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

Description

Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Dicarboxylic acids and derivatives

Direct Parent

Dicarboxylic acids and derivatives

Alternative Parents

Substituents

Dicarboxylic acid or derivatives
Acyloin
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Tertiary alcohol
Cyclic alcohol
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
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
logP	3.97	ChemAxon
pKa (Strongest Acidic)	11.48	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	106.97 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	120.68 m³·mol⁻¹	ChemAxon
Polarizability	48.16 Å³	ChemAxon
Number of Rings	4	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 (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

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

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

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	3

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

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

132274399

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for preaustinoid A2 (MMDBc0056261)

MOL for #<Metabolite:0x00005634c1c61fc8>

3D MOL for #<Metabolite:0x00005634c1c61fc8>

3D SDF for #<Metabolite:0x00005634c1c61fc8>

3D-SDF for #<Metabolite:0x00005634c1c61fc8>

PDB for #<Metabolite:0x00005634c1c61fc8>

3D PDB for #<Metabolite:0x00005634c1c61fc8>

SMILES for #<Metabolite:0x00005634c1c61fc8>

INCHI for #<Metabolite:0x00005634c1c61fc8>

Structure for #<Metabolite:0x00005634c1c61fc8>

3D Structure for #<Metabolite:0x00005634c1c61fc8>