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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:18:46 UTC

Update Date

2022-03-07 02:55:10 UTC

HMDB ID

HMDB0037070

Secondary Accession Numbers

HMDB37070

Metabolite Identification

Common Name

Sporol

Description

Sporol belongs to the class of organic compounds known as 1,3-dioxepanes. These are dioxepanes with the two ring oxygen atoms at position 1 and 3, respectively. Based on a literature review very few articles have been published on Sporol.

Structure

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

HMDB0037070
     RDKit          3D
Sporol
 41 45  0  0  0  0  0  0  0  0999 V2000
    4.0095    0.6883    0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5867    0.3663   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3324   -1.0681    0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9038   -1.3874    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3144   -0.1588   -0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654    0.2536   -1.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3890    0.5406   -1.3634 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2794    0.9563    0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6809    1.2385    0.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3552    2.0736    0.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6395    1.9194   -0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4141    1.2109    0.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5980   -0.0882    0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4076   -1.1567    1.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8132   -0.7240    2.5805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4482    0.2448    1.4334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1628   -0.3355   -0.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6121   -1.6066   -1.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7842    0.8247   -1.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7297    0.3534   -0.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1611    1.7680    0.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2765    0.1362    1.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0633   -1.7748    0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4442   -1.0487    1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9544   -2.2099   -0.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3650   -1.6937    0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7338    1.1455   -2.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1422   -0.5684   -2.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9484    2.2968    0.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9423    1.0790    1.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0745    2.8609   -0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2799    1.7378    1.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4567    1.0343    0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3561   -1.2443    0.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9609   -2.1458    1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5863   -1.3592    3.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0408   -2.5011   -1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4976   -1.5332   -2.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6771   -1.7727   -1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8649    0.5906   -1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2927    1.0575   -2.4276 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
  5  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
  7  2  1  0
 16  8  1  0
  9  2  1  0
 19 11  1  0
 17  5  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  6 27  1  0
  6 28  1  0
  9 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 18 37  1  0
 18 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
M  END


  Mrv0541 05061309332D          

 19 23  0  0  0  0            999 V2000
   -0.6456   -0.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5717    1.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4587    0.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2313    1.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4959    1.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3181    0.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6058   -0.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9097   -0.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7511    1.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7242    0.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0431    0.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9849    1.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1185    0.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5093    0.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2825    0.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7096   -0.4268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4629    0.6947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9687    0.4591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9998   -0.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  1  1  0  0  0  0
 11  3  1  0  0  0  0
 11  7  1  0  0  0  0
 12  2  1  0  0  0  0
 12  5  1  0  0  0  0
 13  4  1  0  0  0  0
 13  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14  6  1  0  0  0  0
 14  8  1  0  0  0  0
 14 12  1  0  0  0  0
 15  7  1  0  0  0  0
 15 13  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 17 11  1  0  0  0  0
 18 10  1  0  0  0  0
 18 15  1  0  0  0  0
 19 14  1  0  0  0  0
 19 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037070

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CC3CC1(CO)OC1(CC4(C)CCC21CO4)O3

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O4/c1-11-3-4-13(9-17-11)12(2)5-10-6-14(12,8-16)19-15(13,7-11)18-10/h10,16H,3-9H2,1-2H3

> <INCHI_KEY>
RGGZJNLZRGIMHQ-UHFFFAOYSA-N

> <FORMULA>
C15H22O4

> <MOLECULAR_WEIGHT>
266.3328

> <EXACT_MASS>
266.151809192

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
28.383515834361717

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{2,10-dimethyl-7,11,15-trioxapentacyclo[8.2.2.1⁴,⁸.0¹,⁸.0²,⁶]pentadecan-6-yl}methanol

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
1.0701195856666672

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.337963586281933

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0883747273602813

> <JCHEM_POLAR_SURFACE_AREA>
47.92

> <JCHEM_REFRACTIVITY>
67.05520000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{2,10-dimethyl-7,11,15-trioxapentacyclo[8.2.2.1⁴,⁸.0¹,⁸.0²,⁶]pentadecan-6-yl}methanol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037070
     RDKit          3D
Sporol
 41 45  0  0  0  0  0  0  0  0999 V2000
    4.0095    0.6883    0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5867    0.3663   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3324   -1.0681    0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9038   -1.3874    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3144   -0.1588   -0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654    0.2536   -1.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3890    0.5406   -1.3634 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2794    0.9563    0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6809    1.2385    0.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3552    2.0736    0.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6395    1.9194   -0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4141    1.2109    0.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5980   -0.0882    0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4076   -1.1567    1.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8132   -0.7240    2.5805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4482    0.2448    1.4334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1628   -0.3355   -0.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6121   -1.6066   -1.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7842    0.8247   -1.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7297    0.3534   -0.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1611    1.7680    0.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2765    0.1362    1.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0633   -1.7748    0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4442   -1.0487    1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9544   -2.2099   -0.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3650   -1.6937    0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7338    1.1455   -2.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1422   -0.5684   -2.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9484    2.2968    0.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9423    1.0790    1.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0745    2.8609   -0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2799    1.7378    1.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4567    1.0343    0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3561   -1.2443    0.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9609   -2.1458    1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5863   -1.3592    3.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0408   -2.5011   -1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4976   -1.5332   -2.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6771   -1.7727   -1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8649    0.5906   -1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2927    1.0575   -2.4276 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
  5  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
  7  2  1  0
 16  8  1  0
  9  2  1  0
 19 11  1  0
 17  5  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  6 27  1  0
  6 28  1  0
  9 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 18 37  1  0
 18 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.205  -0.883   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.934   3.236   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.856   1.422   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.432   2.283   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.659   3.168   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.194   0.695   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.131  -0.852   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.431  -0.798   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.402   2.896   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.085   1.732   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.081   0.099   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.705   1.957   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.088   1.659   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.684   0.495   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.394   0.060   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.925  -0.797   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.864   1.297   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       3.675   0.857   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       3.733  -0.745   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   12                                                            
CONECT    3    4   11                                                       
CONECT    4    3   13                                                       
CONECT    5   10   12                                                       
CONECT    6   10   14                                                       
CONECT    7   11   15                                                       
CONECT    8   14   16                                                       
CONECT    9   13   17                                                       
CONECT   10    5    6   18                                                  
CONECT   11    1    3    7   17                                             
CONECT   12    2    5   13   14                                             
CONECT   13    4    9   12   15                                             
CONECT   14    6    8   12   19                                             
CONECT   15    7   13   18   19                                             
CONECT   16    8                                                            
CONECT   17    9   11                                                       
CONECT   18   10   15                                                       
CONECT   19   14   15                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   46    0
END

COMPND    HMDB0037070
HETATM    1  C1  UNL     1       4.010   0.688   0.303  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.587   0.366  -0.024  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.332  -1.068   0.429  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.904  -1.387   0.014  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.314  -0.159  -0.595  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.065   0.254  -1.772  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.389   0.541  -1.363  1.00  0.00           O  
HETATM    8  C7  UNL     1       0.279   0.956   0.469  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.681   1.238   0.845  1.00  0.00           C  
HETATM   10  O2  UNL     1      -0.355   2.074   0.010  1.00  0.00           O  
HETATM   11  C9  UNL     1      -1.639   1.919  -0.429  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.414   1.211   0.695  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.598  -0.088   0.703  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.408  -1.157   1.308  1.00  0.00           C  
HETATM   15  O3  UNL     1      -2.813  -0.724   2.581  1.00  0.00           O  
HETATM   16  O4  UNL     1      -0.448   0.245   1.433  1.00  0.00           O  
HETATM   17  C13 UNL     1      -1.163  -0.336  -0.721  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.612  -1.607  -1.302  1.00  0.00           C  
HETATM   19  C15 UNL     1      -1.784   0.825  -1.494  1.00  0.00           C  
HETATM   20  H1  UNL     1       4.730   0.353  -0.464  1.00  0.00           H  
HETATM   21  H2  UNL     1       4.161   1.768   0.539  1.00  0.00           H  
HETATM   22  H3  UNL     1       4.277   0.136   1.242  1.00  0.00           H  
HETATM   23  H4  UNL     1       3.063  -1.775   0.030  1.00  0.00           H  
HETATM   24  H5  UNL     1       2.444  -1.049   1.541  1.00  0.00           H  
HETATM   25  H6  UNL     1       0.954  -2.210  -0.699  1.00  0.00           H  
HETATM   26  H7  UNL     1       0.365  -1.694   0.955  1.00  0.00           H  
HETATM   27  H8  UNL     1       0.734   1.145  -2.312  1.00  0.00           H  
HETATM   28  H9  UNL     1       1.142  -0.568  -2.494  1.00  0.00           H  
HETATM   29  H10 UNL     1       1.948   2.297   0.560  1.00  0.00           H  
HETATM   30  H11 UNL     1       1.942   1.079   1.888  1.00  0.00           H  
HETATM   31  H12 UNL     1      -2.075   2.861  -0.717  1.00  0.00           H  
HETATM   32  H13 UNL     1      -2.280   1.738   1.652  1.00  0.00           H  
HETATM   33  H14 UNL     1      -3.457   1.034   0.416  1.00  0.00           H  
HETATM   34  H15 UNL     1      -3.356  -1.244   0.721  1.00  0.00           H  
HETATM   35  H16 UNL     1      -1.961  -2.146   1.335  1.00  0.00           H  
HETATM   36  H17 UNL     1      -2.586  -1.359   3.278  1.00  0.00           H  
HETATM   37  H18 UNL     1      -1.041  -2.501  -1.013  1.00  0.00           H  
HETATM   38  H19 UNL     1      -1.498  -1.533  -2.424  1.00  0.00           H  
HETATM   39  H20 UNL     1      -2.677  -1.773  -1.126  1.00  0.00           H  
HETATM   40  H21 UNL     1      -2.865   0.591  -1.571  1.00  0.00           H  
HETATM   41  H22 UNL     1      -1.293   1.058  -2.428  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3    7    9
CONECT    3    4   23   24
CONECT    4    5   25   26
CONECT    5    6    8   17
CONECT    6    7   27   28
CONECT    8    9   10   16
CONECT    9   29   30
CONECT   10   11
CONECT   11   12   19   31
CONECT   12   13   32   33
CONECT   13   14   16   17
CONECT   14   15   34   35
CONECT   15   36
CONECT   17   18   19
CONECT   18   37   38   39
CONECT   19   40   41
END

HMDB0037070
     RDKit          3D
Sporol
 41 45  0  0  0  0  0  0  0  0999 V2000
    4.0095    0.6883    0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5867    0.3663   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3324   -1.0681    0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9038   -1.3874    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3144   -0.1588   -0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654    0.2536   -1.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3890    0.5406   -1.3634 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2794    0.9563    0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6809    1.2385    0.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3552    2.0736    0.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6395    1.9194   -0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4141    1.2109    0.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5980   -0.0882    0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4076   -1.1567    1.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8132   -0.7240    2.5805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4482    0.2448    1.4334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1628   -0.3355   -0.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6121   -1.6066   -1.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7842    0.8247   -1.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7297    0.3534   -0.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1611    1.7680    0.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2765    0.1362    1.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0633   -1.7748    0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4442   -1.0487    1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9544   -2.2099   -0.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3650   -1.6937    0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7338    1.1455   -2.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1422   -0.5684   -2.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9484    2.2968    0.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9423    1.0790    1.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0745    2.8609   -0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2799    1.7378    1.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4567    1.0343    0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3561   -1.2443    0.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9609   -2.1458    1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5863   -1.3592    3.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0408   -2.5011   -1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4976   -1.5332   -2.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6771   -1.7727   -1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8649    0.5906   -1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2927    1.0575   -2.4276 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
  5  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
  7  2  1  0
 16  8  1  0
  9  2  1  0
 19 11  1  0
 17  5  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  6 27  1  0
  6 28  1  0
  9 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 18 37  1  0
 18 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Helminthosporol	HMDB
[3S-(3alpha,4Abeta,5aalpha,7b,8aalpha,8balpha)]-hexahydro-3,8a-dimethyl-4a,7-epoxy-3,8b-ethano-1H,5ah-cyclopenta[4,5]furo[3,2-c]pyran-5a-methanol	HMDB

Chemical Formula

C₁₅H₂₂O₄

Average Molecular Weight

266.3328

Monoisotopic Molecular Weight

266.151809192

IUPAC Name

{2,10-dimethyl-7,11,15-trioxapentacyclo[8.2.2.1⁴,⁸.0¹,⁸.0²,⁶]pentadecan-6-yl}methanol

Traditional Name

{2,10-dimethyl-7,11,15-trioxapentacyclo[8.2.2.1⁴,⁸.0¹,⁸.0²,⁶]pentadecan-6-yl}methanol

CAS Registry Number

101401-88-1

SMILES

CC12CC3CC1(CO)OC1(CC4(C)CCC21CO4)O3

InChI Identifier

InChI=1S/C15H22O4/c1-11-3-4-13(9-17-11)12(2)5-10-6-14(12,8-16)19-15(13,7-11)18-10/h10,16H,3-9H2,1-2H3

InChI Key

RGGZJNLZRGIMHQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,3-dioxepanes. These are dioxepanes with the two ring oxygen atoms at position 1 and 3, respectively.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dioxepanes

Sub Class

1,3-dioxepanes

Direct Parent

1,3-dioxepanes

Alternative Parents

Substituents

Ketal
1,3-dioxepane
Oxepane
Meta-dioxane
Oxane
Tetrahydrofuran
Acetal
Dialkyl ether
Ether
Oxacycle
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Alcohol
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037070)
Cytoplasm (HMDB: HMDB0037070)

Source

Exogenous

Exogenous (HMDB: HMDB0037070)

Food

Food (HMDB: HMDB0037070)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037070)

Environmental role

Environmental contaminant (HMDB: HMDB0037070)

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
Water Solubility	2.66 g/L	ALOGPS
logP	0.79	ALOGPS
logP	1.07	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	14.34	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	47.92 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	67.06 m³·mol⁻¹	ChemAxon
Polarizability	28.38 Å³	ChemAxon
Number of Rings	5	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
DarkChem	[M+H]+	160.216	31661259
DarkChem	[M-H]-	154.482	31661259
DeepCCS	[M-2H]-	196.623	30932474
DeepCCS	[M+Na]+	172.022	30932474
AllCCS	[M+H]+	163.2	32859911
AllCCS	[M+H-H2O]+	159.8	32859911
AllCCS	[M+NH4]+	166.4	32859911
AllCCS	[M+Na]+	167.4	32859911
AllCCS	[M-H]-	170.5	32859911
AllCCS	[M+Na-2H]-	170.1	32859911
AllCCS	[M+HCOO]-	169.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.73 minutes	32390414
Predicted by Siyang on May 30, 2022	12.3366 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.28 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	30.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2071.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	281.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	168.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	168.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	189.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	652.7 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	518.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	107.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1029.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	305.9 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	1209.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	444.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	307.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	406.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	447.1 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	11.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sporol	CC12CC3CC1(CO)OC1(CC4(C)CCC21CO4)O3	2657.6	Standard polar	33892256
Sporol	CC12CC3CC1(CO)OC1(CC4(C)CCC21CO4)O3	1906.4	Standard non polar	33892256
Sporol	CC12CC3CC1(CO)OC1(CC4(C)CCC21CO4)O3	1956.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sporol,1TMS,isomer #1	CC12CCC3(CO1)C1(C2)OC2CC(CO[Si](C)(C)C)(O1)C3(C)C2	1923.6	Semi standard non polar	33892256
Sporol,1TBDMS,isomer #1	CC12CCC3(CO1)C1(C2)OC2CC(CO[Si](C)(C)C(C)(C)C)(O1)C3(C)C2	2276.5	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 - Sporol GC-MS (Non-derivatized) - 70eV, Positive	splash10-05q0-3090000000-3f5af3e6c192029dada1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sporol GC-MS (1 TMS) - 70eV, Positive	splash10-0fki-9342000000-11f71c0b5da32d7ba5ab	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sporol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Sporol 10V, Positive-QTOF	splash10-014i-0090000000-9418dcc929f9208ed02d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sporol 20V, Positive-QTOF	splash10-014j-0090000000-f5ed509b53292dcc552a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sporol 40V, Positive-QTOF	splash10-001j-0090000000-e77c174632a9987f0dd5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sporol 10V, Negative-QTOF	splash10-014i-0090000000-4559bbf4c8bcd2d88cd0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sporol 20V, Negative-QTOF	splash10-014i-0090000000-2e4bb45fc3b7db50ee30	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sporol 40V, Negative-QTOF	splash10-014j-0090000000-75cf302903f84ceb24fe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sporol 10V, Positive-QTOF	splash10-014i-0090000000-f9a94f566277e5f223eb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sporol 20V, Positive-QTOF	splash10-014i-0090000000-085aa2a7c66a1b8c4b12	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sporol 40V, Positive-QTOF	splash10-014i-0090000000-9f5a392f712dfb76dfb6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sporol 10V, Negative-QTOF	splash10-014i-0090000000-c6cc318d73093d112373	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sporol 20V, Negative-QTOF	splash10-014i-0090000000-c6cc318d73093d112373	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sporol 40V, Negative-QTOF	splash10-014i-0090000000-9365f495a5a104999821	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016054

KNApSAcK ID

C00003141

Chemspider ID

52085311

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71332574

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Sporol (HMDB0037070)

MOL for HMDB0037070 (Sporol)

3D MOL for HMDB0037070 (Sporol)

3D SDF for HMDB0037070 (Sporol)

3D-SDF for HMDB0037070 (Sporol)

PDB for HMDB0037070 (Sporol)

3D PDB for HMDB0037070 (Sporol)

SMILES for HMDB0037070 (Sporol)

INCHI for HMDB0037070 (Sporol)

Structure for HMDB0037070 (Sporol)

3D Structure for HMDB0037070 (Sporol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra