MiMeDB: Showing metabocard for Acetoxydehdroaustin (MMDBc0028738)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 18:30:25 UTC

Update Date

2022-08-31 06:53:56 UTC

MiMeDB ID

MMDBc0028738

Metabolite Identification

Common Name

Acetoxydehdroaustin

Description

Acetoxydehdroaustin belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. Based on a literature review very few articles have been published on Acetoxydehdroaustin.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152120302D          

 43 48  0  0  1  0            999 V2000
    2.3204    0.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3050    0.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7042   -1.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6554   -3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2444    2.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4938   -1.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5077   -1.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2388    1.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4776   -1.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6710    0.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8668    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3823   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5072    0.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0627    0.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1428   -0.7536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8977   -2.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6143    2.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5781   -1.4518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2328   -0.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1305    0.6973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6219    0.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2050   -0.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1864   -1.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1942    1.0234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0163   -0.8476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6245   -0.4787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2261   -0.3052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2586   -0.0590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7441   -0.8212    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7018   -2.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8381    2.3212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0369    0.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8531    1.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5884   -0.3644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2722    0.1033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358   -2.2404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7605    1.2299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9905   -0.8983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3140    0.8201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5589   -1.2010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1579   -1.5218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7740   -1.6362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9801    1.5085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  2  0  0  0  0
 13  1  2  0  0  0  0
 14  2  2  0  0  0  0
 15  3  1  6  0  0  0
 16  4  1  0  0  0  0
 17  5  1  0  0  0  0
 18 12  1  0  0  0  0
 19 10  1  0  0  0  0
 23  6  1  0  0  0  0
 23  7  1  0  0  0  0
 24  8  1  6  0  0  0
 24 13  1  0  0  0  0
 24 20  1  0  0  0  0
 25  9  1  6  0  0  0
 25 18  1  0  0  0  0
 26 11  1  1  0  0  0
 26 12  1  0  0  0  0
 26 14  1  0  0  0  0
 26 23  1  0  0  0  0
 27 13  1  1  0  0  0
 27 21  1  0  0  0  0
 27 25  1  0  0  0  0
 28 14  1  0  0  0  0
 28 20  1  0  0  0  0
 28 25  1  0  0  0  0
 29 15  1  0  0  0  0
 29 22  1  0  0  0  0
 29 27  1  0  0  0  0
 30 16  2  0  0  0  0
 31 17  2  0  0  0  0
 32 19  2  0  0  0  0
 33 21  2  0  0  0  0
 34 22  2  0  0  0  0
 35 15  1  0  0  0  0
 35 21  1  0  0  0  0
 36 16  1  0  0  0  0
 18 36  1  6  0  0  0
 37 17  1  0  0  0  0
 20 37  1  6  0  0  0
 38 19  1  0  0  0  0
 38 23  1  0  0  0  0
 39 22  1  0  0  0  0
 39 24  1  0  0  0  0
 28 40  1  1  0  0  0
 29 40  1  1  0  0  0
 15 41  1  1  0  0  0
 18 42  1  1  0  0  0
 20 43  1  1  0  0  0
M  END


  Mrv1652305152120302D          

 43 48  0  0  1  0            999 V2000
    2.3204    0.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3050    0.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7042   -1.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6554   -3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2444    2.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4938   -1.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5077   -1.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2388    1.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4776   -1.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6710    0.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8668    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3823   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5072    0.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0627    0.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1428   -0.7536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8977   -2.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6143    2.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5781   -1.4518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2328   -0.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1305    0.6973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6219    0.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2050   -0.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1864   -1.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1942    1.0234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0163   -0.8476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6245   -0.4787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2261   -0.3052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2586   -0.0590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7441   -0.8212    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7018   -2.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8381    2.3212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0369    0.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8531    1.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5884   -0.3644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2722    0.1033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358   -2.2404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7605    1.2299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9905   -0.8983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3140    0.8201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5589   -1.2010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1579   -1.5218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7740   -1.6362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9801    1.5085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  2  0  0  0  0
 13  1  2  0  0  0  0
 14  2  2  0  0  0  0
 15  3  1  6  0  0  0
 16  4  1  0  0  0  0
 17  5  1  0  0  0  0
 18 12  1  0  0  0  0
 19 10  1  0  0  0  0
 23  6  1  0  0  0  0
 23  7  1  0  0  0  0
 24  8  1  6  0  0  0
 24 13  1  0  0  0  0
 24 20  1  0  0  0  0
 25  9  1  6  0  0  0
 25 18  1  0  0  0  0
 26 11  1  1  0  0  0
 26 12  1  0  0  0  0
 26 14  1  0  0  0  0
 26 23  1  0  0  0  0
 27 13  1  1  0  0  0
 27 21  1  0  0  0  0
 27 25  1  0  0  0  0
 28 14  1  0  0  0  0
 28 20  1  0  0  0  0
 28 25  1  0  0  0  0
 29 15  1  0  0  0  0
 29 22  1  0  0  0  0
 29 27  1  0  0  0  0
 30 16  2  0  0  0  0
 31 17  2  0  0  0  0
 32 19  2  0  0  0  0
 33 21  2  0  0  0  0
 34 22  2  0  0  0  0
 35 15  1  0  0  0  0
 35 21  1  0  0  0  0
 36 16  1  0  0  0  0
 18 36  1  6  0  0  0
 37 17  1  0  0  0  0
 20 37  1  6  0  0  0
 38 19  1  0  0  0  0
 38 23  1  0  0  0  0
 39 22  1  0  0  0  0
 39 24  1  0  0  0  0
 28 40  1  1  0  0  0
 29 40  1  1  0  0  0
 15 41  1  1  0  0  0
 18 42  1  1  0  0  0
 20 43  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0028738

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]1(C)OC(=O)[C@@]23C(=C)[C@@]4(C)OC(=O)[C@@]12O[C@]1(C(=C)[C@]2(C[C@]([H])(OC(C)=O)[C@@]31C)C=CC(=O)OC2(C)C)[C@@]4([H])OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H32O11/c1-13-24(8)20(37-17(5)31)28-14(2)26(11-10-19(32)38-23(26,6)7)12-18(36-16(4)30)25(28,9)27(13)21(33)35-15(3)29(27,40-28)22(34)39-24/h10-11,15,18,20H,1-2,12H2,3-9H3/t15-,18-,20-,24+,25-,26+,27+,28+,29-/m0/s1

> <INCHI_KEY>
YQYVCCPRXKJSEE-PCMJMYSASA-N

> <FORMULA>
C29H32O11

> <MOLECULAR_WEIGHT>
556.564

> <EXACT_MASS>
556.19446185

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
53.834549018756384

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3S,5S,7S,8S,9R,12S,13S)-8-(acetyloxy)-2,2',2',9,13-pentamethyl-6,16-dimethylidene-6',11,15-trioxo-2',6'-dihydro-10,14,17-trioxaspiro[pentacyclo[7.6.1.1^{7,12}.0^{1,12}.0^{2,7}]heptadecane-5,3'-pyran]-3-yl acetate

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
1.7293539493333316

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.359040568005431

> <JCHEM_POLAR_SURFACE_AREA>
140.73

> <JCHEM_REFRACTIVITY>
132.4807999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3S,5S,7S,8S,9R,12S,13S)-8-(acetyloxy)-2,2',2',9,13-pentamethyl-6,16-dimethylidene-6',11,15-trioxo-10,14,17-trioxaspiro[pentacyclo[7.6.1.1^{7,12}.0^{1,12}.0^{2,7}]heptadecane-5,3'-pyran]-3-yl acetate

> <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       4.331   0.801   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.169   1.706   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.315  -2.535   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.957  -6.782   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.056   4.806   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.522  -2.858   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.414  -3.440   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.312   3.448   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.758  -2.748   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.719   0.923   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.218   0.579   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.314  -2.366   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.813   1.060   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.717   0.234   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.267  -1.407   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.409  -5.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.880   3.811   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.813  -2.710   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.768  -0.205   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.977   1.302   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.161   0.571   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.383  -0.258   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.815  -2.021   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.229   1.910   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.764  -1.582   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.766  -0.894   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.289  -0.570   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.216  -0.110   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.389  -1.533   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.910  -4.965   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       3.431   4.333   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      11.269   0.140   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       1.593   2.049   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -1.098  -0.680   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -0.508   0.193   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       4.360  -4.182   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       5.153   2.296   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       9.316  -1.677   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       0.586   1.531   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       2.910  -2.242   0.000  0.00  0.00           O+0
HETATM   41  H   UNK     0       0.295  -2.841   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.312  -3.054   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.696   2.816   0.000  0.00  0.00           H+0
CONECT    1   13                                                            
CONECT    2   14                                                            
CONECT    3   15                                                            
CONECT    4   16                                                            
CONECT    5   17                                                            
CONECT    6   23                                                            
CONECT    7   23                                                            
CONECT    8   24                                                            
CONECT    9   25                                                            
CONECT   10   11   19                                                       
CONECT   11   10   26                                                       
CONECT   12   18   26                                                       
CONECT   13    1   24   27                                                  
CONECT   14    2   26   28                                                  
CONECT   15    3   29   35   41                                             
CONECT   16    4   30   36                                                  
CONECT   17    5   31   37                                                  
CONECT   18   12   25   36   42                                             
CONECT   19   10   32   38                                                  
CONECT   20   24   28   37   43                                             
CONECT   21   27   33   35                                                  
CONECT   22   29   34   39                                                  
CONECT   23    6    7   26   38                                             
CONECT   24    8   13   20   39                                             
CONECT   25    9   18   27   28                                             
CONECT   26   11   12   14   23                                             
CONECT   27   13   21   25   29                                             
CONECT   28   14   20   25   40                                             
CONECT   29   15   22   27   40                                             
CONECT   30   16                                                            
CONECT   31   17                                                            
CONECT   32   19                                                            
CONECT   33   21                                                            
CONECT   34   22                                                            
CONECT   35   15   21                                                       
CONECT   36   16   18                                                       
CONECT   37   17   20                                                       
CONECT   38   19   23                                                       
CONECT   39   22   24                                                       
CONECT   40   28   29                                                       
CONECT   41   15                                                            
CONECT   42   18                                                            
CONECT   43   20                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   96    0
END

Synonyms

Not Available

Chemical Formula

C₂₉H₃₂O₁₁

Average Molecular Weight

556.564

Monoisotopic Molecular Weight

556.19446185

IUPAC Name

(1R,2R,3S,5S,7S,8S,9R,12S,13S)-8-(acetyloxy)-2,2',2',9,13-pentamethyl-6,16-dimethylidene-6',11,15-trioxo-2',6'-dihydro-10,14,17-trioxaspiro[pentacyclo[7.6.1.1^{7,12}.0^{1,12}.0^{2,7}]heptadecane-5,3'-pyran]-3-yl acetate

Traditional Name

(1R,2R,3S,5S,7S,8S,9R,12S,13S)-8-(acetyloxy)-2,2',2',9,13-pentamethyl-6,16-dimethylidene-6',11,15-trioxo-10,14,17-trioxaspiro[pentacyclo[7.6.1.1^{7,12}.0^{1,12}.0^{2,7}]heptadecane-5,3'-pyran]-3-yl acetate

CAS Registry Number

Not Available

SMILES

[H][C@@]1(C)OC(=O)[C@@]23C(=C)[C@@]4(C)OC(=O)[C@@]12O[C@]1(C(=C)[C@]2(C[C@]([H])(OC(C)=O)[C@@]31C)C=CC(=O)OC2(C)C)[C@@]4([H])OC(C)=O

InChI Identifier

InChI=1S/C29H32O11/c1-13-24(8)20(37-17(5)31)28-14(2)26(11-10-19(32)38-23(26,6)7)12-18(36-16(4)30)25(28,9)27(13)21(33)35-15(3)29(27,40-28)22(34)39-24/h10-11,15,18,20H,1-2,12H2,3-9H3/t15-,18-,20-,24+,25-,26+,27+,28+,29-/m0/s1

InChI Key

YQYVCCPRXKJSEE-PCMJMYSASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
Furopyran
Furofuran
1,4-dioxepane
Delta valerolactone
Dihydropyranone
Dioxepane
Delta_valerolactone
Oxepane
Gamma butyrolactone
Pyran
Oxane
Furan
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Carboxylic acid ester
Lactone
Organoheterocyclic compound
Ether
Oxacycle
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organooxygen compound
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	0.056 g/L	ALOGPS
logP	3.06	ALOGPS
logP	1.73	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	140.73 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	132.48 m³·mol⁻¹	ChemAxon
Polarizability	53.83 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

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

Proteins

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Data Source	Reference

Microbial Sources

Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Fungi	Ascomycota	1	Human Feces	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146684978

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 Acetoxydehdroaustin (MMDBc0028738)

MOL for #<Metabolite:0x00007f08f8b55bc8>

3D MOL for #<Metabolite:0x00007f08f8b55bc8>

3D SDF for #<Metabolite:0x00007f08f8b55bc8>

3D-SDF for #<Metabolite:0x00007f08f8b55bc8>

PDB for #<Metabolite:0x00007f08f8b55bc8>

3D PDB for #<Metabolite:0x00007f08f8b55bc8>

SMILES for #<Metabolite:0x00007f08f8b55bc8>

INCHI for #<Metabolite:0x00007f08f8b55bc8>

Structure for #<Metabolite:0x00007f08f8b55bc8>

3D Structure for #<Metabolite:0x00007f08f8b55bc8>