-26 23:18:00 UTC

HMDB ID

HMDB0260070

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(1R,2S,7R,9R,10R,12R)-10-Hydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-3,4-dione

Description

(1R,2S,7R,9R,10R,12R)-10-Hydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-3,4-dione belongs to the class of organic compounds known as trichothecenes. These are sesquiterpene mycotoxins structurally characterized by the presence of an epoxide ring and a benzopyran derivative with a variant number of hydroxyl, acetyl, or other substituents. The most important structural features causing the biological activities of trichothecenes are the 12,13-epoxy ring, the presence of hydroxyl or acetyl groups at appropriate positions on the trichothecene nucleus and the structure and position of the side-chain. Based on a literature review very few articles have been published on (1R,2S,7R,9R,10R,12R)-10-Hydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-3,4-dione. This compound has been identified in human blood as reported by (PMID: 31557052 ). (1r,2s,7r,9r,10r,12r)-10-hydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-3,4-dione is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (1R,2S,7R,9R,10R,12R)-10-Hydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-3,4-dione 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

HMDB0260070
     RDKit          3D
(1R,2S,7R,9R,10R,12R)-10-Hydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatri...
 41 44  0  0  0  0  0  0  0  0999 V2000
    4.0156    0.1441    1.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0277    0.1745    0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0053    1.2209    0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5900    0.7227    0.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2851    1.7758    0.5460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6114    1.4227    0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9294    0.4666    1.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3420    0.8350    2.9078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5736   -0.8837    1.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1914   -0.7017   -0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5010   -1.8868   -1.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9815    0.5247   -0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4957    0.2781   -0.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7014    0.7931   -1.6317 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2655   -0.3271   -0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5462    0.2696   -1.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1848    1.3940   -2.0286 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1606   -1.4939   -0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8275   -2.6835   -0.2850 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5395   -1.2048    0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3565   -2.1418    0.3661 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3872    1.1389    1.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4161   -0.2507    2.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7899   -0.6077    1.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6549    0.4858   -0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0144    1.9935   -0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2670    1.7978    1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5203    0.2151    1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2206    2.3375    0.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0473    0.5618    1.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8441    1.5853    3.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7910   -1.4070    1.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4738   -1.5337    1.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5008   -2.8084   -0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425   -2.0725   -1.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4746   -1.8922   -1.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1642    0.9560   -0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8668   -0.7518   -0.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6260    0.5409   -1.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3257   -0.4719   -2.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4131    1.4848   -2.9912 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 10 15  1  0
 15 16  1  0
 16 17  1  0
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 18 19  2  0
 18 20  1  0
 20 21  2  0
 20  2  1  0
 15  4  1  0
 12  6  1  0
 14 12  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
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  4 28  1  0
  6 29  1  0
  7 30  1  0
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 11 34  1  0
 11 35  1  0
 11 36  1  0
 13 37  1  0
 13 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
M  END


  Mrv1652309122101352D          

 21 24  0  0  0  0            999 V2000
    5.6625    0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8900    0.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -0.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4805    0.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3451    1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9823    1.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8469    2.4391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7547    1.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3919    1.8597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6245    1.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    1.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6300    0.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1050   -0.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1423    0.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3409    0.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5721    1.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9286   -0.3258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8162    0.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6736    2.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2710    1.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5375    2.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
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  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0260070

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CC2OC3C(O)CC(C)(C33CO3)C2(CO)C(=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h7-9,12,16-17H,3-6H2,1-2H3

> <INCHI_KEY>
PVTUERPXLWOPRX-UHFFFAOYSA-N

> <FORMULA>
C15H20O6

> <MOLECULAR_WEIGHT>
296.319

> <EXACT_MASS>
296.125988364

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
29.28130533145491

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^{2,7}]dodecane]-3',4'-dione

> <ALOGPS_LOGP>
0.09

> <JCHEM_LOGP>
0.0967517763333332

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.797396345088671

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.988457673169734

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8706325095640883

> <JCHEM_POLAR_SURFACE_AREA>
96.36000000000001

> <JCHEM_REFRACTIVITY>
70.3573

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^{2,7}]dodecane]-3',4'-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260070
     RDKit          3D
(1R,2S,7R,9R,10R,12R)-10-Hydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatri...
 41 44  0  0  0  0  0  0  0  0999 V2000
    4.0156    0.1441    1.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0277    0.1745    0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0053    1.2209    0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5900    0.7227    0.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2851    1.7758    0.5460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6114    1.4227    0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9294    0.4666    1.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3420    0.8350    2.9078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5736   -0.8837    1.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1914   -0.7017   -0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5010   -1.8868   -1.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9815    0.5247   -0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4957    0.2781   -0.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7014    0.7931   -1.6317 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2655   -0.3271   -0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5462    0.2696   -1.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1848    1.3940   -2.0286 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1606   -1.4939   -0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8275   -2.6835   -0.2850 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5395   -1.2048    0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3565   -2.1418    0.3661 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3872    1.1389    1.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4161   -0.2507    2.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7899   -0.6077    1.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6549    0.4858   -0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0144    1.9935   -0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2670    1.7978    1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5203    0.2151    1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2206    2.3375    0.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0473    0.5618    1.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8441    1.5853    3.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7910   -1.4070    1.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4738   -1.5337    1.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5008   -2.8084   -0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425   -2.0725   -1.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4746   -1.8922   -1.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1642    0.9560   -0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8668   -0.7518   -0.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6260    0.5409   -1.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3257   -0.4719   -2.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4131    1.4848   -2.9912 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 10 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 20  2  1  0
 15  4  1  0
 12  6  1  0
 14 12  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 11 34  1  0
 11 35  1  0
 11 36  1  0
 13 37  1  0
 13 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0      10.570   0.433   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.128   0.974   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.939  -0.004   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.497   0.536   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.244   2.056   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.434   3.034   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.181   4.553   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.875   2.493   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      10.065   3.471   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.899   2.805   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.474   2.221   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.043   0.743   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.929  -0.516   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.999   1.266   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.503   0.900   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.935   2.379   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       5.467  -0.608   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       1.524   0.490   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.991   4.343   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.106   3.589   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.603   5.047   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   17                                                  
CONECT    5    4    6   10   20                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    2    9                                                  
CONECT    9    8                                                            
CONECT   10    5   11   14   19                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14   17                                                  
CONECT   14   13   10   15   16                                             
CONECT   15   14   16                                                       
CONECT   16   15   14                                                       
CONECT   17   13    4                                                       
CONECT   18   12                                                            
CONECT   19   10                                                            
CONECT   20    5   21                                                       
CONECT   21   20                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   48    0
END

COMPND    HMDB0260070
HETATM    1  C1  UNL     1       4.016   0.144   1.495  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.028   0.175   0.315  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.005   1.221   0.534  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.590   0.723   0.651  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.285   1.776   0.546  1.00  0.00           O  
HETATM    6  C5  UNL     1      -1.611   1.423   0.576  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.929   0.467   1.738  1.00  0.00           C  
HETATM    8  O2  UNL     1      -1.342   0.835   2.908  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.574  -0.884   1.219  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.191  -0.702  -0.260  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.501  -1.887  -1.083  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.982   0.525  -0.564  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.496   0.278  -0.640  1.00  0.00           C  
HETATM   14  O3  UNL     1      -2.701   0.793  -1.632  1.00  0.00           O  
HETATM   15  C12 UNL     1       0.265  -0.327  -0.384  1.00  0.00           C  
HETATM   16  C13 UNL     1       0.546   0.270  -1.739  1.00  0.00           C  
HETATM   17  O4  UNL     1      -0.185   1.394  -2.029  1.00  0.00           O  
HETATM   18  C14 UNL     1       1.161  -1.494  -0.180  1.00  0.00           C  
HETATM   19  O5  UNL     1       0.828  -2.684  -0.285  1.00  0.00           O  
HETATM   20  C15 UNL     1       2.539  -1.205   0.173  1.00  0.00           C  
HETATM   21  O6  UNL     1       3.356  -2.142   0.366  1.00  0.00           O  
HETATM   22  H1  UNL     1       4.387   1.139   1.737  1.00  0.00           H  
HETATM   23  H2  UNL     1       3.416  -0.251   2.351  1.00  0.00           H  
HETATM   24  H3  UNL     1       4.790  -0.608   1.290  1.00  0.00           H  
HETATM   25  H4  UNL     1       3.655   0.486  -0.569  1.00  0.00           H  
HETATM   26  H5  UNL     1       2.014   1.994  -0.291  1.00  0.00           H  
HETATM   27  H6  UNL     1       2.267   1.798   1.446  1.00  0.00           H  
HETATM   28  H7  UNL     1       0.520   0.215   1.643  1.00  0.00           H  
HETATM   29  H8  UNL     1      -2.221   2.337   0.636  1.00  0.00           H  
HETATM   30  H9  UNL     1      -3.047   0.562   1.869  1.00  0.00           H  
HETATM   31  H10 UNL     1      -1.844   1.585   3.310  1.00  0.00           H  
HETATM   32  H11 UNL     1      -0.791  -1.407   1.777  1.00  0.00           H  
HETATM   33  H12 UNL     1      -2.474  -1.534   1.213  1.00  0.00           H  
HETATM   34  H13 UNL     1      -1.501  -2.808  -0.432  1.00  0.00           H  
HETATM   35  H14 UNL     1      -0.743  -2.073  -1.897  1.00  0.00           H  
HETATM   36  H15 UNL     1      -2.475  -1.892  -1.593  1.00  0.00           H  
HETATM   37  H16 UNL     1      -4.164   0.956  -0.052  1.00  0.00           H  
HETATM   38  H17 UNL     1      -3.867  -0.752  -0.649  1.00  0.00           H  
HETATM   39  H18 UNL     1       1.626   0.541  -1.847  1.00  0.00           H  
HETATM   40  H19 UNL     1       0.326  -0.472  -2.562  1.00  0.00           H  
HETATM   41  H20 UNL     1      -0.413   1.485  -2.991  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   20   25
CONECT    3    4   26   27
CONECT    4    5   15   28
CONECT    5    6
CONECT    6    7   12   29
CONECT    7    8    9   30
CONECT    8   31
CONECT    9   10   32   33
CONECT   10   11   12   15
CONECT   11   34   35   36
CONECT   12   13   14
CONECT   13   14   37   38
CONECT   15   16   18
CONECT   16   17   39   40
CONECT   17   41
CONECT   18   19   19   20
CONECT   20   21   21
END

HMDB0260070
     RDKit          3D
(1R,2S,7R,9R,10R,12R)-10-Hydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatri...
 41 44  0  0  0  0  0  0  0  0999 V2000
    4.0156    0.1441    1.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0277    0.1745    0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0053    1.2209    0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5900    0.7227    0.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2851    1.7758    0.5460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6114    1.4227    0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9294    0.4666    1.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3420    0.8350    2.9078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5736   -0.8837    1.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1914   -0.7017   -0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5010   -1.8868   -1.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9815    0.5247   -0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4957    0.2781   -0.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7014    0.7931   -1.6317 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2655   -0.3271   -0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5462    0.2696   -1.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1848    1.3940   -2.0286 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1606   -1.4939   -0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8275   -2.6835   -0.2850 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5395   -1.2048    0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3565   -2.1418    0.3661 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3872    1.1389    1.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4161   -0.2507    2.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7899   -0.6077    1.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6549    0.4858   -0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0144    1.9935   -0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2670    1.7978    1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5203    0.2151    1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2206    2.3375    0.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0473    0.5618    1.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8441    1.5853    3.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7910   -1.4070    1.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4738   -1.5337    1.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5008   -2.8084   -0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425   -2.0725   -1.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4746   -1.8922   -1.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1642    0.9560   -0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8668   -0.7518   -0.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6260    0.5409   -1.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3257   -0.4719   -2.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4131    1.4848   -2.9912 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 10 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 20  2  1  0
 15  4  1  0
 12  6  1  0
 14 12  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 11 34  1  0
 11 35  1  0
 11 36  1  0
 13 37  1  0
 13 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₅H₂₀O₆

Average Molecular Weight

296.319

Monoisotopic Molecular Weight

296.125988364

IUPAC Name

10'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^{2,7}]dodecane]-3',4'-dione

Traditional Name

10'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^{2,7}]dodecane]-3',4'-dione

CAS Registry Number

Not Available

SMILES

CC1CC2OC3C(O)CC(C)(C33CO3)C2(CO)C(=O)C1=O

InChI Identifier

InChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h7-9,12,16-17H,3-6H2,1-2H3

InChI Key

PVTUERPXLWOPRX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as trichothecenes. These are sesquiterpene mycotoxins structurally characterized by the presence of an epoxide ring and a benzopyran derivative with a variant number of hydroxyl, acetyl, or other substituents. The most important structural features causing the biological activities of trichothecenes are the 12,13-epoxy ring, the presence of hydroxyl or acetyl groups at appropriate positions on the trichothecene nucleus and the structure and position of the side-chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Trichothecenes

Alternative Parents

Substituents

Trichothecene skeleton
Oxepane
Oxane
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
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	0.09	ALOGPS
logP	0.097	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	13.99	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	96.36 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	70.36 m³·mol⁻¹	ChemAxon
Polarizability	29.28 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	167.369	32859911
AllCCS	[M+H-H2O]+	164.079	32859911
AllCCS	[M+Na]+	171.292	32859911
AllCCS	[M+NH4]+	170.416	32859911
AllCCS	[M-H]-	172.787	32859911
AllCCS	[M+Na-2H]-	172.384	32859911
AllCCS	[M+HCOO]-	172.069	32859911
DeepCCS	[M-2H]-	204.087	30932474
DeepCCS	[M+Na]+	179.652	30932474

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.	3.64 minutes	32390414
Predicted by Siyang on May 30, 2022	10.2266 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.48 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1684.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	200.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	115.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	155.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	66.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	395.9 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	378.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	117.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	681.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	239.0 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	1192.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	235.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	278.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	321.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	165.6 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	79.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(1R,2S,7R,9R,10R,12R)-10-Hydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-3,4-dione	CC1CC2OC3C(O)CC(C)(C33CO3)C2(CO)C(=O)C1=O	3226.6	Standard polar	33892256
(1R,2S,7R,9R,10R,12R)-10-Hydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-3,4-dione	CC1CC2OC3C(O)CC(C)(C33CO3)C2(CO)C(=O)C1=O	2107.5	Standard non polar	33892256
(1R,2S,7R,9R,10R,12R)-10-Hydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-3,4-dione	CC1CC2OC3C(O)CC(C)(C33CO3)C2(CO)C(=O)C1=O	2382.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(1R,2S,7R,9R,10R,12R)-10-Hydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-3,4-dione,3TMS,isomer #1	CC1=C(O[Si](C)(C)C)C(=O)C2(CO[Si](C)(C)C)C(C1)OC1C(O[Si](C)(C)C)CC2(C)C12CO2	2434.2	Semi standard non polar	33892256
(1R,2S,7R,9R,10R,12R)-10-Hydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-3,4-dione,3TMS,isomer #1	CC1=C(O[Si](C)(C)C)C(=O)C2(CO[Si](C)(C)C)C(C1)OC1C(O[Si](C)(C)C)CC2(C)C12CO2	2485.3	Standard non polar	33892256
(1R,2S,7R,9R,10R,12R)-10-Hydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-3,4-dione,3TMS,isomer #1	CC1=C(O[Si](C)(C)C)C(=O)C2(CO[Si](C)(C)C)C(C1)OC1C(O[Si](C)(C)C)CC2(C)C12CO2	2682.1	Standard polar	33892256
(1R,2S,7R,9R,10R,12R)-10-Hydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-3,4-dione,3TBDMS,isomer #1	CC1=C(O[Si](C)(C)C(C)(C)C)C(=O)C2(CO[Si](C)(C)C(C)(C)C)C(C1)OC1C(O[Si](C)(C)C(C)(C)C)CC2(C)C12CO2	3139.0	Semi standard non polar	33892256
(1R,2S,7R,9R,10R,12R)-10-Hydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-3,4-dione,3TBDMS,isomer #1	CC1=C(O[Si](C)(C)C(C)(C)C)C(=O)C2(CO[Si](C)(C)C(C)(C)C)C(C1)OC1C(O[Si](C)(C)C(C)(C)C)CC2(C)C12CO2	3207.2	Standard non polar	33892256
(1R,2S,7R,9R,10R,12R)-10-Hydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-3,4-dione,3TBDMS,isomer #1	CC1=C(O[Si](C)(C)C(C)(C)C)C(=O)C2(CO[Si](C)(C)C(C)(C)C)C(C1)OC1C(O[Si](C)(C)C(C)(C)C)CC2(C)C12CO2	3044.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2S,7R,9R,10R,12R)-10-Hydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-3,4-dione GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-5390000000-502eb5487f211c5c44f8	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2S,7R,9R,10R,12R)-10-Hydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-3,4-dione GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2S,7R,9R,10R,12R)-10-Hydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-3,4-dione GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2S,7R,9R,10R,12R)-10-Hydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-3,4-dione GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2S,7R,9R,10R,12R)-10-Hydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-3,4-dione GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2S,7R,9R,10R,12R)-10-Hydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-3,4-dione GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2S,7R,9R,10R,12R)-10-Hydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-3,4-dione GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2S,7R,9R,10R,12R)-10-Hydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-3,4-dione GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2S,7R,9R,10R,12R)-10-Hydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-3,4-dione GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2S,7R,9R,10R,12R)-10-Hydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-3,4-dione GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2S,7R,9R,10R,12R)-10-Hydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-3,4-dione GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2S,7R,9R,10R,12R)-10-Hydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-3,4-dione GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2S,7R,9R,10R,12R)-10-Hydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-3,4-dione GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2S,7R,9R,10R,12R)-10-Hydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-3,4-dione GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

156963765

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 (1R,2S,7R,9R,10R,12R)-10-Hydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-3,4-dione (HMDB0260070)

MOL for HMDB0260070 ((1R,2S,7R,9R,10R,12R)-10-Hydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-3,4-dione)

3D MOL for HMDB0260070 ((1R,2S,7R,9R,10R,12R)-10-Hydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-3,4-dione)

3D SDF for HMDB0260070 ((1R,2S,7R,9R,10R,12R)-10-Hydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-3,4-dione)

3D-SDF for HMDB0260070 ((1R,2S,7R,9R,10R,12R)-10-Hydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-3,4-dione)

PDB for HMDB0260070 ((1R,2S,7R,9R,10R,12R)-10-Hydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-3,4-dione)

3D PDB for HMDB0260070 ((1R,2S,7R,9R,10R,12R)-10-Hydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-3,4-dione)

SMILES for HMDB0260070 ((1R,2S,7R,9R,10R,12R)-10-Hydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-3,4-dione)

INCHI for HMDB0260070 ((1R,2S,7R,9R,10R,12R)-10-Hydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-3,4-dione)

Structure for HMDB0260070 ((1R,2S,7R,9R,10R,12R)-10-Hydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-3,4-dione)

3D Structure for HMDB0260070 ((1R,2S,7R,9R,10R,12R)-10-Hydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-3,4-dione)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra