MiMeDB: Showing metabocard for Cyclopropane phosphatidylglycerol (dioctadec-11,12-cyclo-anoyl, N-C18:0 cyclo) (MMDBc0031655)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:43:06 UTC

Update Date

2022-08-31 18:22:50 UTC

Metabolite ID

MMDBc0031655

Metabolite Identification

Common Name

Cyclopropane phosphatidylglycerol (dioctadec-11,12-cyclo-anoyl, N-C18:0 cyclo)

Description

Cyclopropane phosphatidylglycerol (dioctadec-11,12-cyclo-anoyl, n-c18:0 cyclo) belongs to the class of Phosphatidylglycerols. These are glycerophosphoglycerols in which two saturated fatty acids are bonded to the 1-glycerol moiety through ester linkages. (inferred from compound structure)

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 08141218182D          

 55 56  0  0  0  0            999 V2000
  -20.5658    9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3762   12.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.8513    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3762   11.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.1368    9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6618   11.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4224    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6618   10.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8816    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1645    9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5961    9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4501    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1671    9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8790    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3105    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2644    9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4526    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5935    9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7079    9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9473   10.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0250    9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9789    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7382    9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3079    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9934    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9473    9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7395    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6934    9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0237    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0224    9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8664   10.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8203    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9763    5.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2138    6.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8803    9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1658    8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2789    9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2328    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4539    9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4078    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3888    6.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1658    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3092    9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7369    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3888    4.7802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9763    6.9237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3092   10.2237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7369    8.1612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2763    6.9237    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.4513    6.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5948    8.9862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6263    6.9237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4513    7.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4513    9.3987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4513    6.9237    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 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19  7  1  0  0  0  0
 20  8  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
 27 21  1  0  0  0  0
 28 22  1  0  0  0  0
 29 23  1  0  0  0  0
 30 24  1  0  0  0  0
 37 25  1  0  0  0  0
 37 31  1  0  0  0  0
 38 26  1  0  0  0  0
 38 32  1  0  0  0  0
 39 27  1  0  0  0  0
 39 31  1  0  0  0  0
 39 37  1  0  0  0  0
 40 28  1  0  0  0  0
 40 32  1  0  0  0  0
 40 38  1  0  0  0  0
 41 33  1  0  0  0  0
 41 34  1  0  0  0  0
 42 35  1  0  0  0  0
 42 36  1  0  0  0  0
 43 29  1  0  0  0  0
 44 30  1  0  0  0  0
 45 33  1  0  0  0  0
 46 41  1  0  0  0  0
 47 43  2  0  0  0  0
 48 44  2  0  0  0  0
 51 35  1  0  0  0  0
 51 43  1  0  0  0  0
 52 34  1  0  0  0  0
 53 36  1  0  0  0  0
 54 42  1  0  0  0  0
 54 44  1  0  0  0  0
 55 49  1  0  0  0  0
 55 50  2  0  0  0  0
 55 52  1  0  0  0  0
 55 53  1  0  0  0  0
M  CHG  1  49  -1
M  END


  Mrv0541 08141218182D          

 55 56  0  0  0  0            999 V2000
  -20.5658    9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3762   12.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.8513    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3762   11.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.1368    9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6618   11.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4224    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6618   10.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8816    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1645    9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5961    9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4501    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1671    9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8790    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3105    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2644    9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4526    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5935    9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7079    9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9473   10.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0250    9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9789    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7382    9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3079    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9934    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9473    9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7395    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6934    9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0237    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0224    9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8664   10.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8203    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9763    5.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2138    6.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8803    9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1658    8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2789    9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2328    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4539    9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4078    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3888    6.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1658    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3092    9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7369    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3888    4.7802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9763    6.9237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3092   10.2237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7369    8.1612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2763    6.9237    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.4513    6.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5948    8.9862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6263    6.9237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4513    7.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4513    9.3987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4513    6.9237    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 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19  7  1  0  0  0  0
 20  8  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
 27 21  1  0  0  0  0
 28 22  1  0  0  0  0
 29 23  1  0  0  0  0
 30 24  1  0  0  0  0
 37 25  1  0  0  0  0
 37 31  1  0  0  0  0
 38 26  1  0  0  0  0
 38 32  1  0  0  0  0
 39 27  1  0  0  0  0
 39 31  1  0  0  0  0
 39 37  1  0  0  0  0
 40 28  1  0  0  0  0
 40 32  1  0  0  0  0
 40 38  1  0  0  0  0
 41 33  1  0  0  0  0
 41 34  1  0  0  0  0
 42 35  1  0  0  0  0
 42 36  1  0  0  0  0
 43 29  1  0  0  0  0
 44 30  1  0  0  0  0
 45 33  1  0  0  0  0
 46 41  1  0  0  0  0
 47 43  2  0  0  0  0
 48 44  2  0  0  0  0
 51 35  1  0  0  0  0
 51 43  1  0  0  0  0
 52 34  1  0  0  0  0
 53 36  1  0  0  0  0
 54 42  1  0  0  0  0
 54 44  1  0  0  0  0
 55 49  1  0  0  0  0
 55 50  2  0  0  0  0
 55 52  1  0  0  0  0
 55 53  1  0  0  0  0
M  CHG  1  49  -1
M  END
> <DATABASE_ID>
MMDBc0031655

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCC1CC1CCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC(O)CO)OC(=O)CCCCCCCCCC1CC1CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C44H83O10P/c1-3-5-7-19-25-37-31-39(37)27-21-15-11-9-13-17-23-29-43(47)51-35-42(36-53-55(49,50)52-34-41(46)33-45)54-44(48)30-24-18-14-10-12-16-22-28-40-32-38(40)26-20-8-6-4-2/h37-42,45-46H,3-36H2,1-2H3,(H,49,50)/p-1

> <INCHI_KEY>
ACOSNNHXZDLJJE-UHFFFAOYSA-M

> <FORMULA>
C44H82O10P

> <MOLECULAR_WEIGHT>
802.0896

> <EXACT_MASS>
801.564560356

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
95.40281962184635

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2,3-dihydroxypropyl phosphonato)oxy]-3-{[10-(2-hexylcyclopropyl)decanoyl]oxy}propan-2-yl 10-(2-hexylcyclopropyl)decanoate

> <ALOGPS_LOGP>
8.33

> <JCHEM_LOGP>
12.046813429333334

> <ALOGPS_LOGS>
-7.50

> <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>
217.9792000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.62e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2,3-dihydroxypropyl phosphonato)oxy]-3-{[10-(2-hexylcyclopropyl)decanoyl]oxy}propan-2-yl 10-(2-hexylcyclopropyl)decanoate

> <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  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
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-1
HETATM   50  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   55  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   19                                                       
CONECT    8    6   20                                                       
CONECT    9   11   13                                                       
CONECT   10   12   14                                                       
CONECT   11    9   15                                                       
CONECT   12   10   16                                                       
CONECT   13    9   17                                                       
CONECT   14   10   18                                                       
CONECT   15   11   21                                                       
CONECT   16   12   22                                                       
CONECT   17   13   23                                                       
CONECT   18   14   24                                                       
CONECT   19    7   25                                                       
CONECT   20    8   26                                                       
CONECT   21   15   27                                                       
CONECT   22   16   28                                                       
CONECT   23   17   29                                                       
CONECT   24   18   30                                                       
CONECT   25   19   37                                                       
CONECT   26   20   38                                                       
CONECT   27   21   39                                                       
CONECT   28   22   40                                                       
CONECT   29   23   43                                                       
CONECT   30   24   44                                                       
CONECT   31   37   39                                                       
CONECT   32   38   40                                                       
CONECT   33   41   45                                                       
CONECT   34   41   52                                                       
CONECT   35   42   51                                                       
CONECT   36   42   53                                                       
CONECT   37   25   31   39                                                  
CONECT   38   26   32   40                                                  
CONECT   39   27   31   37                                                  
CONECT   40   28   32   38                                                  
CONECT   41   33   34   46                                                  
CONECT   42   35   36   54                                                  
CONECT   43   29   47   51                                                  
CONECT   44   30   48   54                                                  
CONECT   45   33                                                            
CONECT   46   41                                                            
CONECT   47   43                                                            
CONECT   48   44                                                            
CONECT   49   55                                                            
CONECT   50   55                                                            
CONECT   51   35   43                                                       
CONECT   52   34   55                                                       
CONECT   53   36   55                                                       
CONECT   54   42   44                                                       
CONECT   55   49   50   52   53                                             
MASTER        0    0    0    0    0    0    0    0   55    0  112    0
END

Synonyms

Value	Source
1-[(2,3-Dihydroxypropyl phosphonato)oxy]-3-{[10-(2-hexylcyclopropyl)decanoyl]oxy}propan-2-yl 10-(2-hexylcyclopropyl)decanoic acid	Generator

Molecular Formula

C₄₄H₈₂O₁₀P

Average Mass

802.0896

Monoisotopic Mass

801.564560356

IUPAC Name

1-[(2,3-dihydroxypropyl phosphonato)oxy]-3-{[10-(2-hexylcyclopropyl)decanoyl]oxy}propan-2-yl 10-(2-hexylcyclopropyl)decanoate

Traditional Name

1-[(2,3-dihydroxypropyl phosphonato)oxy]-3-{[10-(2-hexylcyclopropyl)decanoyl]oxy}propan-2-yl 10-(2-hexylcyclopropyl)decanoate

CAS Registry Number

Not Available

SMILES

CCCCCCC1CC1CCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC(O)CO)OC(=O)CCCCCCCCCC1CC1CCCCCC

InChI Identifier

InChI=1S/C44H83O10P/c1-3-5-7-19-25-37-31-39(37)27-21-15-11-9-13-17-23-29-43(47)51-35-42(36-53-55(49,50)52-34-41(46)33-45)54-44(48)30-24-18-14-10-12-16-22-28-40-32-38(40)26-20-8-6-4-2/h37-42,45-46H,3-36H2,1-2H3,(H,49,50)/p-1

InChI Key

ACOSNNHXZDLJJE-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 (CPD0-2217 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	2.6e-05 g/L	ALOGPS
logP	8.33	ALOGPS
logP	12.05	ChemAxon
logS	-7.5	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	42	ChemAxon
Refractivity	217.98 m³·mol⁻¹	ChemAxon
Polarizability	95.4 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	splash10-0udi-7330000290-8f6be96049d0a486f884	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-056u-9430000400-a4cf41f5673380184625	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6r-9120000000-6dc8d552061e5925ebf0	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udj-1190000180-e2b170e5a74b78bb9baa	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-1290000000-6c6cb93fb92c12e1451f	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f9t-9370000000-0e3776c4a0973b83ad58	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

45479545

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 (dioctadec-11,12-cyclo-anoyl, N-C18:0 cyclo) (MMDBc0031655)

MOL for #<Metabolite:0x0000559d05352ad0>

3D MOL for #<Metabolite:0x0000559d05352ad0>

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3D-SDF for #<Metabolite:0x0000559d05352ad0>

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3D PDB for #<Metabolite:0x0000559d05352ad0>

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Structure for #<Metabolite:0x0000559d05352ad0>

3D Structure for #<Metabolite:0x0000559d05352ad0>