MiMeDB: Showing metabocard for Pestalofone C (MMDBc0019015)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 09:08:54 UTC

Update Date

2022-08-31 06:44:48 UTC

Metabolite ID

MMDBc0019015

Metabolite Identification

Common Name

Pestalofone C

Description

Pestalofone C belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. Pestalofone C is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152111082D          

 43 47  0  0  1  0            999 V2000
    7.6787   -3.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2755   -3.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5594   -2.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1562   -2.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8803   -1.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7872   -0.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2677    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2110   -2.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0917   -0.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5873   -1.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8712   -0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7925   -0.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875   -1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9175    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1073    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0551   -3.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9358   -1.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2972   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7276    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4576   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7276   -1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4576   -2.5498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2972    1.5039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5377   -1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2677   -2.7057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7571    0.8802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8373   -0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3774    0.5684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8078   -2.0821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0272    0.1007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9175   -3.1734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0272    2.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0778   -0.6789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1073   -0.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0778   -2.8616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170    0.2566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6196   -1.4886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7276   -3.3293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4871    1.6598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976   -1.9262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5672    0.7243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 17  8  2  0  0  0  0
 18  3  1  0  0  0  0
 18  4  1  0  0  0  0
 18  9  2  0  0  0  0
 19  5  2  0  0  0  0
 19  6  1  0  0  0  0
 19 12  1  0  0  0  0
 20  7  1  0  0  0  0
 20 13  2  0  0  0  0
 20 15  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 22 21  2  0  0  0  0
 23 12  2  0  0  0  0
 23 21  1  0  0  0  0
 24 14  1  0  0  0  0
 25 16  1  0  0  0  0
 26 22  1  0  0  0  0
 27 24  1  0  0  0  0
 28 25  1  0  0  0  0
 30 15  1  1  0  0  0
 30 16  1  0  0  0  0
 30 23  1  0  0  0  0
 30 29  1  0  0  0  0
 31 10  1  6  0  0  0
 31 26  1  0  0  0  0
 31 27  1  0  0  0  0
 32 11  1  6  0  0  0
 32 28  1  0  0  0  0
 32 29  1  0  0  0  0
 24 33  1  1  0  0  0
 25 34  1  1  0  0  0
 35 26  2  0  0  0  0
 36 29  2  0  0  0  0
 37 27  1  0  0  0  0
 37 31  1  0  0  0  0
 38 28  1  0  0  0  0
 38 32  1  0  0  0  0
 39 12  1  0  0  0  0
 24 40  1  6  0  0  0
 25 41  1  6  0  0  0
 27 42  1  6  0  0  0
 28 43  1  6  0  0  0
M  END


  Mrv1652305152111082D          

 43 47  0  0  1  0            999 V2000
    7.6787   -3.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2755   -3.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5594   -2.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1562   -2.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8803   -1.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7872   -0.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2677    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2110   -2.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0917   -0.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5873   -1.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8712   -0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7925   -0.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875   -1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9175    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1073    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0551   -3.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9358   -1.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2972   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7276    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4576   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7276   -1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4576   -2.5498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2972    1.5039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5377   -1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2677   -2.7057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7571    0.8802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8373   -0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3774    0.5684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8078   -2.0821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0272    0.1007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9175   -3.1734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0272    2.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0778   -0.6789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1073   -0.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0778   -2.8616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170    0.2566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6196   -1.4886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7276   -3.3293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4871    1.6598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976   -1.9262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5672    0.7243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 17  8  2  0  0  0  0
 18  3  1  0  0  0  0
 18  4  1  0  0  0  0
 18  9  2  0  0  0  0
 19  5  2  0  0  0  0
 19  6  1  0  0  0  0
 19 12  1  0  0  0  0
 20  7  1  0  0  0  0
 20 13  2  0  0  0  0
 20 15  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 22 21  2  0  0  0  0
 23 12  2  0  0  0  0
 23 21  1  0  0  0  0
 24 14  1  0  0  0  0
 25 16  1  0  0  0  0
 26 22  1  0  0  0  0
 27 24  1  0  0  0  0
 28 25  1  0  0  0  0
 30 15  1  1  0  0  0
 30 16  1  0  0  0  0
 30 23  1  0  0  0  0
 30 29  1  0  0  0  0
 31 10  1  6  0  0  0
 31 26  1  0  0  0  0
 31 27  1  0  0  0  0
 32 11  1  6  0  0  0
 32 28  1  0  0  0  0
 32 29  1  0  0  0  0
 24 33  1  1  0  0  0
 25 34  1  1  0  0  0
 35 26  2  0  0  0  0
 36 29  2  0  0  0  0
 37 27  1  0  0  0  0
 37 31  1  0  0  0  0
 38 28  1  0  0  0  0
 38 32  1  0  0  0  0
 39 12  1  0  0  0  0
 24 40  1  6  0  0  0
 25 41  1  6  0  0  0
 27 42  1  6  0  0  0
 28 43  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0019015

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(C(C)=C)=C1/C(/C=C(C)C[C@@]/11C[C@]([H])(O)[C@]2([H])O[C@]2(CC=C(C)C)C1=O)=C1\C[C@]([H])(O)[C@]2([H])O[C@]2(CC=C(C)C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H40O6/c1-17(2)8-10-31-26(35)22(14-24(33)27(31)37-31)21-13-20(7)15-30(23(21)12-19(5)6)16-25(34)28-32(38-28,29(30)36)11-9-18(3)4/h8-9,12-13,24-25,27-28,33-34H,5,10-11,14-16H2,1-4,6-7H3/b22-21+,23-12-/t24-,25-,27-,28-,30+,31+,32-/m0/s1

> <INCHI_KEY>
LJTKUBXRWULZKS-PDIAYQMFSA-N

> <FORMULA>
C32H40O6

> <MOLECULAR_WEIGHT>
520.666

> <EXACT_MASS>
520.282489008

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
57.82645709669211

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,5S,6S,6'Z)-5-hydroxy-5'-[(1S,3E,5S,6S)-5-hydroxy-1-(3-methylbut-2-en-1-yl)-2-oxo-7-oxabicyclo[4.1.0]heptan-3-ylidene]-3'-methyl-1-(3-methylbut-2-en-1-yl)-6'-(2-methylprop-2-en-1-ylidene)-7-oxaspiro[bicyclo[4.1.0]heptane-3,1'-cyclohexan]-3'-en-2-one

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
4.554022392666667

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.320990399032823

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.717969274177236

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2187414675325634

> <JCHEM_POLAR_SURFACE_AREA>
99.66

> <JCHEM_REFRACTIVITY>
149.7106

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,5S,6S,6'Z)-5-hydroxy-5'-[(1S,3E,5S,6S)-5-hydroxy-1-(3-methylbut-2-en-1-yl)-2-oxo-7-oxabicyclo[4.1.0]heptan-3-ylidene]-3'-methyl-1-(3-methylbut-2-en-1-yl)-6'-(2-methylprop-2-en-1-ylidene)-7-oxaspiro[bicyclo[4.1.0]heptane-3,1'-cyclohexan]-3'-en-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      14.334  -6.911   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.714  -6.407   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.911  -4.349   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.292  -3.845   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.510  -2.596   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.336  -0.321   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.833   3.098   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.460  -4.391   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.038  -1.828   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.296  -3.382   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.493  -1.324   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.213  -1.273   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.329   0.479   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.817  -3.304   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.313   2.225   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.800   2.516   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.169  -5.903   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.747  -3.341   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.288  -1.267   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.825   1.934   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.321  -0.685   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.825  -2.140   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.809  -0.394   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.321  -4.760   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.288   2.807   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.337  -2.431   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.833  -5.051   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.280   1.643   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.296  -0.103   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.304   1.061   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.841  -3.887   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.784   0.188   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       7.313  -5.924   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       3.784   4.262   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      11.345  -1.267   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       5.800  -1.558   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      11.345  -5.342   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       2.272   0.479   0.000  0.00  0.00           O+0
HETATM   39  H   UNK     0       4.890  -2.779   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       8.825  -6.215   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.776   3.098   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0       9.329  -3.595   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.792   1.352   0.000  0.00  0.00           H+0
CONECT    1   17                                                            
CONECT    2   17                                                            
CONECT    3   18                                                            
CONECT    4   18                                                            
CONECT    5   19                                                            
CONECT    6   19                                                            
CONECT    7   20                                                            
CONECT    8   10   17                                                       
CONECT    9   11   18                                                       
CONECT   10    8   31                                                       
CONECT   11    9   32                                                       
CONECT   12   19   23   39                                                  
CONECT   13   20   21                                                       
CONECT   14   22   24                                                       
CONECT   15   20   30                                                       
CONECT   16   25   30                                                       
CONECT   17    1    2    8                                                  
CONECT   18    3    4    9                                                  
CONECT   19    5    6   12                                                  
CONECT   20    7   13   15                                                  
CONECT   21   13   22   23                                                  
CONECT   22   14   21   26                                                  
CONECT   23   12   21   30                                                  
CONECT   24   14   27   33   40                                             
CONECT   25   16   28   34   41                                             
CONECT   26   22   31   35                                                  
CONECT   27   24   31   37   42                                             
CONECT   28   25   32   38   43                                             
CONECT   29   30   32   36                                                  
CONECT   30   15   16   23   29                                             
CONECT   31   10   26   27   37                                             
CONECT   32   11   28   29   38                                             
CONECT   33   24                                                            
CONECT   34   25                                                            
CONECT   35   26                                                            
CONECT   36   29                                                            
CONECT   37   27   31                                                       
CONECT   38   28   32                                                       
CONECT   39   12                                                            
CONECT   40   24                                                            
CONECT   41   25                                                            
CONECT   42   27                                                            
CONECT   43   28                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

Synonyms

Not Available

Molecular Formula

C₃₂H₄₀O₆

Average Mass

520.666

Monoisotopic Mass

520.282489008

IUPAC Name

(1S,3R,5S,6S,6'Z)-5-hydroxy-5'-[(1S,3E,5S,6S)-5-hydroxy-1-(3-methylbut-2-en-1-yl)-2-oxo-7-oxabicyclo[4.1.0]heptan-3-ylidene]-3'-methyl-1-(3-methylbut-2-en-1-yl)-6'-(2-methylprop-2-en-1-ylidene)-7-oxaspiro[bicyclo[4.1.0]heptane-3,1'-cyclohexan]-3'-en-2-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]\C(C(C)=C)=C1/C(/C=C(C)C[C@@]/11C[C@]([H])(O)[C@]2([H])O[C@]2(CC=C(C)C)C1=O)=C1\C[C@]([H])(O)[C@]2([H])O[C@]2(CC=C(C)C)C1=O

InChI Identifier

InChI=1S/C32H40O6/c1-17(2)8-10-31-26(35)22(14-24(33)27(31)37-31)21-13-20(7)15-30(23(21)12-19(5)6)16-25(34)28-32(38-28,29(30)36)11-9-18(3)4/h8-9,12-13,24-25,27-28,33-34H,5,10-11,14-16H2,1-4,6-7H3/b22-21+,23-12-/t24-,25-,27-,28-,30+,31+,32-/m0/s1

InChI Key

LJTKUBXRWULZKS-PDIAYQMFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxepanes

Sub Class

Not Available

Direct Parent

Oxepanes

Alternative Parents

Substituents

Oxepane
Cyclic alcohol
Secondary alcohol
Ketone
Oxacycle
Ether
Oxirane
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	0.0067 g/L	ALOGPS
logP	3.25	ALOGPS
logP	4.55	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	13.72	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	99.66 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	149.71 m³·mol⁻¹	ChemAxon
Polarizability	57.83 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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 (TMS_1_1) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-10	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	View Spectrum

Biological Properties

Cellular Locations

Not Available

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	Ascomycota	1	Human feces	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

23334613

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44564030

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Pestalofone C (MMDBc0019015)

MOL for #<Metabolite:0x00007fecf46e08a0>

3D MOL for #<Metabolite:0x00007fecf46e08a0>

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Structure for #<Metabolite:0x00007fecf46e08a0>

3D Structure for #<Metabolite:0x00007fecf46e08a0>