MiMeDB: Showing metabocard for 1,2-di-(9Z)-octadecenoyl-3-(9Z,12Z)-octadecadienoyl-sn-glycerol (MMDBc0054131)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-05 22:54:34 UTC

Update Date

2022-09-01 02:27:27 UTC

MiMeDB ID

MMDBc0054131

Metabolite Identification

Common Name

1,2-di-(9Z)-octadecenoyl-3-(9Z,12Z)-octadecadienoyl-sn-glycerol

Description

Structure

MOL SDF PDB SMILES InChI


  Mrv1652303302020562D          

 63 62  0  0  1  0            999 V2000
   17.8946   -8.3106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4655   -9.9604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 62 63  1  0  0  0  0
M  END


  Mrv1652303302020562D          

 63 62  0  0  1  0            999 V2000
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   16.4655   -9.9604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1800  -11.1980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   25.0391   -8.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
MMDBc0054131

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C57H102O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16,19,25-30,54H,4-15,17-18,20-24,31-53H2,1-3H3/b19-16-,28-25-,29-26-,30-27-/t54-/m0/s1

> <INCHI_KEY>
JTMWOTXEVWLTTO-YKZMILTLSA-N

> <FORMULA>
C57H102O6

> <MOLECULAR_WEIGHT>
883.4162

> <EXACT_MASS>
882.767640996

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
165

> <JCHEM_AVERAGE_POLARIZABILITY>
115.66653994608873

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl (9Z,12Z)-octadeca-9,12-dienoate

> <ALOGPS_LOGP>
10.78

> <JCHEM_LOGP>
20.143873047666673

> <ALOGPS_LOGS>
-8.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.5658679853667286

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
273.3627

> <JCHEM_ROTATABLE_BOND_COUNT>
52

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.42e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl (9Z,12Z)-octadeca-9,12-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 30-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-MAR-20         0                                  
HETATM    1  O   UNK     0      33.403 -15.513   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      30.736 -18.593   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      29.402 -16.283   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      34.737 -17.823   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      32.069 -20.903   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      28.069 -13.973   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      40.071 -16.283   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      41.405 -15.513   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      28.069 -24.753   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      38.738 -15.513   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.735 -25.523   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      48.073 -11.663   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      49.407 -10.893   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      42.739 -16.283   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.733 -30.143   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.066 -29.373   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      28.069 -23.213   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      26.735 -27.063   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      48.073 -13.203   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      49.407  -9.353   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.399 -29.373   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.400 -30.143   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      37.404 -16.283   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      29.402 -22.443   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      44.072 -15.513   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      25.401 -27.833   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      46.740 -13.973   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      50.741  -8.583   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.065 -30.143   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      22.734 -29.373   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      22.734 -15.513   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      24.067 -16.283   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      36.070 -15.513   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      21.400 -16.283   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      29.402 -20.903   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      25.401 -15.513   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      45.406 -16.283   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      46.740 -15.513   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      50.741  -7.043   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      20.066 -15.513   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.732 -29.373   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      25.401 -29.373   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      24.067 -30.143   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      32.069 -16.283   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      26.735 -16.283   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      34.737 -16.283   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      18.733 -16.283   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      32.069 -17.823   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      30.736 -15.513   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      30.736 -20.133   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      52.074  -6.273   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      13.398 -30.143   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      28.069 -15.513   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      17.399 -15.513   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      16.065 -16.283   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      16.065 -17.823   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      16.065 -22.443   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      16.065 -20.903   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      14.732 -18.593   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      17.399 -23.213   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      14.732 -20.133   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      17.399 -24.753   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      16.065 -25.523   0.000  0.00  0.00           C+0
CONECT    1   44   46                                                       
CONECT    2   48   50                                                       
CONECT    3   49   53                                                       
CONECT    4   46                                                            
CONECT    5   50                                                            
CONECT    6   53                                                            
CONECT    7    8   10                                                       
CONECT    8    7   14                                                       
CONECT    9   11   17                                                       
CONECT   10    7   23                                                       
CONECT   11    9   18                                                       
CONECT   12   13   19                                                       
CONECT   13   12   20                                                       
CONECT   14    8   25                                                       
CONECT   15   16   21                                                       
CONECT   16   15   22                                                       
CONECT   17    9   24                                                       
CONECT   18   11   26                                                       
CONECT   19   12   27                                                       
CONECT   20   13   28                                                       
CONECT   21   15   29                                                       
CONECT   22   16   30                                                       
CONECT   23   10   33                                                       
CONECT   24   17   35                                                       
CONECT   25   14   37                                                       
CONECT   26   18   42                                                       
CONECT   27   19   38                                                       
CONECT   28   20   39                                                       
CONECT   29   21   41                                                       
CONECT   30   22   43                                                       
CONECT   31   32   34                                                       
CONECT   32   31   36                                                       
CONECT   33   23   46                                                       
CONECT   34   31   40                                                       
CONECT   35   24   50                                                       
CONECT   36   32   45                                                       
CONECT   37   25   38                                                       
CONECT   38   27   37                                                       
CONECT   39   28   51                                                       
CONECT   40   34   47                                                       
CONECT   41   29   52                                                       
CONECT   42   26   43                                                       
CONECT   43   30   42                                                       
CONECT   44    1   48   49                                                  
CONECT   45   36   53                                                       
CONECT   46    1    4   33                                                  
CONECT   47   40   54                                                       
CONECT   48    2   44                                                       
CONECT   49    3   44                                                       
CONECT   50    2    5   35                                                  
CONECT   51   39                                                            
CONECT   52   41                                                            
CONECT   53    3    6   45                                                  
CONECT   54   47   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   59                                                       
CONECT   57   58   60                                                       
CONECT   58   57   61                                                       
CONECT   59   56   61                                                       
CONECT   60   57   62                                                       
CONECT   61   58   59                                                       
CONECT   62   60   63                                                       
CONECT   63   62                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  124    0
END

Synonyms

Not Available

Chemical Formula

C₅₇H₁₀₂O₆

Average Molecular Weight

883.4162

Monoisotopic Molecular Weight

882.767640996

IUPAC Name

(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl (9Z,12Z)-octadeca-9,12-dienoate

Traditional Name

(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl (9Z,12Z)-octadeca-9,12-dienoate

CAS Registry Number

Not Available

SMILES

CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

InChI Identifier

InChI=1S/C57H102O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16,19,25-30,54H,4-15,17-18,20-24,31-53H2,1-3H3/b19-16-,28-25-,29-26-,30-27-/t54-/m0/s1

InChI Key

JTMWOTXEVWLTTO-YKZMILTLSA-N

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	6.4e-06 g/L	ALOGPS
logP	10.78	ALOGPS
logP	20.14	ChemAxon
logS	-8.1	ALOGPS
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.9 Å²	ChemAxon
Rotatable Bond Count	52	ChemAxon
Refractivity	273.36 m³·mol⁻¹	ChemAxon
Polarizability	115.67 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2020-06-30	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2020-06-30	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2020-06-30	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2020-06-30	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2020-06-30	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2020-06-30	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

Proteins

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Data Source	Reference

Microbial Sources

Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Fungi	Ascomycota	1

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

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 1,2-di-(9Z)-octadecenoyl-3-(9Z,12Z)-octadecadienoyl-sn-glycerol (MMDBc0054131)

MOL for #<Metabolite:0x000055b7691da260>

3D MOL for #<Metabolite:0x000055b7691da260>

3D SDF for #<Metabolite:0x000055b7691da260>

3D-SDF for #<Metabolite:0x000055b7691da260>

PDB for #<Metabolite:0x000055b7691da260>

3D PDB for #<Metabolite:0x000055b7691da260>

SMILES for #<Metabolite:0x000055b7691da260>

INCHI for #<Metabolite:0x000055b7691da260>

Structure for #<Metabolite:0x000055b7691da260>

3D Structure for #<Metabolite:0x000055b7691da260>