MiMeDB: Showing metabocard for 1,2-Diacyl-sn-glycerol (ditetradec-7-enoyl, n-C14:1) (MMDBc0031527)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:37:50 UTC

Update Date

2022-08-31 18:12:35 UTC

Metabolite ID

MMDBc0031527

Metabolite Identification

Common Name

1,2-Diacyl-sn-glycerol (ditetradec-7-enoyl, n-C14:1)

Description

1,2-diacyl-sn-glycerol (ditetradec-7-enoyl, n-c14:1) belongs to the class of Diacylglycerols. These are glycerides consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. (inferred from compound structure)

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 10101207432D          

 36 35  0  0  0  0            999 V2000
    4.8330    9.3510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0704    9.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9614   10.4833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4166    9.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6539    9.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0002    8.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5838    8.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1789    9.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8327    8.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7237    7.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3774    7.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1401    7.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2491    8.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0118    8.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1207    9.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4868    9.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2495    9.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3584    8.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1211    8.4074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9032   10.0430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6659    9.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7748    8.9107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3196   10.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0823    9.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7361   10.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4987   10.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6077    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9540    8.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0629    7.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8256    7.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4793    8.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2420    7.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8958    8.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6585    8.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3122    8.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END


  Mrv0541 10101207432D          

 36 35  0  0  0  0            999 V2000
    4.8330    9.3510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0704    9.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9614   10.4833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4166    9.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6539    9.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0002    8.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5838    8.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1789    9.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8327    8.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7237    7.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3774    7.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1401    7.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2491    8.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0118    8.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1207    9.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4868    9.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2495    9.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3584    8.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1211    8.4074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9032   10.0430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6659    9.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7748    8.9107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3196   10.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0823    9.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7361   10.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4987   10.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6077    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9540    8.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0629    7.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8256    7.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4793    8.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2420    7.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8958    8.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6585    8.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3122    8.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031527

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCC\C=C/CCCCCC(=O)OCC(CO)OC(=O)CCCCC\C=C/CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C31H56O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(33)35-28-29(27-32)36-31(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,29,32H,3-12,17-28H2,1-2H3/b15-13-,16-14-

> <INCHI_KEY>
BGFRYQUZVKRYLY-VMNXYWKNSA-N

> <FORMULA>
C31H56O5

> <MOLECULAR_WEIGHT>
508.7733

> <EXACT_MASS>
508.412774902

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
64.35078718164814

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-hydroxy-3-[(7Z)-tetradec-7-enoyloxy]propan-2-yl (7Z)-tetradec-7-enoate

> <ALOGPS_LOGP>
8.63

> <JCHEM_LOGP>
9.500975808666666

> <ALOGPS_LOGS>
-7.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010572554

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834772737755655

> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001

> <JCHEM_REFRACTIVITY>
151.5281

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.58e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-3-[(7Z)-tetradec-7-enoyloxy]propan-2-yl (7Z)-tetradec-7-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-OCT-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-OCT-12         0                                  
HETATM    1  O   UNK     0       9.022  17.455   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       7.598  18.042   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       7.395  19.569   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       6.378  17.103   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.954  17.690   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.734  16.751   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.310  17.338   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.090  16.398   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.334  16.986   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.554  16.046   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.351  14.520   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.571  13.580   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.995  14.167   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.198  15.694   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.622  16.281   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.825  17.808   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.242  18.395   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.666  17.808   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.869  16.281   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      13.293  15.694   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      12.886  18.747   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      14.310  18.160   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      14.513  16.633   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      15.530  19.099   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.954  18.512   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.174  19.451   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      19.598  18.864   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      19.801  17.338   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.581  16.398   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.784  14.872   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      20.208  14.285   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      21.428  15.224   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      22.852  14.637   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      24.072  15.576   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      25.496  14.989   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      26.716  15.929   0.000  0.00  0.00           C+0
CONECT    1    2   17                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17    1   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   70    0
END

Synonyms

Not Available

Molecular Formula

C₃₁H₅₆O₅

Average Mass

508.7733

Monoisotopic Mass

508.412774902

IUPAC Name

1-hydroxy-3-[(7Z)-tetradec-7-enoyloxy]propan-2-yl (7Z)-tetradec-7-enoate

Traditional Name

1-hydroxy-3-[(7Z)-tetradec-7-enoyloxy]propan-2-yl (7Z)-tetradec-7-enoate

CAS Registry Number

Not Available

SMILES

CCCCCC\C=C/CCCCCC(=O)OCC(CO)OC(=O)CCCCC\C=C/CCCCCC

InChI Identifier

InChI=1S/C31H56O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(33)35-28-29(27-32)36-31(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,29,32H,3-12,17-28H2,1-2H3/b15-13-,16-14-

InChI Key

BGFRYQUZVKRYLY-VMNXYWKNSA-N

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	2.6e-05 g/L	ALOGPS
logP	8.63	ALOGPS
logP	9.5	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Acidic)	14.58	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	151.53 m³·mol⁻¹	ChemAxon
Polarizability	64.35 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

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

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

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated 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
Bacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal	Unknown

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

Not Available

General References

Yurtsever D. (2007). Yurtsever D. (2007). Fatty acid methyl ester profiling of Enterococcus and Esherichia coli for microbial source tracking. M.sc. Thesis. Villanova University: U.S.A. M.sc. Thesis. Villanova University: U.S.A.

Showing metabocard for 1,2-Diacyl-sn-glycerol (ditetradec-7-enoyl, n-C14:1) (MMDBc0031527)

MOL for #<Metabolite:0x00007f1224257b18>

3D MOL for #<Metabolite:0x00007f1224257b18>

3D SDF for #<Metabolite:0x00007f1224257b18>

3D-SDF for #<Metabolite:0x00007f1224257b18>

PDB for #<Metabolite:0x00007f1224257b18>

3D PDB for #<Metabolite:0x00007f1224257b18>

SMILES for #<Metabolite:0x00007f1224257b18>

INCHI for #<Metabolite:0x00007f1224257b18>

Structure for #<Metabolite:0x00007f1224257b18>

3D Structure for #<Metabolite:0x00007f1224257b18>