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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:20:51 UTC

Update Date

2022-03-07 02:56:21 UTC

HMDB ID

HMDB0039810

Secondary Accession Numbers

HMDB39810

Metabolite Identification

Common Name

Cyclocalopin A

Description

Cyclocalopin A belongs to the class of organic compounds known as furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. Cyclocalopin A has been detected, but not quantified in, a few different foods, such as common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make cyclocalopin a a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cyclocalopin A.

Structure

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

HMDB0039810
     RDKit          3D
Cyclocalopin A
 41 43  0  0  0  0  0  0  0  0999 V2000
    3.3577   -2.1454    0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257   -1.0117    0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6367   -1.0501    1.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6825    0.0267    1.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1478    0.7346    0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2643    1.1651   -0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8583    1.4904   -1.7110 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249    0.1309   -0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1727    0.2657   -1.4671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9815    0.0575   -0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8713   -1.3678   -0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3068   -1.6471   -1.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2864   -1.9666   -0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2507   -0.9633   -0.8513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3458    0.0778    0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3704    0.7472    0.2744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0702    0.2644    0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8811    1.5110    1.3431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6026    1.9525    1.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7339    3.0426    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1058    2.4052    2.1224 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1960   -2.1534    0.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8270   -3.1326    0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7209   -2.1444   -0.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6969   -1.8868    2.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2453    0.8022    2.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1052   -0.3399    2.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7487    2.0558    0.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2475    2.3639   -2.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2593    0.6234   -1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2992   -1.9909    0.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8281   -2.5053   -2.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4668   -0.7703   -2.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7651   -1.9366   -1.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3791   -2.7491   -1.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5427   -2.4204    0.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9842   -0.5621    1.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1563    3.7020   -0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0180    2.6881   -0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5809    3.7048    0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4157    2.9324    2.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
  8  2  1  0
 17 10  1  0
 19  5  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  6 28  1  0
  7 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 17 37  1  0
 20 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  0
M  END

  Mrv0541 02241215592D          

 21 23  0  0  0  0            999 V2000
   -2.0508   -0.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0508   -1.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3372   -1.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6251   -1.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6251   -0.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3372    0.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588   -1.3434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6414   -0.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588   -0.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    0.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2409    0.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6992    1.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1135    1.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3844    0.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3372   -2.3265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3372    0.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4389   -0.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3564   -1.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7675   -0.0701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0508    1.0780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9686    2.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  2  0  0  0  0
 12 13  2  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039810

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1COC(=O)C2OC(C)(O)C3(CC=C(C)C(=O)C3O)C12

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O6/c1-7-4-5-15(12(17)10(7)16)9-8(2)6-20-13(18)11(9)21-14(15,3)19/h4,8-9,11-12,17,19H,5-6H2,1-3H3

> <INCHI_KEY>
OGOHSCJKRSLFLO-UHFFFAOYSA-N

> <FORMULA>
C15H20O6

> <MOLECULAR_WEIGHT>
296.3157

> <EXACT_MASS>
296.125988372

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
29.560640627807324

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2',6-dihydroxy-2',4,4'-trimethyl-2',3'a,4',5',7',7'a-hexahydrospiro[cyclohexane-1,3'-furo[2,3-c]pyra]-3-ene-5,7'-dione

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
0.6183836689999999

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.9076301227886

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.689887532801912

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7738944100816285

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
72.71629999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2',6-dihydroxy-2',4,4'-trimethyl-3'a,4',5',7'a-tetrahydrospiro[cyclohexane-1,3'-furo[2,3-c]pyra]-3-ene-5,7'-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039810
     RDKit          3D
Cyclocalopin A
 41 43  0  0  0  0  0  0  0  0999 V2000
    3.3577   -2.1454    0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257   -1.0117    0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6367   -1.0501    1.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6825    0.0267    1.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1478    0.7346    0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2643    1.1651   -0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8583    1.4904   -1.7110 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249    0.1309   -0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1727    0.2657   -1.4671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9815    0.0575   -0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8713   -1.3678   -0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3068   -1.6471   -1.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2864   -1.9666   -0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2507   -0.9633   -0.8513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3458    0.0778    0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3704    0.7472    0.2744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0702    0.2644    0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8811    1.5110    1.3431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6026    1.9525    1.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7339    3.0426    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1058    2.4052    2.1224 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1960   -2.1534    0.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8270   -3.1326    0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7209   -2.1444   -0.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6969   -1.8868    2.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2453    0.8022    2.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1052   -0.3399    2.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7487    2.0558    0.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2475    2.3639   -2.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2593    0.6234   -1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2992   -1.9909    0.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8281   -2.5053   -2.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4668   -0.7703   -2.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7651   -1.9366   -1.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3791   -2.7491   -1.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5427   -2.4204    0.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9842   -0.5621    1.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1563    3.7020   -0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0180    2.6881   -0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5809    3.7048    0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4157    2.9324    2.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
  8  2  1  0
 17 10  1  0
 19  5  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  6 28  1  0
  7 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 17 37  1  0
 20 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -3.828  -0.493   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.828  -2.033   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.496  -2.803   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.167  -2.033   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.167  -0.493   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.496   0.275   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.296  -2.508   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.197  -1.263   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.296  -0.023   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.811   0.267   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.316   1.722   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.305   2.888   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.212   2.592   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.718   1.132   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.496  -4.343   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.496   1.815   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.686  -0.865   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.532  -2.033   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       3.299  -0.131   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       3.828   2.012   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.808   4.343   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   15                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6    9                                                  
CONECT    6    1    5   16                                                  
CONECT    7    4    8                                                       
CONECT    8    7    9   17   18                                             
CONECT    9    5    8   10   14                                             
CONECT   10    9   11   19                                                  
CONECT   11   10   12   20                                                  
CONECT   12   11   13   21                                                  
CONECT   13   12   14                                                       
CONECT   14    9   13                                                       
CONECT   15    3                                                            
CONECT   16    6                                                            
CONECT   17    8                                                            
CONECT   18    8                                                            
CONECT   19   10                                                            
CONECT   20   11                                                            
CONECT   21   12                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

COMPND    HMDB0039810
HETATM    1  C1  UNL     1       3.358  -2.145   0.126  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.426  -1.012   0.330  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.637  -1.050   1.386  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.682   0.027   1.669  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.148   0.735   0.464  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.264   1.165  -0.429  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.858   1.490  -1.711  1.00  0.00           O  
HETATM    8  C7  UNL     1       2.325   0.131  -0.550  1.00  0.00           C  
HETATM    9  O2  UNL     1       3.173   0.266  -1.467  1.00  0.00           O  
HETATM   10  C8  UNL     1      -0.981   0.057  -0.214  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.871  -1.368  -0.511  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.307  -1.647  -1.911  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.286  -1.967  -0.531  1.00  0.00           C  
HETATM   14  O3  UNL     1      -3.251  -0.963  -0.851  1.00  0.00           O  
HETATM   15  C12 UNL     1      -3.346   0.078   0.098  1.00  0.00           C  
HETATM   16  O4  UNL     1      -4.370   0.747   0.274  1.00  0.00           O  
HETATM   17  C13 UNL     1      -2.070   0.264   0.852  1.00  0.00           C  
HETATM   18  O5  UNL     1      -1.881   1.511   1.343  1.00  0.00           O  
HETATM   19  C14 UNL     1      -0.603   1.952   1.033  1.00  0.00           C  
HETATM   20  C15 UNL     1      -0.734   3.043   0.007  1.00  0.00           C  
HETATM   21  O6  UNL     1       0.106   2.405   2.122  1.00  0.00           O  
HETATM   22  H1  UNL     1       4.196  -2.153   0.855  1.00  0.00           H  
HETATM   23  H2  UNL     1       2.827  -3.133   0.260  1.00  0.00           H  
HETATM   24  H3  UNL     1       3.721  -2.144  -0.925  1.00  0.00           H  
HETATM   25  H4  UNL     1       1.697  -1.887   2.047  1.00  0.00           H  
HETATM   26  H5  UNL     1       1.245   0.802   2.269  1.00  0.00           H  
HETATM   27  H6  UNL     1      -0.105  -0.340   2.350  1.00  0.00           H  
HETATM   28  H7  UNL     1       1.749   2.056   0.031  1.00  0.00           H  
HETATM   29  H8  UNL     1       1.248   2.364  -2.005  1.00  0.00           H  
HETATM   30  H9  UNL     1      -1.259   0.623  -1.108  1.00  0.00           H  
HETATM   31  H10 UNL     1      -0.299  -1.991   0.185  1.00  0.00           H  
HETATM   32  H11 UNL     1      -0.828  -2.505  -2.383  1.00  0.00           H  
HETATM   33  H12 UNL     1      -0.467  -0.770  -2.571  1.00  0.00           H  
HETATM   34  H13 UNL     1       0.765  -1.937  -1.859  1.00  0.00           H  
HETATM   35  H14 UNL     1      -2.379  -2.749  -1.303  1.00  0.00           H  
HETATM   36  H15 UNL     1      -2.543  -2.420   0.443  1.00  0.00           H  
HETATM   37  H16 UNL     1      -1.984  -0.562   1.572  1.00  0.00           H  
HETATM   38  H17 UNL     1       0.156   3.702  -0.021  1.00  0.00           H  
HETATM   39  H18 UNL     1      -1.018   2.688  -0.992  1.00  0.00           H  
HETATM   40  H19 UNL     1      -1.581   3.705   0.347  1.00  0.00           H  
HETATM   41  H20 UNL     1      -0.416   2.932   2.766  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3    3    8
CONECT    3    4   25
CONECT    4    5   26   27
CONECT    5    6   10   19
CONECT    6    7    8   28
CONECT    7   29
CONECT    8    9    9
CONECT   10   11   17   30
CONECT   11   12   13   31
CONECT   12   32   33   34
CONECT   13   14   35   36
CONECT   14   15
CONECT   15   16   16   17
CONECT   17   18   37
CONECT   18   19
CONECT   19   20   21
CONECT   20   38   39   40
CONECT   21   41
END

HMDB0039810
     RDKit          3D
Cyclocalopin A
 41 43  0  0  0  0  0  0  0  0999 V2000
    3.3577   -2.1454    0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257   -1.0117    0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6367   -1.0501    1.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6825    0.0267    1.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1478    0.7346    0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2643    1.1651   -0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8583    1.4904   -1.7110 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249    0.1309   -0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1727    0.2657   -1.4671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9815    0.0575   -0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8713   -1.3678   -0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3068   -1.6471   -1.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2864   -1.9666   -0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2507   -0.9633   -0.8513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3458    0.0778    0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3704    0.7472    0.2744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0702    0.2644    0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8811    1.5110    1.3431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6026    1.9525    1.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7339    3.0426    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1058    2.4052    2.1224 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1960   -2.1534    0.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8270   -3.1326    0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7209   -2.1444   -0.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6969   -1.8868    2.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2453    0.8022    2.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1052   -0.3399    2.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7487    2.0558    0.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2475    2.3639   -2.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2593    0.6234   -1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2992   -1.9909    0.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8281   -2.5053   -2.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4668   -0.7703   -2.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7651   -1.9366   -1.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3791   -2.7491   -1.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5427   -2.4204    0.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9842   -0.5621    1.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1563    3.7020   -0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0180    2.6881   -0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5809    3.7048    0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4157    2.9324    2.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
  8  2  1  0
 17 10  1  0
 19  5  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  6 28  1  0
  7 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 17 37  1  0
 20 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₅H₂₀O₆

Average Molecular Weight

296.3157

Monoisotopic Molecular Weight

296.125988372

IUPAC Name

2',6-dihydroxy-2',4,4'-trimethyl-2',3'a,4',5',7',7'a-hexahydrospiro[cyclohexane-1,3'-furo[2,3-c]pyra]-3-ene-5,7'-dione

Traditional Name

2',6-dihydroxy-2',4,4'-trimethyl-3'a,4',5',7'a-tetrahydrospiro[cyclohexane-1,3'-furo[2,3-c]pyra]-3-ene-5,7'-dione

CAS Registry Number

Not Available

SMILES

CC1COC(=O)C2OC(C)(O)C3(CC=C(C)C(=O)C3O)C12

InChI Identifier

InChI=1S/C15H20O6/c1-7-4-5-15(12(17)10(7)16)9-8(2)6-20-13(18)11(9)21-14(15,3)19/h4,8-9,11-12,17,19H,5-6H2,1-3H3

InChI Key

OGOHSCJKRSLFLO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Furopyrans

Sub Class

Not Available

Direct Parent

Furopyrans

Alternative Parents

Substituents

Furopyran
Delta valerolactone
Cyclohexenone
Delta_valerolactone
Oxane
Pyran
Furan
Tetrahydrofuran
Carboxylic acid ester
Hemiacetal
Ketone
Lactone
Cyclic ketone
Secondary alcohol
Oxacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Alcohol
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039810)

Source

Endogenous

Endogenous (HMDB: HMDB0039810)

Plant

Plant (HMDB: HMDB0039810)

Exogenous

Food

Food (HMDB: HMDB0039810)

Vegetable

Mushroom

Exogenous (HMDB: HMDB0039810)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0039810)

Role

Biological role

Energy source (HMDB: HMDB0039810)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039810)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	165 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	7.81 g/L	ALOGPS
logP	-0.27	ALOGPS
logP	0.62	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	11.69	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	72.72 m³·mol⁻¹	ChemAxon
Polarizability	29.56 Å³	ChemAxon
Number of Rings	3	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]+	169.36	31661259
DarkChem	[M-H]-	166.686	31661259
DeepCCS	[M-2H]-	205.545	30932474
DeepCCS	[M+Na]+	180.794	30932474
AllCCS	[M+H]+	168.6	32859911
AllCCS	[M+H-H2O]+	165.2	32859911
AllCCS	[M+NH4]+	171.7	32859911
AllCCS	[M+Na]+	172.6	32859911
AllCCS	[M-H]-	172.2	32859911
AllCCS	[M+Na-2H]-	172.1	32859911
AllCCS	[M+HCOO]-	172.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cyclocalopin A	CC1COC(=O)C2OC(C)(O)C3(CC=C(C)C(=O)C3O)C12	3407.9	Standard polar	33892256
Cyclocalopin A	CC1COC(=O)C2OC(C)(O)C3(CC=C(C)C(=O)C3O)C12	2159.8	Standard non polar	33892256
Cyclocalopin A	CC1COC(=O)C2OC(C)(O)C3(CC=C(C)C(=O)C3O)C12	2324.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cyclocalopin A,1TMS,isomer #1	CC1=CCC2(C(O)C1=O)C1C(C)COC(=O)C1OC2(C)O[Si](C)(C)C	2427.0	Semi standard non polar	33892256
Cyclocalopin A,1TMS,isomer #2	CC1=CCC2(C(O[Si](C)(C)C)C1=O)C1C(C)COC(=O)C1OC2(C)O	2400.2	Semi standard non polar	33892256
Cyclocalopin A,1TMS,isomer #3	CC1=CCC2(C(O)=C1O[Si](C)(C)C)C1C(C)COC(=O)C1OC2(C)O	2366.3	Semi standard non polar	33892256
Cyclocalopin A,2TMS,isomer #1	CC1=CCC2(C(O[Si](C)(C)C)C1=O)C1C(C)COC(=O)C1OC2(C)O[Si](C)(C)C	2463.8	Semi standard non polar	33892256
Cyclocalopin A,2TMS,isomer #2	CC1=CCC2(C(O)=C1O[Si](C)(C)C)C1C(C)COC(=O)C1OC2(C)O[Si](C)(C)C	2422.2	Semi standard non polar	33892256
Cyclocalopin A,2TMS,isomer #3	CC1=CCC2(C(O[Si](C)(C)C)=C1O[Si](C)(C)C)C1C(C)COC(=O)C1OC2(C)O	2404.6	Semi standard non polar	33892256
Cyclocalopin A,3TMS,isomer #1	CC1=CCC2(C(O[Si](C)(C)C)=C1O[Si](C)(C)C)C1C(C)COC(=O)C1OC2(C)O[Si](C)(C)C	2431.9	Semi standard non polar	33892256
Cyclocalopin A,3TMS,isomer #1	CC1=CCC2(C(O[Si](C)(C)C)=C1O[Si](C)(C)C)C1C(C)COC(=O)C1OC2(C)O[Si](C)(C)C	2476.3	Standard non polar	33892256
Cyclocalopin A,1TBDMS,isomer #1	CC1=CCC2(C(O)C1=O)C1C(C)COC(=O)C1OC2(C)O[Si](C)(C)C(C)(C)C	2693.9	Semi standard non polar	33892256
Cyclocalopin A,1TBDMS,isomer #2	CC1=CCC2(C(O[Si](C)(C)C(C)(C)C)C1=O)C1C(C)COC(=O)C1OC2(C)O	2626.6	Semi standard non polar	33892256
Cyclocalopin A,1TBDMS,isomer #3	CC1=CCC2(C(O)=C1O[Si](C)(C)C(C)(C)C)C1C(C)COC(=O)C1OC2(C)O	2627.8	Semi standard non polar	33892256
Cyclocalopin A,2TBDMS,isomer #1	CC1=CCC2(C(O[Si](C)(C)C(C)(C)C)C1=O)C1C(C)COC(=O)C1OC2(C)O[Si](C)(C)C(C)(C)C	2929.2	Semi standard non polar	33892256
Cyclocalopin A,2TBDMS,isomer #2	CC1=CCC2(C(O)=C1O[Si](C)(C)C(C)(C)C)C1C(C)COC(=O)C1OC2(C)O[Si](C)(C)C(C)(C)C	2896.2	Semi standard non polar	33892256
Cyclocalopin A,2TBDMS,isomer #3	CC1=CCC2(C(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C)C1C(C)COC(=O)C1OC2(C)O	2877.8	Semi standard non polar	33892256
Cyclocalopin A,3TBDMS,isomer #1	CC1=CCC2(C(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C)C1C(C)COC(=O)C1OC2(C)O[Si](C)(C)C(C)(C)C	3093.2	Semi standard non polar	33892256
Cyclocalopin A,3TBDMS,isomer #1	CC1=CCC2(C(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C)C1C(C)COC(=O)C1OC2(C)O[Si](C)(C)C(C)(C)C	3106.4	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclocalopin A GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fs9-3790000000-166a838ffa0d70b3f4e8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclocalopin A GC-MS (2 TMS) - 70eV, Positive	splash10-004i-4609400000-f21611935bea9d468985	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclocalopin A 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 - Cyclocalopin A 10V, Positive-QTOF	splash10-0002-0190000000-cf5479b7fdf4fc9d2552	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclocalopin A 20V, Positive-QTOF	splash10-0gxt-1290000000-21051aee4eba55c4d4a6	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclocalopin A 40V, Positive-QTOF	splash10-014i-8950000000-07432cd13e4f5aa41f6a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclocalopin A 10V, Negative-QTOF	splash10-0f6t-0090000000-ef9bcb7f7b88175d2b62	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclocalopin A 20V, Negative-QTOF	splash10-002k-0290000000-fc5b437754dcbca6db3d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclocalopin A 40V, Negative-QTOF	splash10-0109-3930000000-51aab0ce6f5c02830310	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclocalopin A 10V, Positive-QTOF	splash10-0002-0090000000-bbad7b000f11c0ba3f72	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclocalopin A 20V, Positive-QTOF	splash10-0002-1390000000-d580b86430a67ac25581	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclocalopin A 40V, Positive-QTOF	splash10-014i-9620000000-e7b2d32faacc394c3ca5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclocalopin A 10V, Negative-QTOF	splash10-0002-0090000000-b424237b05a2bd372d62	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclocalopin A 20V, Negative-QTOF	splash10-0002-0390000000-c01ccd274e48e2c0db1a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclocalopin A 40V, Negative-QTOF	splash10-00dm-3910000000-35b2871889ed66bbe3c4	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

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

FDB019460

KNApSAcK ID

Not Available

Chemspider ID

24535988

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44631735

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 Cyclocalopin A (HMDB0039810)

MOL for HMDB0039810 (Cyclocalopin A)

3D MOL for HMDB0039810 (Cyclocalopin A)

3D SDF for HMDB0039810 (Cyclocalopin A)

3D-SDF for HMDB0039810 (Cyclocalopin A)

PDB for HMDB0039810 (Cyclocalopin A)

3D PDB for HMDB0039810 (Cyclocalopin A)

SMILES for HMDB0039810 (Cyclocalopin A)

INCHI for HMDB0039810 (Cyclocalopin A)

Structure for HMDB0039810 (Cyclocalopin A)

3D Structure for HMDB0039810 (Cyclocalopin A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra