MiMeDB: Showing metabocard for Blennin D (MMDBc0008587)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 01:23:49 UTC

Update Date

2024-04-30 19:34:08 UTC

Metabolite ID

MMDBc0008587

Metabolite Identification

Common Name

Blennin D

Description

Blennin D is found in mushrooms. Blennin D is a constituent of Lactarius blennius (slimy milk cap)

Structure

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

HMDB0031902
     RDKit          3D
Blennin D
 41 43  0  0  0  0  0  0  0  0999 V2000
   -0.3568    2.8935   -0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4224    1.4828    0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8803    1.2082    0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6226    0.1959    0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0307    0.0756    0.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7690    0.8649    1.1135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4816   -1.0799   -0.1822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3913   -1.9959   -0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2384   -1.0295   -0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9954   -1.5562    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1127   -1.5394    1.4638 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2430   -0.8713   -0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3408   -1.0509    0.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4061   -0.1134    0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3850   -0.9216   -0.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0881    0.5263    1.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6853    0.9041   -0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2107    0.5687   -0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607    0.7755   -1.9017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1199    3.4840    0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6027    3.3915   -0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6759    2.9003   -1.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392    1.4971    1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4160    1.9758    1.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5222   -2.7098   -1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2563   -2.4968    0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0873   -0.8550   -1.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098   -2.6458   -0.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4875   -2.1884    1.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6278   -1.3932   -1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9872   -0.6466    1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6549   -2.0925    0.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7613   -1.6246   -1.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9092   -0.1989   -1.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0484   -1.4719   -0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2747    1.6182    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4872    0.4590    2.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0642   -0.0046    1.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0571    0.8166   -1.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9419    1.8903   -0.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3221    0.9578   -2.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 18  2  1  0
  9  4  1  0
 18 12  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 15 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 19 41  1  0
M  END


  Mrv0541 05061306132D          

 19 21  0  0  0  0            999 V2000
    2.7580    1.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9808   -1.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7351    0.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9409    0.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -0.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9800   -0.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7799    0.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1159    0.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4553    0.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2717   -0.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7851   -0.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5284   -0.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2770    0.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4556   -0.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6016    0.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5284   -1.6643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7001    1.1052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2773    1.0816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6013   -0.3617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  8  4  1  0  0  0  0
  9  4  2  0  0  0  0
 10  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  5  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  9  1  0  0  0  0
 14  2  1  0  0  0  0
 14  3  1  0  0  0  0
 14  5  1  0  0  0  0
 14  7  1  0  0  0  0
 15  7  1  0  0  0  0
 15  8  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  2  0  0  0  0
 18 15  1  0  0  0  0
 19  6  1  0  0  0  0
 19 13  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0008587

> <DATABASE_NAME>
MIME

> <SMILES>
CC1C=C2C(COC2=O)C(O)C2CC(C)(C)CC12O

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O4/c1-8-4-9-10(6-19-13(9)17)12(16)11-5-14(2,3)7-15(8,11)18/h4,8,10-12,16,18H,5-7H2,1-3H3

> <INCHI_KEY>
VQGAZALZDFKYPA-UHFFFAOYSA-N

> <FORMULA>
C15H22O4

> <MOLECULAR_WEIGHT>
266.3328

> <EXACT_MASS>
266.151809192

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
28.650639178410188

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,7a-dihydroxy-6,6,8-trimethyl-1H,3H,3aH,4H,4aH,5H,6H,7H,7aH,8H-azuleno[5,6-c]furan-1-one

> <ALOGPS_LOGP>
1.01

> <JCHEM_LOGP>
0.9772729663333332

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.733539670091758

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.999369445457337

> <JCHEM_PKA_STRONGEST_BASIC>
-3.043482338099201

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
70.69919999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,7a-dihydroxy-6,6,8-trimethyl-3H,3aH,4H,4aH,5H,7H,8H-azuleno[5,6-c]furan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031902
     RDKit          3D
Blennin D
 41 43  0  0  0  0  0  0  0  0999 V2000
   -0.3568    2.8935   -0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4224    1.4828    0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8803    1.2082    0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6226    0.1959    0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0307    0.0756    0.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7690    0.8649    1.1135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4816   -1.0799   -0.1822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3913   -1.9959   -0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2384   -1.0295   -0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9954   -1.5562    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1127   -1.5394    1.4638 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2430   -0.8713   -0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3408   -1.0509    0.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4061   -0.1134    0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3850   -0.9216   -0.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0881    0.5263    1.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6853    0.9041   -0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2107    0.5687   -0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607    0.7755   -1.9017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1199    3.4840    0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6027    3.3915   -0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6759    2.9003   -1.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392    1.4971    1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4160    1.9758    1.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5222   -2.7098   -1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2563   -2.4968    0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0873   -0.8550   -1.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098   -2.6458   -0.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4875   -2.1884    1.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6278   -1.3932   -1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9872   -0.6466    1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6549   -2.0925    0.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7613   -1.6246   -1.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9092   -0.1989   -1.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0484   -1.4719   -0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2747    1.6182    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4872    0.4590    2.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0642   -0.0046    1.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0571    0.8166   -1.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9419    1.8903   -0.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3221    0.9578   -2.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 18  2  1  0
  9  4  1  0
 18 12  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 15 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 17 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       5.148   3.194   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.831  -1.934   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.372   0.075   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.356   1.807   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.877  -1.688   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.296  -1.688   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.322   0.741   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.816   1.807   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.317   0.603   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.974  -0.898   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.199  -0.898   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.586  -1.567   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.850   0.741   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.717  -0.675   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.856   0.603   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.586  -3.107   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      10.640   2.063   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.251   2.019   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      10.456  -0.675   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2   14                                                            
CONECT    3   14                                                            
CONECT    4    8    9                                                       
CONECT    5   11   14                                                       
CONECT    6   10   19                                                       
CONECT    7   14   15                                                       
CONECT    8    1    4   15                                                  
CONECT    9    4   10   13                                                  
CONECT   10    6    9   12                                                  
CONECT   11    5   12   15                                                  
CONECT   12   10   11   16                                                  
CONECT   13    9   17   19                                                  
CONECT   14    2    3    5    7                                             
CONECT   15    7    8   11   18                                             
CONECT   16   12                                                            
CONECT   17   13                                                            
CONECT   18   15                                                            
CONECT   19    6   13                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END

COMPND    HMDB0031902
HETATM    1  C1  UNL     1      -0.357   2.893  -0.222  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.422   1.483   0.327  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.880   1.208   0.528  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.623   0.196   0.161  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.031   0.076   0.434  1.00  0.00           C  
HETATM    6  O1  UNL     1      -4.769   0.865   1.114  1.00  0.00           O  
HETATM    7  O2  UNL     1      -4.482  -1.080  -0.182  1.00  0.00           O  
HETATM    8  C6  UNL     1      -3.391  -1.996  -0.301  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.238  -1.029  -0.585  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.995  -1.556   0.054  1.00  0.00           C  
HETATM   11  O3  UNL     1      -1.113  -1.539   1.464  1.00  0.00           O  
HETATM   12  C9  UNL     1       0.243  -0.871  -0.349  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.341  -1.051   0.675  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.406  -0.113   0.130  1.00  0.00           C  
HETATM   15  C12 UNL     1       3.385  -0.922  -0.718  1.00  0.00           C  
HETATM   16  C13 UNL     1       3.088   0.526   1.313  1.00  0.00           C  
HETATM   17  C14 UNL     1       1.685   0.904  -0.737  1.00  0.00           C  
HETATM   18  C15 UNL     1       0.211   0.569  -0.647  1.00  0.00           C  
HETATM   19  O4  UNL     1      -0.361   0.776  -1.902  1.00  0.00           O  
HETATM   20  H1  UNL     1      -1.120   3.484   0.367  1.00  0.00           H  
HETATM   21  H2  UNL     1       0.603   3.392  -0.031  1.00  0.00           H  
HETATM   22  H3  UNL     1      -0.676   2.900  -1.275  1.00  0.00           H  
HETATM   23  H4  UNL     1       0.039   1.497   1.319  1.00  0.00           H  
HETATM   24  H5  UNL     1      -2.416   1.976   1.070  1.00  0.00           H  
HETATM   25  H6  UNL     1      -3.522  -2.710  -1.117  1.00  0.00           H  
HETATM   26  H7  UNL     1      -3.256  -2.497   0.673  1.00  0.00           H  
HETATM   27  H8  UNL     1      -2.087  -0.855  -1.649  1.00  0.00           H  
HETATM   28  H9  UNL     1      -0.910  -2.646  -0.210  1.00  0.00           H  
HETATM   29  H10 UNL     1      -0.487  -2.188   1.873  1.00  0.00           H  
HETATM   30  H11 UNL     1       0.628  -1.393  -1.277  1.00  0.00           H  
HETATM   31  H12 UNL     1       0.987  -0.647   1.630  1.00  0.00           H  
HETATM   32  H13 UNL     1       1.655  -2.092   0.692  1.00  0.00           H  
HETATM   33  H14 UNL     1       2.761  -1.625  -1.308  1.00  0.00           H  
HETATM   34  H15 UNL     1       3.909  -0.199  -1.386  1.00  0.00           H  
HETATM   35  H16 UNL     1       4.048  -1.472  -0.049  1.00  0.00           H  
HETATM   36  H17 UNL     1       3.275   1.618   1.143  1.00  0.00           H  
HETATM   37  H18 UNL     1       2.487   0.459   2.243  1.00  0.00           H  
HETATM   38  H19 UNL     1       4.064  -0.005   1.462  1.00  0.00           H  
HETATM   39  H20 UNL     1       2.057   0.817  -1.776  1.00  0.00           H  
HETATM   40  H21 UNL     1       1.942   1.890  -0.362  1.00  0.00           H  
HETATM   41  H22 UNL     1       0.322   0.958  -2.591  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3   18   23
CONECT    3    4    4   24
CONECT    4    5    9
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   25   26
CONECT    9   10   27
CONECT   10   11   12   28
CONECT   11   29
CONECT   12   13   18   30
CONECT   13   14   31   32
CONECT   14   15   16   17
CONECT   15   33   34   35
CONECT   16   36   37   38
CONECT   17   18   39   40
CONECT   18   19
CONECT   19   41
END

HMDB0031902
     RDKit          3D
Blennin D
 41 43  0  0  0  0  0  0  0  0999 V2000
   -0.3568    2.8935   -0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4224    1.4828    0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8803    1.2082    0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6226    0.1959    0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0307    0.0756    0.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7690    0.8649    1.1135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4816   -1.0799   -0.1822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3913   -1.9959   -0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2384   -1.0295   -0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9954   -1.5562    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1127   -1.5394    1.4638 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2430   -0.8713   -0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3408   -1.0509    0.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4061   -0.1134    0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3850   -0.9216   -0.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0881    0.5263    1.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6853    0.9041   -0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2107    0.5687   -0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607    0.7755   -1.9017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1199    3.4840    0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6027    3.3915   -0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6759    2.9003   -1.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392    1.4971    1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4160    1.9758    1.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5222   -2.7098   -1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2563   -2.4968    0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0873   -0.8550   -1.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098   -2.6458   -0.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4875   -2.1884    1.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6278   -1.3932   -1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9872   -0.6466    1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6549   -2.0925    0.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7613   -1.6246   -1.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9092   -0.1989   -1.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0484   -1.4719   -0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2747    1.6182    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4872    0.4590    2.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0642   -0.0046    1.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0571    0.8166   -1.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9419    1.8903   -0.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3221    0.9578   -2.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 18  2  1  0
  9  4  1  0
 18 12  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 15 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 19 41  1  0
M  END

Synonyms

Not Available

Molecular Formula

C₁₅H₂₂O₄

Average Mass

266.3328

Monoisotopic Mass

266.151809192

IUPAC Name

4,7a-dihydroxy-6,6,8-trimethyl-1H,3H,3aH,4H,4aH,5H,6H,7H,7aH,8H-azuleno[5,6-c]furan-1-one

Traditional Name

4,7a-dihydroxy-6,6,8-trimethyl-3H,3aH,4H,4aH,5H,7H,8H-azuleno[5,6-c]furan-1-one

CAS Registry Number

Not Available

SMILES

CC1C=C2C(COC2=O)C(O)C2CC(C)(C)CC12O

InChI Identifier

InChI=1S/C15H22O4/c1-8-4-9-10(6-19-13(9)17)12(16)11-5-14(2,3)7-15(8,11)18/h4,8,10-12,16,18H,5-7H2,1-3H3

InChI Key

VQGAZALZDFKYPA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Sesquiterpenoid
Lactarane sesquiterpenoid
Gamma butyrolactone
Cyclic alcohol
Tertiary alcohol
Tetrahydrofuran
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Alcohol
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	6.11 g/L	ALOGPS
logP	1.01	ALOGPS
logP	0.98	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	14	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	70.7 m³·mol⁻¹	ChemAxon
Polarizability	28.65 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-114i-7490000000-54d364825b9383951af3	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-0g6s-3239000000-44060f8940f2fe8185f6	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kb-0090000000-ce3293489a4addd15ef3	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00l2-0190000000-19ce1160bc5fdf169a8b	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05o0-9660000000-01aa8016231c25d3b007	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-0af5bc1b089e3ecc00f8	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00r2-0090000000-a8b5bf5445cf7f26d0f1	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9420000000-5577ea7dfc336936da7c	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-c6cc318d73093d112373	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0090000000-62b8335ae834de41cafb	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0bti-0290000000-efe1bac770aaa7023acc	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014j-0090000000-f41ddd30d184a2a11a31	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kb-0190000000-d48f3fc9712e8fb3b1d3	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-4790000000-c89b1965a73d8a1085b7	2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-30	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Basidiomycota	3	Human feces	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference
Plant		Pleurotus ostreatus	FooDB	31437929
Plant		Agaricus bisporus	FooDB	31437929

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0031902

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008589

KNApSAcK ID

C00021527

Chemspider ID

35013403

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13995417

PDB ID

Not Available

ChEBI ID

174493

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. doi: 10.1194/jlr.R600022-JLR200. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. doi: 10.1194/jlr.R700005-JLR200. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Yannai, Shmuel (2004). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. Boca Raton: Chapman & Hall/CRC..
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Blennin D (MMDBc0008587)

MOL for #<Metabolite:0x00007fecb7f57188>

3D MOL for #<Metabolite:0x00007fecb7f57188>

3D SDF for #<Metabolite:0x00007fecb7f57188>

3D-SDF for #<Metabolite:0x00007fecb7f57188>

PDB for #<Metabolite:0x00007fecb7f57188>

3D PDB for #<Metabolite:0x00007fecb7f57188>

SMILES for #<Metabolite:0x00007fecb7f57188>

INCHI for #<Metabolite:0x00007fecb7f57188>

Structure for #<Metabolite:0x00007fecb7f57188>

3D Structure for #<Metabolite:0x00007fecb7f57188>