MiMeDB: Showing metabocard for Isoterreulactone A (MMDBc0013465)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 04:46:40 UTC

Update Date

2022-08-31 06:36:15 UTC

Metabolite ID

MMDBc0013465

Metabolite Identification

Common Name

Isoterreulactone A

Description

Isoterreulactone A belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Based on a literature review very few articles have been published on Isoterreulactone A.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152106462D          

 35 39  0  0  1  0            999 V2000
    0.6001    2.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3192    1.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3509    0.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1707    2.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1025    1.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8980    0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6616    1.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7116    0.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4752    1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8724   -0.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6096   -0.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3570    2.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5434    2.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0343    1.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1185    0.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3730    0.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0002    0.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9321    0.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5593    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2207    1.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1232   -0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4571   -0.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4299    1.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    0.6394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8820    1.5488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2548    1.2758    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5934    0.7759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5132   -0.7175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1685   -1.1332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0103    2.0637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8142   -0.0190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8139    1.0949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2707   -0.2239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957    1.6853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0737    0.6086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 16  6  2  0  0  0  0
 16  7  1  0  0  0  0
 17  8  2  0  0  0  0
 17  9  1  0  0  0  0
 18 15  1  0  0  0  0
 19 14  2  0  0  0  0
 19 16  1  0  0  0  0
 20 14  1  0  0  0  0
 20 18  2  0  0  0  0
 21 10  1  0  0  0  0
 22 18  1  0  0  0  0
 23  1  1  0  0  0  0
 23  2  1  0  0  0  0
 24  3  1  6  0  0  0
 24 11  1  0  0  0  0
 25  4  1  6  0  0  0
 25 12  1  0  0  0  0
 26 13  1  0  0  0  0
 26 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 15  1  0  0  0  0
 27 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 21  2  0  0  0  0
 29 22  2  0  0  0  0
 26 30  1  1  0  0  0
 27 31  1  1  0  0  0
 32  5  1  0  0  0  0
 32 17  1  0  0  0  0
 33 19  1  0  0  0  0
 33 22  1  0  0  0  0
 34 20  1  0  0  0  0
 34 25  1  0  0  0  0
 35 21  1  0  0  0  0
 35 23  1  0  0  0  0
M  END


  Mrv1652305152106462D          

 35 39  0  0  1  0            999 V2000
    0.6001    2.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3192    1.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3509    0.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1707    2.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1025    1.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8980    0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6616    1.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7116    0.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4752    1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8724   -0.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6096   -0.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3570    2.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5434    2.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0343    1.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1185    0.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3730    0.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0002    0.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9321    0.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5593    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2207    1.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1232   -0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4571   -0.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4299    1.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    0.6394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8820    1.5488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2548    1.2758    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5934    0.7759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5132   -0.7175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1685   -1.1332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0103    2.0637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8142   -0.0190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8139    1.0949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2707   -0.2239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957    1.6853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0737    0.6086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 16  6  2  0  0  0  0
 16  7  1  0  0  0  0
 17  8  2  0  0  0  0
 17  9  1  0  0  0  0
 18 15  1  0  0  0  0
 19 14  2  0  0  0  0
 19 16  1  0  0  0  0
 20 14  1  0  0  0  0
 20 18  2  0  0  0  0
 21 10  1  0  0  0  0
 22 18  1  0  0  0  0
 23  1  1  0  0  0  0
 23  2  1  0  0  0  0
 24  3  1  6  0  0  0
 24 11  1  0  0  0  0
 25  4  1  6  0  0  0
 25 12  1  0  0  0  0
 26 13  1  0  0  0  0
 26 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 15  1  0  0  0  0
 27 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 21  2  0  0  0  0
 29 22  2  0  0  0  0
 26 30  1  1  0  0  0
 27 31  1  1  0  0  0
 32  5  1  0  0  0  0
 32 17  1  0  0  0  0
 33 19  1  0  0  0  0
 33 22  1  0  0  0  0
 34 20  1  0  0  0  0
 34 25  1  0  0  0  0
 35 21  1  0  0  0  0
 35 23  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0013465

> <DATABASE_NAME>
MIME

> <SMILES>
COC1=CC=C(C=C1)C1=CC2=C(C[C@@]3(O)[C@@](C)(CC[C@]4(O)[C@]3(C)CCC(=O)OC4(C)C)O2)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C27H32O8/c1-23(2)26(30)13-12-25(4)27(31,24(26,3)11-10-21(28)35-23)15-18-20(34-25)14-19(33-22(18)29)16-6-8-17(32-5)9-7-16/h6-9,14,30-31H,10-13,15H2,1-5H3/t24-,25+,26+,27-/m0/s1

> <INCHI_KEY>
DSOGYBQXIUXXBY-YAOOYPAMSA-N

> <FORMULA>
C27H32O8

> <MOLECULAR_WEIGHT>
484.545

> <EXACT_MASS>
484.20971799

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
51.68639984933378

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,8S,11R)-1,8-dihydroxy-15-(4-methoxyphenyl)-2,7,7,11-tetramethyl-6,12,16-trioxatetracyclo[9.8.0.0^{2,8}.0^{13,18}]nonadeca-13(18),14-diene-5,17-dione

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
2.1271472093333355

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.60350929186908

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.900360420548722

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5602896385289338

> <JCHEM_POLAR_SURFACE_AREA>
111.52000000000001

> <JCHEM_REFRACTIVITY>
127.4136

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,8S,11R)-1,8-dihydroxy-15-(4-methoxyphenyl)-2,7,7,11-tetramethyl-6,12,16-trioxatetracyclo[9.8.0.0^{2,8}.0^{13,18}]nonadeca-13(18),14-diene-5,17-dione

> <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       1.120   3.863   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.596   3.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.388   0.082   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.919   4.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.991   3.487   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.876   0.092   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.435   2.722   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.395   0.346   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.954   2.977   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.628  -1.004   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.005  -0.313   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.400   4.079   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.881   3.824   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.397   2.213   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.821   0.260   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.896   1.280   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.934   1.789   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.340   0.515   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.377   1.025   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.879   1.958   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.230  -0.359   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.320  -0.673   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.802   2.356   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.322   1.194   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.380   2.891   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.342   2.381   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.841   1.448   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.958  -1.339   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       7.781  -2.115   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.886   3.852   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.253  -0.035   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      16.453   2.044   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       9.839  -0.418   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       6.899   3.146   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -0.138   1.136   0.000  0.00  0.00           O+0
CONECT    1   23                                                            
CONECT    2   23                                                            
CONECT    3   24                                                            
CONECT    4   25                                                            
CONECT    5   32                                                            
CONECT    6    8   16                                                       
CONECT    7    9   16                                                       
CONECT    8    6   17                                                       
CONECT    9    7   17                                                       
CONECT   10   11   21                                                       
CONECT   11   10   24                                                       
CONECT   12   13   25                                                       
CONECT   13   12   26                                                       
CONECT   14   19   20                                                       
CONECT   15   18   27                                                       
CONECT   16    6    7   19                                                  
CONECT   17    8    9   32                                                  
CONECT   18   15   20   22                                                  
CONECT   19   14   16   33                                                  
CONECT   20   14   18   34                                                  
CONECT   21   10   28   35                                                  
CONECT   22   18   29   33                                                  
CONECT   23    1    2   26   35                                             
CONECT   24    3   11   26   27                                             
CONECT   25    4   12   27   34                                             
CONECT   26   13   23   24   30                                             
CONECT   27   15   24   25   31                                             
CONECT   28   21                                                            
CONECT   29   22                                                            
CONECT   30   26                                                            
CONECT   31   27                                                            
CONECT   32    5   17                                                       
CONECT   33   19   22                                                       
CONECT   34   20   25                                                       
CONECT   35   21   23                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

Synonyms

Not Available

Molecular Formula

C₂₇H₃₂O₈

Average Mass

484.545

Monoisotopic Mass

484.20971799

IUPAC Name

(1S,2S,8S,11R)-1,8-dihydroxy-15-(4-methoxyphenyl)-2,7,7,11-tetramethyl-6,12,16-trioxatetracyclo[9.8.0.0^{2,8}.0^{13,18}]nonadeca-13(18),14-diene-5,17-dione

Traditional Name

(1S,2S,8S,11R)-1,8-dihydroxy-15-(4-methoxyphenyl)-2,7,7,11-tetramethyl-6,12,16-trioxatetracyclo[9.8.0.0^{2,8}.0^{13,18}]nonadeca-13(18),14-diene-5,17-dione

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)C1=CC2=C(C[C@@]3(O)[C@@](C)(CC[C@]4(O)[C@]3(C)CCC(=O)OC4(C)C)O2)C(=O)O1

InChI Identifier

InChI=1S/C27H32O8/c1-23(2)26(30)13-12-25(4)27(31,24(26,3)11-10-21(28)35-23)15-18-20(34-25)14-19(33-22(18)29)16-6-8-17(32-5)9-7-16/h6-9,14,30-31H,10-13,15H2,1-5H3/t24-,25+,26+,27-/m0/s1

InChI Key

DSOGYBQXIUXXBY-YAOOYPAMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenoxy compound
Anisole
Caprolactone
Methoxybenzene
Alkyl aryl ether
Oxepane
Pyranone
Monocyclic benzene moiety
Pyran
Cyclic alcohol
Heteroaromatic compound
Vinylogous ester
Tertiary alcohol
Carboxylic acid ester
Lactone
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Ether
Alcohol
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.027 g/L	ALOGPS
logP	2.8	ALOGPS
logP	2.13	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	12.9	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	111.52 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	127.41 m³·mol⁻¹	ChemAxon
Polarizability	51.69 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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_2_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

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

9515623

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11340681

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 Isoterreulactone A (MMDBc0013465)

MOL for #<Metabolite:0x0000559d036c5b38>

3D MOL for #<Metabolite:0x0000559d036c5b38>

3D SDF for #<Metabolite:0x0000559d036c5b38>

3D-SDF for #<Metabolite:0x0000559d036c5b38>

PDB for #<Metabolite:0x0000559d036c5b38>

3D PDB for #<Metabolite:0x0000559d036c5b38>

SMILES for #<Metabolite:0x0000559d036c5b38>

INCHI for #<Metabolite:0x0000559d036c5b38>

Structure for #<Metabolite:0x0000559d036c5b38>

3D Structure for #<Metabolite:0x0000559d036c5b38>