MiMeDB: Showing metabocard for Cyclopropane phosphatidylglycerol (dihexadec-9,10-cyclo-anoyl, N-C16:0 cyclo) (MMDBc0031654)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:43:04 UTC

Update Date

2022-08-31 18:22:49 UTC

Metabolite ID

MMDBc0031654

Metabolite Identification

Common Name

Cyclopropane phosphatidylglycerol (dihexadec-9,10-cyclo-anoyl, N-C16:0 cyclo)

Description

Cyclopropane phosphatidylglycerol (dihexadec-9,10-cyclo-anoyl, n-c16:0 cyclo) belongs to the class of N-acyl Amines. These are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. (inferred from compound structure)

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 08141218172D          

 51 52  0  0  0  0            999 V2000
  -18.0908    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9934   11.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3763    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9934   10.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6618    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2789   10.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9474    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2789    9.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1211    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8329    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8355    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4066    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5474    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2329    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5644    8.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5500    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5960    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6921    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2619    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5184    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5644    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2645    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3105    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9776    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9763    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3914    8.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9303    4.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1678    4.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8342    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1198    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8039    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8499    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9789    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0249    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3428    4.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1198    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2632    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6908    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3428    3.3513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9303    5.4947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2632    8.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6908    6.7322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2303    5.4947    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.4053    4.6697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5487    7.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5803    5.4947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4053    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4053    7.9697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4053    5.4947    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 33 21  1  0  0  0  0
 33 27  1  0  0  0  0
 34 22  1  0  0  0  0
 34 28  1  0  0  0  0
 35 23  1  0  0  0  0
 35 27  1  0  0  0  0
 35 33  1  0  0  0  0
 36 24  1  0  0  0  0
 36 28  1  0  0  0  0
 36 34  1  0  0  0  0
 37 29  1  0  0  0  0
 37 30  1  0  0  0  0
 38 31  1  0  0  0  0
 38 32  1  0  0  0  0
 39 25  1  0  0  0  0
 40 26  1  0  0  0  0
 41 29  1  0  0  0  0
 42 37  1  0  0  0  0
 43 39  2  0  0  0  0
 44 40  2  0  0  0  0
 47 31  1  0  0  0  0
 47 39  1  0  0  0  0
 48 30  1  0  0  0  0
 49 32  1  0  0  0  0
 50 38  1  0  0  0  0
 50 40  1  0  0  0  0
 51 45  1  0  0  0  0
 51 46  2  0  0  0  0
 51 48  1  0  0  0  0
 51 49  1  0  0  0  0
M  CHG  1  45  -1
M  END


  Mrv0541 08141218172D          

 51 52  0  0  0  0            999 V2000
  -18.0908    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9934   11.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3763    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9934   10.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6618    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2789   10.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9474    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2789    9.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1211    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8329    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8355    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4066    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5474    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2329    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5644    8.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5500    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5960    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6921    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2619    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5184    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5644    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2645    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3105    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9776    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9763    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3914    8.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9303    4.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1678    4.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8342    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1198    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8039    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8499    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9789    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0249    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3428    4.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1198    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2632    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6908    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3428    3.3513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9303    5.4947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2632    8.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6908    6.7322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2303    5.4947    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.4053    4.6697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5487    7.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5803    5.4947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4053    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4053    7.9697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4053    5.4947    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 33 21  1  0  0  0  0
 33 27  1  0  0  0  0
 34 22  1  0  0  0  0
 34 28  1  0  0  0  0
 35 23  1  0  0  0  0
 35 27  1  0  0  0  0
 35 33  1  0  0  0  0
 36 24  1  0  0  0  0
 36 28  1  0  0  0  0
 36 34  1  0  0  0  0
 37 29  1  0  0  0  0
 37 30  1  0  0  0  0
 38 31  1  0  0  0  0
 38 32  1  0  0  0  0
 39 25  1  0  0  0  0
 40 26  1  0  0  0  0
 41 29  1  0  0  0  0
 42 37  1  0  0  0  0
 43 39  2  0  0  0  0
 44 40  2  0  0  0  0
 47 31  1  0  0  0  0
 47 39  1  0  0  0  0
 48 30  1  0  0  0  0
 49 32  1  0  0  0  0
 50 38  1  0  0  0  0
 50 40  1  0  0  0  0
 51 45  1  0  0  0  0
 51 46  2  0  0  0  0
 51 48  1  0  0  0  0
 51 49  1  0  0  0  0
M  CHG  1  45  -1
M  END
> <DATABASE_ID>
MMDBc0031654

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCC1CC1CCCCCCCC(=O)OCC(COP([O-])(=O)OCC(O)CO)OC(=O)CCCCCCCC1CC1CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C40H75O10P/c1-3-5-7-15-21-33-27-35(33)23-17-11-9-13-19-25-39(43)47-31-38(32-49-51(45,46)48-30-37(42)29-41)50-40(44)26-20-14-10-12-18-24-36-28-34(36)22-16-8-6-4-2/h33-38,41-42H,3-32H2,1-2H3,(H,45,46)/p-1

> <INCHI_KEY>
OBXHKDVMOWISFV-UHFFFAOYSA-M

> <FORMULA>
C40H74O10P

> <MOLECULAR_WEIGHT>
745.9833

> <EXACT_MASS>
745.5019601

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
89.74350137230317

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2,3-dihydroxypropyl phosphonato)oxy]-3-{[8-(2-hexylcyclopropyl)octanoyl]oxy}propan-2-yl 8-(2-hexylcyclopropyl)octanoate

> <ALOGPS_LOGP>
7.61

> <JCHEM_LOGP>
10.268538769333333

> <ALOGPS_LOGS>
-7.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.641245576372423

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737771908404

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483633

> <JCHEM_POLAR_SURFACE_AREA>
151.64999999999998

> <JCHEM_REFRACTIVITY>
199.57520000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.98e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2,3-dihydroxypropyl phosphonato)oxy]-3-{[8-(2-hexylcyclopropyl)octanoyl]oxy}propan-2-yl 8-(2-hexylcyclopropyl)octanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 14-AUG-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-AUG-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM   46  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   51  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5   15                                                       
CONECT    8    6   16                                                       
CONECT    9   11   13                                                       
CONECT   10   12   14                                                       
CONECT   11    9   17                                                       
CONECT   12   10   18                                                       
CONECT   13    9   19                                                       
CONECT   14   10   20                                                       
CONECT   15    7   21                                                       
CONECT   16    8   22                                                       
CONECT   17   11   23                                                       
CONECT   18   12   24                                                       
CONECT   19   13   25                                                       
CONECT   20   14   26                                                       
CONECT   21   15   33                                                       
CONECT   22   16   34                                                       
CONECT   23   17   35                                                       
CONECT   24   18   36                                                       
CONECT   25   19   39                                                       
CONECT   26   20   40                                                       
CONECT   27   33   35                                                       
CONECT   28   34   36                                                       
CONECT   29   37   41                                                       
CONECT   30   37   48                                                       
CONECT   31   38   47                                                       
CONECT   32   38   49                                                       
CONECT   33   21   27   35                                                  
CONECT   34   22   28   36                                                  
CONECT   35   23   27   33                                                  
CONECT   36   24   28   34                                                  
CONECT   37   29   30   42                                                  
CONECT   38   31   32   50                                                  
CONECT   39   25   43   47                                                  
CONECT   40   26   44   50                                                  
CONECT   41   29                                                            
CONECT   42   37                                                            
CONECT   43   39                                                            
CONECT   44   40                                                            
CONECT   45   51                                                            
CONECT   46   51                                                            
CONECT   47   31   39                                                       
CONECT   48   30   51                                                       
CONECT   49   32   51                                                       
CONECT   50   38   40                                                       
CONECT   51   45   46   48   49                                             
MASTER        0    0    0    0    0    0    0    0   51    0  104    0
END

Synonyms

Value	Source
1-[(2,3-Dihydroxypropyl phosphonato)oxy]-3-{[8-(2-hexylcyclopropyl)octanoyl]oxy}propan-2-yl 8-(2-hexylcyclopropyl)octanoic acid	Generator

Molecular Formula

C₄₀H₇₄O₁₀P

Average Mass

745.9833

Monoisotopic Mass

745.5019601

IUPAC Name

1-[(2,3-dihydroxypropyl phosphonato)oxy]-3-{[8-(2-hexylcyclopropyl)octanoyl]oxy}propan-2-yl 8-(2-hexylcyclopropyl)octanoate

Traditional Name

1-[(2,3-dihydroxypropyl phosphonato)oxy]-3-{[8-(2-hexylcyclopropyl)octanoyl]oxy}propan-2-yl 8-(2-hexylcyclopropyl)octanoate

CAS Registry Number

Not Available

SMILES

CCCCCCC1CC1CCCCCCCC(=O)OCC(COP([O-])(=O)OCC(O)CO)OC(=O)CCCCCCCC1CC1CCCCCC

InChI Identifier

InChI=1S/C40H75O10P/c1-3-5-7-15-21-33-27-35(33)23-17-11-9-13-19-25-39(43)47-31-38(32-49-51(45,46)48-30-37(42)29-41)50-40(44)26-20-14-10-12-18-24-36-28-34(36)22-16-8-6-4-2/h33-38,41-42H,3-32H2,1-2H3,(H,45,46)/p-1

InChI Key

OBXHKDVMOWISFV-UHFFFAOYSA-M

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phosphatidylglycerols. These are glycerophosphoglycerols in which two fatty acids are bonded to the 1-glycerol moiety through ester linkages. As is the case with diacylglycerols, phosphatidylglycerols can have many different combinations of fatty acids of varying lengths and saturation attached to the C-1 and C-2 positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoglycerols

Direct Parent

Phosphatidylglycerols

Alternative Parents

Substituents

1,2-diacylglycerophosphoglycerol
Dialkyl phosphate
Fatty acid ester
Fatty acyl
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Dicarboxylic acid or derivatives
Secondary alcohol
Carboxylic acid ester
1,2-diol
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Organic anion
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

a small molecule (CPD0-2202 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	6.0e-05 g/L	ALOGPS
logP	7.61	ALOGPS
logP	10.27	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Acidic)	1.89	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	151.65 Å²	ChemAxon
Rotatable Bond Count	38	ChemAxon
Refractivity	199.58 m³·mol⁻¹	ChemAxon
Polarizability	89.74 Å³	ChemAxon
Number of Rings	2	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	splash10-0002-6220000900-42065acc61c88a9b8a86	2015-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a70-9430000500-b19eb0afcfb4f39055e4	2015-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6r-9110000000-98323e416c803e75cbda	2015-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00kf-1190000800-bd5cafc430bd28d4cf55	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-1290000100-a7a959a46c1dc90d91e8	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0159-9370000000-505500f2cceca042b5cd	2015-09-15	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	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
Bacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

45479273

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Keseler IM, Collado-Vides J, Santos-Zavaleta A, Peralta-Gil M, Gama-Castro S, Muniz-Rascado L, Bonavides-Martinez C, Paley S, Krummenacker M, Altman T, Kaipa P, Spaulding A, Pacheco J, Latendresse M, Fulcher C, Sarker M, Shearer AG, Mackie A, Paulsen I, Gunsalus RP, Karp PD: EcoCyc: a comprehensive database of Escherichia coli biology. Nucleic Acids Res. 2011 Jan;39(Database issue):D583-90. doi: 10.1093/nar/gkq1143. Epub 2010 Nov 21. [PubMed:21097882 ]
Kanehisa M, Goto S, Sato Y, Furumichi M, Tanabe M: KEGG for integration and interpretation of large-scale molecular data sets. Nucleic Acids Res. 2012 Jan;40(Database issue):D109-14. doi: 10.1093/nar/gkr988. Epub 2011 Nov 10. [PubMed:22080510 ]

Showing metabocard for Cyclopropane phosphatidylglycerol (dihexadec-9,10-cyclo-anoyl, N-C16:0 cyclo) (MMDBc0031654)

MOL for #<Metabolite:0x00007f46c874c780>

3D MOL for #<Metabolite:0x00007f46c874c780>

3D SDF for #<Metabolite:0x00007f46c874c780>

3D-SDF for #<Metabolite:0x00007f46c874c780>

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3D PDB for #<Metabolite:0x00007f46c874c780>

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Structure for #<Metabolite:0x00007f46c874c780>

3D Structure for #<Metabolite:0x00007f46c874c780>