MiMeDB: Showing metabocard for Butyrolactone I 4''-sulfate (MMDBc0004421)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 22:24:22 UTC

Update Date

2022-08-31 06:22:25 UTC

Metabolite ID

MMDBc0004421

Metabolite Identification

Common Name

Butyrolactone I 4''-sulfate

Description

butyrolactone I 4''-sulfate belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. Based on a literature review very few articles have been published on butyrolactone I 4''-sulfate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152100242D          

 35 37  0  0  1  0            999 V2000
   -4.5080    5.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2109    6.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2333    3.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1490    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    4.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8940    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7429    1.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3014    2.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5275    1.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0860    3.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7280    5.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8321    3.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7702    2.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9559    5.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0251    3.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1298    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0871    4.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6991    2.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5350    5.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8743    2.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4837    2.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248    0.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197    0.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1292    3.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6248    6.1028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8510    7.2069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6859    7.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6812    2.7317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7900    6.0418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2379    6.6549    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  5  2  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  4  2  0  0  0  0
 15  5  1  0  0  0  0
 15 12  2  0  0  0  0
 15 13  1  0  0  0  0
 16  7  2  0  0  0  0
 16  8  1  0  0  0  0
 17  6  1  0  0  0  0
 17 12  1  0  0  0  0
 18  9  2  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 19 17  2  0  0  0  0
 20 16  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 24 13  1  6  0  0  0
 24 20  1  0  0  0  0
 24 23  1  1  0  0  0
 25 18  1  0  0  0  0
 26 21  1  0  0  0  0
 27 22  2  0  0  0  0
 28 23  2  0  0  0  0
 32  3  1  0  0  0  0
 32 23  1  0  0  0  0
 33 22  1  0  0  0  0
 33 24  1  0  0  0  0
 34 19  1  0  0  0  0
 35 29  1  0  0  0  0
 35 30  2  0  0  0  0
 35 31  2  0  0  0  0
 35 34  1  0  0  0  0
M  END


  Mrv1652305152100242D          

 35 37  0  0  1  0            999 V2000
   -4.5080    5.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2109    6.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2333    3.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1490    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    4.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8940    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7429    1.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3014    2.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5275    1.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0860    3.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7280    5.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8321    3.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7702    2.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9559    5.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0251    3.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1298    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0871    4.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6991    2.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5350    5.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8743    2.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4837    2.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248    0.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197    0.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1292    3.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6248    6.1028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8510    7.2069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6859    7.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6812    2.7317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7900    6.0418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2379    6.6549    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  5  2  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  4  2  0  0  0  0
 15  5  1  0  0  0  0
 15 12  2  0  0  0  0
 15 13  1  0  0  0  0
 16  7  2  0  0  0  0
 16  8  1  0  0  0  0
 17  6  1  0  0  0  0
 17 12  1  0  0  0  0
 18  9  2  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 19 17  2  0  0  0  0
 20 16  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 24 13  1  6  0  0  0
 24 20  1  0  0  0  0
 24 23  1  1  0  0  0
 25 18  1  0  0  0  0
 26 21  1  0  0  0  0
 27 22  2  0  0  0  0
 28 23  2  0  0  0  0
 32  3  1  0  0  0  0
 32 23  1  0  0  0  0
 33 22  1  0  0  0  0
 33 24  1  0  0  0  0
 34 19  1  0  0  0  0
 35 29  1  0  0  0  0
 35 30  2  0  0  0  0
 35 31  2  0  0  0  0
 35 34  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0004421

> <DATABASE_NAME>
MIME

> <SMILES>
COC(=O)[C@]1(CC2=CC(CC=C(C)C)=C(OS(O)(=O)=O)C=C2)OC(=O)C(O)=C1C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H24O10S/c1-14(2)4-6-17-12-15(5-11-19(17)34-35(29,30)31)13-24(23(28)32-3)20(21(26)22(27)33-24)16-7-9-18(25)10-8-16/h4-5,7-12,25-26H,6,13H2,1-3H3,(H,29,30,31)/t24-/m1/s1

> <INCHI_KEY>
NWSMSBOLLCRCSY-XMMPIXPASA-N

> <FORMULA>
C24H24O10S

> <MOLECULAR_WEIGHT>
504.51

> <EXACT_MASS>
504.109018147

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
47.87744785768696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4-{[(2R)-4-hydroxy-3-(4-hydroxyphenyl)-2-(methoxycarbonyl)-5-oxo-2,5-dihydrofuran-2-yl]methyl}-2-(3-methylbut-2-en-1-yl)phenyl)oxidanesulfonic acid

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
4.104905400333333

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.40706911015233

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8423326248713243

> <JCHEM_PKA_STRONGEST_BASIC>
-3.393971722017983

> <JCHEM_POLAR_SURFACE_AREA>
156.65999999999997

> <JCHEM_REFRACTIVITY>
125.71949999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4-{[(2R)-4-hydroxy-3-(4-hydroxyphenyl)-2-(methoxycarbonyl)-5-oxofuran-2-yl]methyl}-2-(3-methylbut-2-en-1-yl)phenyl)oxidanesulfonic acid

> <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      -8.415   9.629   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.860  12.239   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.035   6.244   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.878  10.454   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.883   8.029   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.402   8.989   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.387   2.815   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.563   5.352   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.851   3.291   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.027   5.828   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.359   9.493   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.420   7.204   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.438   5.419   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.384  10.774   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.914   6.884   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.242   3.846   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.896   8.669   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.172   4.797   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.865   9.813   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.222   3.370   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.698   1.905   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.238   1.905   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.499   5.419   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.468   4.275   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.636   5.273   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -0.793   0.659   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -4.143   0.659   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -3.975   6.884   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -1.166  11.392   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -3.455  13.453   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -1.280  13.567   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -5.005   5.099   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -3.714   3.370   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -3.341  11.278   0.000  0.00  0.00           O+0
HETATM   35  S   UNK     0      -2.311  12.422   0.000  0.00  0.00           S+0
CONECT    1   14                                                            
CONECT    2   14                                                            
CONECT    3   32                                                            
CONECT    4    6   14                                                       
CONECT    5   11   15                                                       
CONECT    6    4   17                                                       
CONECT    7    9   16                                                       
CONECT    8   10   16                                                       
CONECT    9    7   18                                                       
CONECT   10    8   18                                                       
CONECT   11    5   19                                                       
CONECT   12   15   17                                                       
CONECT   13   15   24                                                       
CONECT   14    1    2    4                                                  
CONECT   15    5   12   13                                                  
CONECT   16    7    8   20                                                  
CONECT   17    6   12   19                                                  
CONECT   18    9   10   25                                                  
CONECT   19   11   17   34                                                  
CONECT   20   16   21   24                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   27   33                                                  
CONECT   23   24   28   32                                                  
CONECT   24   13   20   23   33                                             
CONECT   25   18                                                            
CONECT   26   21                                                            
CONECT   27   22                                                            
CONECT   28   23                                                            
CONECT   29   35                                                            
CONECT   30   35                                                            
CONECT   31   35                                                            
CONECT   32    3   23                                                       
CONECT   33   22   24                                                       
CONECT   34   19   35                                                       
CONECT   35   29   30   31   34                                             
MASTER        0    0    0    0    0    0    0    0   35    0   74    0
END

Synonyms

Value	Source
Butyrolactone I 4''-sulfuric acid	Generator
Butyrolactone I 4''-sulphate	Generator
Butyrolactone I 4''-sulphuric acid	Generator

Molecular Formula

C₂₄H₂₄O₁₀S

Average Mass

504.51

Monoisotopic Mass

504.109018147

IUPAC Name

(4-{[(2R)-4-hydroxy-3-(4-hydroxyphenyl)-2-(methoxycarbonyl)-5-oxo-2,5-dihydrofuran-2-yl]methyl}-2-(3-methylbut-2-en-1-yl)phenyl)oxidanesulfonic acid

Traditional Name

(4-{[(2R)-4-hydroxy-3-(4-hydroxyphenyl)-2-(methoxycarbonyl)-5-oxofuran-2-yl]methyl}-2-(3-methylbut-2-en-1-yl)phenyl)oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

COC(=O)[C@]1(CC2=CC(CC=C(C)C)=C(OS(O)(=O)=O)C=C2)OC(=O)C(O)=C1C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C24H24O10S/c1-14(2)4-6-17-12-15(5-11-19(17)34-35(29,30)31)13-24(23(28)32-3)20(21(26)22(27)33-24)16-7-9-18(25)10-8-16/h4-5,7-12,25-26H,6,13H2,1-3H3,(H,29,30,31)/t24-/m1/s1

InChI Key

NWSMSBOLLCRCSY-XMMPIXPASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfuric acids and derivatives

Sub Class

Arylsulfates

Direct Parent

Phenylsulfates

Alternative Parents

Substituents

Phenylsulfate
Phenoxy compound
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Monocyclic benzene moiety
2-furanone
Dicarboxylic acid or derivatives
Fatty acyl
Benzenoid
Sulfuric acid monoester
Sulfuric acid ester
Sulfate-ester
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Lactone
Carboxylic acid ester
Oxacycle
Enol
Carboxylic acid derivative
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.012 g/L	ALOGPS
logP	1	ALOGPS
logP	4.1	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	-1.8	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	156.66 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	125.72 m³·mol⁻¹	ChemAxon
Polarizability	47.88 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 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)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	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	2	Human sputum; Human feces; Human	Metabolic reconstruction

Exposure Sources

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

C00038668

Chemspider ID

23340821

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24861909

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 Butyrolactone I 4''-sulfate (MMDBc0004421)

MOL for #<Metabolite:0x00007fdb4990f688>

3D MOL for #<Metabolite:0x00007fdb4990f688>

3D SDF for #<Metabolite:0x00007fdb4990f688>

3D-SDF for #<Metabolite:0x00007fdb4990f688>

PDB for #<Metabolite:0x00007fdb4990f688>

3D PDB for #<Metabolite:0x00007fdb4990f688>

SMILES for #<Metabolite:0x00007fdb4990f688>

INCHI for #<Metabolite:0x00007fdb4990f688>

Structure for #<Metabolite:0x00007fdb4990f688>

3D Structure for #<Metabolite:0x00007fdb4990f688>