MiMeDB: Showing metabocard for preaustinoid A2 (MMDBc0056261)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:21:02 UTC

Update Date

2022-08-12 20:09:39 UTC

Metabolite ID

MMDBc0056261

Metabolite Identification

Common Name

preaustinoid A2

Description

Preaustinoid A2 belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. Based on a literature review very few articles have been published on Preaustinoid A2.

Structure

MOL SDF PDB SMILES InChI

  Mrv1652306172222212D          

 35 38  0  0  1  0            999 V2000
    2.6297   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6259   -1.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5969   -0.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1500    1.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9200    2.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1427   -1.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0643    1.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7373   -2.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6931   -0.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6911    1.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9124    1.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686   -1.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5723    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0105    0.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0786   -0.2436    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8154    0.4242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3896    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0546    1.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9121   -0.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5643   -1.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8985   -0.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398    0.4549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8429    1.5981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4298   -0.3052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6690    0.6257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6414   -0.5482    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0882    1.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5283    1.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2767   -0.6890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2371   -1.8471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296    0.1869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8144   -1.7135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4819    0.2472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5177    0.4549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2919   -0.2493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  2  0  0  0  0
 12  9  1  0  0  0  0
 14  1  2  0  0  0  0
 15  9  1  0  0  0  0
 16 13  1  0  0  0  0
 17 10  1  0  0  0  0
 21  2  1  0  0  0  0
 21  3  1  0  0  0  0
 21 15  1  0  0  0  0
 22  4  1  1  0  0  0
 22 11  1  0  0  0  0
 22 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23  5  1  1  0  0  0
 23 13  1  0  0  0  0
 23 14  1  0  0  0  0
 23 18  1  0  0  0  0
 24  6  1  1  0  0  0
 24 12  1  0  0  0  0
 24 16  1  0  0  0  0
 25  7  1  6  0  0  0
 25 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26 14  1  0  0  0  0
 26 19  1  0  0  0  0
 26 20  1  1  0  0  0
 26 24  1  0  0  0  0
 27 17  2  0  0  0  0
 28 18  2  0  0  0  0
 29 19  2  0  0  0  0
 30 20  2  0  0  0  0
 25 31  1  1  0  0  0
 32  8  1  0  0  0  0
 32 20  1  0  0  0  0
 33 17  1  0  0  0  0
 33 21  1  0  0  0  0
 15 34  1  6  0  0  0
 16 35  1  6  0  0  0
M  END

  Mrv1652306172222212D          

 35 38  0  0  1  0            999 V2000
    2.6297   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6259   -1.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5969   -0.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1500    1.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9200    2.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1427   -1.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0643    1.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7373   -2.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6931   -0.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6911    1.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9124    1.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686   -1.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5723    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0105    0.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0786   -0.2436    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8154    0.4242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3896    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0546    1.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9121   -0.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5643   -1.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8985   -0.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398    0.4549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8429    1.5981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4298   -0.3052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6690    0.6257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6414   -0.5482    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0882    1.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5283    1.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2767   -0.6890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2371   -1.8471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296    0.1869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8144   -1.7135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4819    0.2472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5177    0.4549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2919   -0.2493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  2  0  0  0  0
 12  9  1  0  0  0  0
 14  1  2  0  0  0  0
 15  9  1  0  0  0  0
 16 13  1  0  0  0  0
 17 10  1  0  0  0  0
 21  2  1  0  0  0  0
 21  3  1  0  0  0  0
 21 15  1  0  0  0  0
 22  4  1  1  0  0  0
 22 11  1  0  0  0  0
 22 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23  5  1  1  0  0  0
 23 13  1  0  0  0  0
 23 14  1  0  0  0  0
 23 18  1  0  0  0  0
 24  6  1  1  0  0  0
 24 12  1  0  0  0  0
 24 16  1  0  0  0  0
 25  7  1  6  0  0  0
 25 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26 14  1  0  0  0  0
 26 19  1  0  0  0  0
 26 20  1  1  0  0  0
 26 24  1  0  0  0  0
 27 17  2  0  0  0  0
 28 18  2  0  0  0  0
 29 19  2  0  0  0  0
 30 20  2  0  0  0  0
 25 31  1  1  0  0  0
 32  8  1  0  0  0  0
 32 20  1  0  0  0  0
 33 17  1  0  0  0  0
 33 21  1  0  0  0  0
 15 34  1  6  0  0  0
 16 35  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0056261

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]12C[C@]3(C)C(=C)[C@@](C(=O)OC)(C(=O)[C@@](C)(O)C3=O)[C@@]1(C)CC[C@@]1([H])[C@@]2(C)C=CC(=O)OC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C26H34O7/c1-14-23(5)13-16-22(4)11-10-17(27)33-21(2,3)15(22)9-12-24(16,6)26(14,20(30)32-8)19(29)25(7,31)18(23)28/h10-11,15-16,31H,1,9,12-13H2,2-8H3/t15-,16+,22-,23-,24+,25+,26+/m1/s1

> <INCHI_KEY>
SGTJQTPUMKGFFZ-RFMSQVAGSA-N

> <FORMULA>
C26H34O7

> <MOLECULAR_WEIGHT>
458.551

> <EXACT_MASS>
458.230453435

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
48.163319294562996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (1R,2S,5S,11S,12S,14R,16S)-16-hydroxy-2,6,6,11,14,16-hexamethyl-18-methylidene-8,15,17-trioxo-7-oxatetracyclo[12.3.1.0^{2,12}.0^{5,11}]octadec-9-ene-1-carboxylate

> <JCHEM_LOGP>
3.9708545636666672

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.48227621035793

> <JCHEM_PKA_STRONGEST_BASIC>
-4.337452385589441

> <JCHEM_POLAR_SURFACE_AREA>
106.97000000000001

> <JCHEM_REFRACTIVITY>
120.6759

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,2S,5S,11S,12S,14R,16S)-16-hydroxy-2,6,6,11,14,16-hexamethyl-18-methylidene-8,15,17-trioxo-7-oxatetracyclo[12.3.1.0^{2,12}.0^{5,11}]octadec-9-ene-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0       4.909  -0.085   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.635  -2.081   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.448  -1.447   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.880   2.088   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.584   4.516   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.000  -2.013   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.120   2.216   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.376  -4.732   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.894  -1.816   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.757   2.811   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.303   2.303   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.355  -1.874   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.802   2.263   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.753   0.933   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.613  -0.455   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.255   0.792   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.061   1.992   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.969   2.529   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.703  -0.304   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.920  -2.557   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.144  -0.627   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.794   0.849   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.440   2.983   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.536  -0.570   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.249   1.168   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.064  -1.023   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      11.365   2.811   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.986   3.715   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.517  -1.286   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.176  -3.448   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -0.055   0.349   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       1.520  -3.199   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      10.233   0.461   0.000  0.00  0.00           O+0
HETATM   34  H   UNK     0       8.433   0.849   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       6.145  -0.465   0.000  0.00  0.00           H+0
CONECT    1   14                                                            
CONECT    2   21                                                            
CONECT    3   21                                                            
CONECT    4   22                                                            
CONECT    5   23                                                            
CONECT    6   24                                                            
CONECT    7   25                                                            
CONECT    8   32                                                            
CONECT    9   12   15                                                       
CONECT   10   11   17                                                       
CONECT   11   10   22                                                       
CONECT   12    9   24                                                       
CONECT   13   16   23                                                       
CONECT   14    1   23   26                                                  
CONECT   15    9   21   22   34                                             
CONECT   16   13   22   24   35                                             
CONECT   17   10   27   33                                                  
CONECT   18   23   25   28                                                  
CONECT   19   25   26   29                                                  
CONECT   20   26   30   32                                                  
CONECT   21    2    3   15   33                                             
CONECT   22    4   11   15   16                                             
CONECT   23    5   13   14   18                                             
CONECT   24    6   12   16   26                                             
CONECT   25    7   18   19   31                                             
CONECT   26   14   19   20   24                                             
CONECT   27   17                                                            
CONECT   28   18                                                            
CONECT   29   19                                                            
CONECT   30   20                                                            
CONECT   31   25                                                            
CONECT   32    8   20                                                       
CONECT   33   17   21                                                       
CONECT   34   15                                                            
CONECT   35   16                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

Synonyms

Not Available

Molecular Formula

C₂₆H₃₄O₇

Average Mass

458.551

Monoisotopic Mass

458.230453435

IUPAC Name

methyl (1R,2S,5S,11S,12S,14R,16S)-16-hydroxy-2,6,6,11,14,16-hexamethyl-18-methylidene-8,15,17-trioxo-7-oxatetracyclo[12.3.1.0^{2,12}.0^{5,11}]octadec-9-ene-1-carboxylate

Traditional Name

methyl (1R,2S,5S,11S,12S,14R,16S)-16-hydroxy-2,6,6,11,14,16-hexamethyl-18-methylidene-8,15,17-trioxo-7-oxatetracyclo[12.3.1.0^{2,12}.0^{5,11}]octadec-9-ene-1-carboxylate

CAS Registry Number

Not Available

SMILES

[H][C@@]12C[C@]3(C)C(=C)[C@@](C(=O)OC)(C(=O)[C@@](C)(O)C3=O)[C@@]1(C)CC[C@@]1([H])[C@@]2(C)C=CC(=O)OC1(C)C

InChI Identifier

InChI=1S/C26H34O7/c1-14-23(5)13-16-22(4)11-10-17(27)33-21(2,3)15(22)9-12-24(16,6)26(14,20(30)32-8)19(29)25(7,31)18(23)28/h10-11,15-16,31H,1,9,12-13H2,2-8H3/t15-,16+,22-,23-,24+,25+,26+/m1/s1

InChI Key

SGTJQTPUMKGFFZ-RFMSQVAGSA-N

Chemical Taxonomy

Functional Ontology

Physical Properties

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
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum

Biological Properties

Human Proteins and Enzymes

Human Pathways

Metabolic Reactions

Health Effects and Bioactivity

Microbial Sources

Exposure Sources

Host Biospecimen and Location

External Links

References

Showing metabocard for preaustinoid A2 (MMDBc0056261)

MOL for #<Metabolite:0x00007f82f8a596f0>

3D MOL for #<Metabolite:0x00007f82f8a596f0>

3D SDF for #<Metabolite:0x00007f82f8a596f0>

3D-SDF for #<Metabolite:0x00007f82f8a596f0>

PDB for #<Metabolite:0x00007f82f8a596f0>

3D PDB for #<Metabolite:0x00007f82f8a596f0>

SMILES for #<Metabolite:0x00007f82f8a596f0>

INCHI for #<Metabolite:0x00007f82f8a596f0>

Structure for #<Metabolite:0x00007f82f8a596f0>

3D Structure for #<Metabolite:0x00007f82f8a596f0>