MiMeDB: Showing metabocard for 3',4'-Epoxymonoanhydrobacterioruberin (MMDBc0013159)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 04:31:07 UTC

Update Date

2022-08-31 06:35:37 UTC

Metabolite ID

MMDBc0013159

Metabolite Identification

Common Name

3',4'-Epoxymonoanhydrobacterioruberin

Description

3',4'-Epoxymonoanhydrobacterioruberin belongs to the class of organic compounds known as sesquaterpenoids. These are terpenoids with at least 7 consecutive isoprene units. 3',4'-Epoxymonoanhydrobacterioruberin is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152106312D          

 76 76  0  0  1  0            999 V2000
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M  END


  Mrv1652305152106312D          

 76 76  0  0  1  0            999 V2000
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 42 28  2  0  0  0  0
 42 32  1  0  0  0  0
 43  8  1  0  0  0  0
 43 30  2  0  0  0  0
 44 33  1  6  0  0  0
 44 35  1  0  0  0  0
 45 34  1  0  0  0  0
 46 43  1  0  0  0  0
 47 45  1  0  0  0  0
 47 46  1  0  0  0  0
 48  9  1  0  0  0  0
 48 10  1  0  0  0  0
 48 36  1  0  0  0  0
 49 11  1  0  0  0  0
 49 12  1  0  0  0  0
 49 44  1  0  0  0  0
 50 13  1  0  0  0  0
 50 14  1  0  0  0  0
 50 45  1  0  0  0  0
 51 48  1  0  0  0  0
 52 49  1  0  0  0  0
 53 50  1  0  0  0  0
 54 46  1  0  0  0  0
 54 47  1  0  0  0  0
 55 15  1  0  0  0  0
 56 16  1  0  0  0  0
 57 17  1  0  0  0  0
 58 18  1  0  0  0  0
 59 19  1  0  0  0  0
 60 20  1  0  0  0  0
 61 21  1  0  0  0  0
 62 22  1  0  0  0  0
 63 23  1  0  0  0  0
 64 24  1  0  0  0  0
 65 25  1  0  0  0  0
 66 26  1  0  0  0  0
 67 27  1  0  0  0  0
 68 28  1  0  0  0  0
 69 29  1  0  0  0  0
 70 30  1  0  0  0  0
 71 32  1  0  0  0  0
 72 33  1  0  0  0  0
 44 73  1  1  0  0  0
 74 45  1  0  0  0  0
 75 46  1  0  0  0  0
 76 47  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0013159

> <DATABASE_NAME>
MIME

> <SMILES>
[H]/C(=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)C1([H])OC1([H])C([H])(CC=C(C)C)C(C)(C)O)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])[C@]([H])(CCC(C)(C)O)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C50H74O4/c1-37(2)31-34-45(50(13,14)53)47-46(54-47)43(8)30-20-29-41(6)26-18-24-39(4)22-16-15-21-38(3)23-17-25-40(5)27-19-28-42(7)32-33-44(49(11,12)52)35-36-48(9,10)51/h15-33,44-47,51-53H,34-36H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,29-20+,33-32+,38-21+,39-22+,40-25+,41-26+,42-28+,43-30+/t44-,45?,46?,47?/m1/s1

> <INCHI_KEY>
HKXMBXXNJAICIG-TVOYLSQCSA-N

> <FORMULA>
C50H74O4

> <MOLECULAR_WEIGHT>
739.138

> <EXACT_MASS>
738.558710863

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
96.19186720445573

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E)-24-[3-(2-hydroxy-2,6-dimethylhept-5-en-3-yl)oxiran-2-yl]-3,7,11,16,20-pentamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-1-yl]-2,6-dimethylheptane-2,6-diol

> <ALOGPS_LOGP>
8.58

> <JCHEM_LOGP>
10.431087049666669

> <ALOGPS_LOGS>
-6.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.518142973357126

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.971711733947586

> <JCHEM_PKA_STRONGEST_BASIC>
-0.756050777557424

> <JCHEM_POLAR_SURFACE_AREA>
73.22

> <JCHEM_REFRACTIVITY>
248.49540000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.87e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E)-24-[3-(2-hydroxy-2,6-dimethylhept-5-en-3-yl)oxiran-2-yl]-3,7,11,16,20-pentamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-1-yl]-2,6-dimethylheptane-2,6-diol

> <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      -3.556   5.509   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.223   7.819   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.550 -14.305   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.550  -6.605   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.218 -18.925   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.883  -1.985   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.885 -23.545   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.882   0.325   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.221 -24.315   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.117 -23.751   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.886 -28.935   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.426 -27.395   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.112   4.739   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.548   2.635   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.550 -11.225   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.550  -9.685   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.218 -15.845   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.883  -5.065   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.885 -20.465   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.882  -2.755   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.884 -11.995   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.217  -8.915   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.218 -14.305   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.883  -6.605   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.551 -16.615   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.549  -4.295   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.885 -18.925   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.219 -21.235   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.216  -1.985   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.548  -1.985   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.889   5.509   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.552 -23.545   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.552 -25.085   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.889   3.969   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      21.220 -25.085   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      22.553 -25.855   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.223   6.279   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.884 -13.535   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.217  -7.375   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.551 -18.155   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.549  -2.755   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      17.219 -22.775   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.548  -0.445   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      19.886 -25.855   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.445   3.199   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.215   0.325   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.445   1.659   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      23.887 -25.085   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      19.886 -27.395   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.778   3.969   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      24.657 -26.418   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      18.346 -27.395   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       1.008   5.303   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -0.325   0.325   0.000  0.00  0.00           O+0
HETATM   55  H   UNK     0       9.217 -11.995   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0      11.884  -8.915   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0      11.884 -16.615   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0       9.217  -4.295   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0      14.551 -21.235   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.882  -4.295   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0      13.218 -11.225   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0       7.883  -9.685   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0      14.551 -13.535   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.549  -7.375   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0      15.885 -15.845   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.216  -5.065   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0      17.219 -18.155   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0      18.552 -20.465   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.216  -0.445   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.215  -2.755   0.000  0.00  0.00           H+0
HETATM   71  H   UNK     0      19.886 -22.775   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0      17.219 -25.855   0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0      19.886 -24.315   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.889   2.429   0.000  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.304   1.414   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.932   2.058   0.000  0.00  0.00           H+0
CONECT    1   37                                                            
CONECT    2   37                                                            
CONECT    3   38                                                            
CONECT    4   39                                                            
CONECT    5   40                                                            
CONECT    6   41                                                            
CONECT    7   42                                                            
CONECT    8   43                                                            
CONECT    9   48                                                            
CONECT   10   48                                                            
CONECT   11   49                                                            
CONECT   12   49                                                            
CONECT   13   50                                                            
CONECT   14   50                                                            
CONECT   15   16   21   55                                                  
CONECT   16   15   22   56                                                  
CONECT   17   23   25   57                                                  
CONECT   18   24   26   58                                                  
CONECT   19   27   28   59                                                  
CONECT   20   29   30   60                                                  
CONECT   21   15   38   61                                                  
CONECT   22   16   39   62                                                  
CONECT   23   17   38   63                                                  
CONECT   24   18   39   64                                                  
CONECT   25   17   40   65                                                  
CONECT   26   18   41   66                                                  
CONECT   27   19   40   67                                                  
CONECT   28   19   42   68                                                  
CONECT   29   20   41   69                                                  
CONECT   30   20   43   70                                                  
CONECT   31   34   37                                                       
CONECT   32   33   42   71                                                  
CONECT   33   32   44   72                                                  
CONECT   34   31   45                                                       
CONECT   35   36   44                                                       
CONECT   36   35   48                                                       
CONECT   37    1    2   31                                                  
CONECT   38    3   21   23                                                  
CONECT   39    4   22   24                                                  
CONECT   40    5   25   27                                                  
CONECT   41    6   26   29                                                  
CONECT   42    7   28   32                                                  
CONECT   43    8   30   46                                                  
CONECT   44   33   35   49   73                                             
CONECT   45   34   47   50   74                                             
CONECT   46   43   47   54   75                                             
CONECT   47   45   46   54   76                                             
CONECT   48    9   10   36   51                                             
CONECT   49   11   12   44   52                                             
CONECT   50   13   14   45   53                                             
CONECT   51   48                                                            
CONECT   52   49                                                            
CONECT   53   50                                                            
CONECT   54   46   47                                                       
CONECT   55   15                                                            
CONECT   56   16                                                            
CONECT   57   17                                                            
CONECT   58   18                                                            
CONECT   59   19                                                            
CONECT   60   20                                                            
CONECT   61   21                                                            
CONECT   62   22                                                            
CONECT   63   23                                                            
CONECT   64   24                                                            
CONECT   65   25                                                            
CONECT   66   26                                                            
CONECT   67   27                                                            
CONECT   68   28                                                            
CONECT   69   29                                                            
CONECT   70   30                                                            
CONECT   71   32                                                            
CONECT   72   33                                                            
CONECT   73   44                                                            
CONECT   74   45                                                            
CONECT   75   46                                                            
CONECT   76   47                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  152    0
END

Synonyms

Not Available

Molecular Formula

C₅₀H₇₄O₄

Average Mass

739.138

Monoisotopic Mass

738.558710863

IUPAC Name

(3S)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E)-24-[3-(2-hydroxy-2,6-dimethylhept-5-en-3-yl)oxiran-2-yl]-3,7,11,16,20-pentamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-1-yl]-2,6-dimethylheptane-2,6-diol

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]/C(=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)C1([H])OC1([H])C([H])(CC=C(C)C)C(C)(C)O)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])[C@]([H])(CCC(C)(C)O)C(C)(C)O

InChI Identifier

InChI=1S/C50H74O4/c1-37(2)31-34-45(50(13,14)53)47-46(54-47)43(8)30-20-29-41(6)26-18-24-39(4)22-16-15-21-38(3)23-17-25-40(5)27-19-28-42(7)32-33-44(49(11,12)52)35-36-48(9,10)51/h15-33,44-47,51-53H,34-36H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,29-20+,33-32+,38-21+,39-22+,40-25+,41-26+,42-28+,43-30+/t44-,45?,46?,47?/m1/s1

InChI Key

HKXMBXXNJAICIG-TVOYLSQCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquaterpenoids. These are terpenoids with at least 7 consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquaterpenoids

Direct Parent

Sesquaterpenoids

Alternative Parents

Substituents

Sesquaterpenoid
Tertiary alcohol
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00039 g/L	ALOGPS
logP	8.58	ALOGPS
logP	10.43	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	14.97	ChemAxon
pKa (Strongest Basic)	-0.76	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	73.22 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	248.5 m³·mol⁻¹	ChemAxon
Polarizability	96.19 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	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

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
Archaea	Euryarchaeota	2		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

78443785

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586656

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 3',4'-Epoxymonoanhydrobacterioruberin (MMDBc0013159)

MOL for #<Metabolite:0x00007fed17d23938>

3D MOL for #<Metabolite:0x00007fed17d23938>

3D SDF for #<Metabolite:0x00007fed17d23938>

3D-SDF for #<Metabolite:0x00007fed17d23938>

PDB for #<Metabolite:0x00007fed17d23938>

3D PDB for #<Metabolite:0x00007fed17d23938>

SMILES for #<Metabolite:0x00007fed17d23938>

INCHI for #<Metabolite:0x00007fed17d23938>

Structure for #<Metabolite:0x00007fed17d23938>

3D Structure for #<Metabolite:0x00007fed17d23938>