MiMeDB: Showing metabocard for Cyclopropane phosphatidylethanolamine (dihexadec-9,10-cyclo-anoyl, N-C16:0 cyclo) (MMDBc0031652)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:42:59 UTC

Update Date

2022-08-31 18:22:49 UTC

Metabolite ID

MMDBc0031652

Metabolite Identification

Common Name

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

Description

Cyclopropane phosphatidylethanolamine (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          

 49 50  0  0  0  0            999 V2000
  -13.5829    2.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8019   10.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8684    2.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8019    9.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8684    3.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0874    9.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1539    4.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0874    8.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1691    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0244    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8836    7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3099    7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4546    7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7388    7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1539    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3730    8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5980    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4046    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7401    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4533    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4395    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3730    7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3125    7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1190    7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0257    7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1678    7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5967    8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3112    8.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8520    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5507   11.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7882   10.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4395    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6585    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0270    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3757   11.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3112    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8823    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5967    7.2552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1382   10.4447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7882   11.8737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3112    6.0177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8823    6.0177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7401   10.1427    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.4382    9.0158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3112    9.3177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6132   10.4447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0257    9.7302    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
 28 27  1  0  0  0  0
 33 21  1  0  0  0  0
 33 29  1  0  0  0  0
 34 22  1  0  0  0  0
 34 30  1  0  0  0  0
 35 23  1  0  0  0  0
 35 29  1  0  0  0  0
 35 33  1  0  0  0  0
 36 24  1  0  0  0  0
 36 30  1  0  0  0  0
 36 34  1  0  0  0  0
 37 31  1  0  0  0  0
 37 32  1  0  0  0  0
 38 25  1  0  0  0  0
 39 26  1  0  0  0  0
 40 27  1  0  0  0  0
 40 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 31  1  0  0  0  0
 42 37  1  0  0  0  0
 43 38  2  0  0  0  0
 44 39  2  0  0  0  0
 47 28  1  0  0  0  0
 48 32  1  0  0  0  0
 49 45  1  0  0  0  0
 49 46  2  0  0  0  0
 49 47  1  0  0  0  0
 49 48  1  0  0  0  0
M  CHG  1  45  -1
M  END


  Mrv0541 08141218172D          

 49 50  0  0  0  0            999 V2000
  -13.5829    2.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8019   10.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8684    2.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8019    9.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8684    3.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0874    9.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1539    4.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0874    8.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1691    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0244    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8836    7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3099    7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4546    7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7388    7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1539    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3730    8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5980    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4046    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7401    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4533    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4395    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3730    7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3125    7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1190    7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0257    7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1678    7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5967    8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3112    8.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8520    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5507   11.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7882   10.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4395    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6585    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0270    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3757   11.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3112    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8823    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5967    7.2552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1382   10.4447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7882   11.8737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3112    6.0177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8823    6.0177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7401   10.1427    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.4382    9.0158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3112    9.3177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6132   10.4447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0257    9.7302    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
 28 27  1  0  0  0  0
 33 21  1  0  0  0  0
 33 29  1  0  0  0  0
 34 22  1  0  0  0  0
 34 30  1  0  0  0  0
 35 23  1  0  0  0  0
 35 29  1  0  0  0  0
 35 33  1  0  0  0  0
 36 24  1  0  0  0  0
 36 30  1  0  0  0  0
 36 34  1  0  0  0  0
 37 31  1  0  0  0  0
 37 32  1  0  0  0  0
 38 25  1  0  0  0  0
 39 26  1  0  0  0  0
 40 27  1  0  0  0  0
 40 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 31  1  0  0  0  0
 42 37  1  0  0  0  0
 43 38  2  0  0  0  0
 44 39  2  0  0  0  0
 47 28  1  0  0  0  0
 48 32  1  0  0  0  0
 49 45  1  0  0  0  0
 49 46  2  0  0  0  0
 49 47  1  0  0  0  0
 49 48  1  0  0  0  0
M  CHG  1  45  -1
M  END
> <DATABASE_ID>
MMDBc0031652

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCC1CC1CCCCCCCC(=O)N(CCOP([O-])(=O)OCC(O)CO)C(=O)CCCCCCCC1CC1CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C39H74NO8P/c1-3-5-7-15-21-33-29-35(33)23-17-11-9-13-19-25-38(43)40(27-28-47-49(45,46)48-32-37(42)31-41)39(44)26-20-14-10-12-18-24-36-30-34(36)22-16-8-6-4-2/h33-37,41-42H,3-32H2,1-2H3,(H,45,46)/p-1

> <INCHI_KEY>
DTFRUHREBAYLCS-UHFFFAOYSA-M

> <FORMULA>
C39H73NO8P

> <MOLECULAR_WEIGHT>
714.9726

> <EXACT_MASS>
714.507379829

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
86.17760905048218

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{2-[(2,3-dihydroxypropyl phosphonato)oxy]ethyl}-8-(2-hexylcyclopropyl)-N-[8-(2-hexylcyclopropyl)octanoyl]octanamide

> <ALOGPS_LOGP>
7.73

> <JCHEM_LOGP>
9.717196002666665

> <ALOGPS_LOGS>
-7.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.641245581408892

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.903775097884084

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678395588

> <JCHEM_POLAR_SURFACE_AREA>
136.43

> <JCHEM_REFRACTIVITY>
195.9769000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.98e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{2-[(2,3-dihydroxypropyl phosphonato)oxy]ethyl}-8-(2-hexylcyclopropyl)-N-[8-(2-hexylcyclopropyl)octanoyl]octanamide

> <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  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+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  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   38                                                       
CONECT   26   20   39                                                       
CONECT   27   28   40                                                       
CONECT   28   27   47                                                       
CONECT   29   33   35                                                       
CONECT   30   34   36                                                       
CONECT   31   37   41                                                       
CONECT   32   37   48                                                       
CONECT   33   21   29   35                                                  
CONECT   34   22   30   36                                                  
CONECT   35   23   29   33                                                  
CONECT   36   24   30   34                                                  
CONECT   37   31   32   42                                                  
CONECT   38   25   40   43                                                  
CONECT   39   26   40   44                                                  
CONECT   40   27   38   39                                                  
CONECT   41   31                                                            
CONECT   42   37                                                            
CONECT   43   38                                                            
CONECT   44   39                                                            
CONECT   45   49                                                            
CONECT   46   49                                                            
CONECT   47   28   49                                                       
CONECT   48   32   49                                                       
CONECT   49   45   46   47   48                                             
MASTER        0    0    0    0    0    0    0    0   49    0  100    0
END

Synonyms

Not Available

Molecular Formula

C₃₉H₇₃NO₈P

Average Mass

714.9726

Monoisotopic Mass

714.507379829

IUPAC Name

N-{2-[(2,3-dihydroxypropyl phosphonato)oxy]ethyl}-8-(2-hexylcyclopropyl)-N-[8-(2-hexylcyclopropyl)octanoyl]octanamide

Traditional Name

N-{2-[(2,3-dihydroxypropyl phosphonato)oxy]ethyl}-8-(2-hexylcyclopropyl)-N-[8-(2-hexylcyclopropyl)octanoyl]octanamide

CAS Registry Number

Not Available

SMILES

CCCCCCC1CC1CCCCCCCC(=O)N(CCOP([O-])(=O)OCC(O)CO)C(=O)CCCCCCCC1CC1CCCCCC

InChI Identifier

InChI=1S/C39H74NO8P/c1-3-5-7-15-21-33-29-35(33)23-17-11-9-13-19-25-38(43)40(27-28-47-49(45,46)48-32-37(42)31-41)39(44)26-20-14-10-12-18-24-36-30-34(36)22-16-8-6-4-2/h33-37,41-42H,3-32H2,1-2H3,(H,45,46)/p-1

InChI Key

DTFRUHREBAYLCS-UHFFFAOYSA-M

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phosphoethanolamines. Phosphoethanolamines are compounds containing a phosphate linked to the second carbon of an ethanolamine.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphoric acids and derivatives

Sub Class

Phosphate esters

Direct Parent

Phosphoethanolamines

Alternative Parents

Substituents

Phosphoethanolamine
Dialkyl phosphate
Alkyl phosphate
Carboxylic acid imide, n-substituted
N-acyl-amine
Dicarboximide
Carboxylic acid imide
Secondary alcohol
1,2-diol
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Organic anion
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

a small molecule (CPD0-2216 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	4.0e-05 g/L	ALOGPS
logP	7.73	ALOGPS
logP	9.72	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Acidic)	1.9	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	136.43 Å²	ChemAxon
Rotatable Bond Count	34	ChemAxon
Refractivity	195.98 m³·mol⁻¹	ChemAxon
Polarizability	86.18 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	splash10-014i-6100010900-2001d42b3c26f3ac374b	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0pdi-9300011300-69598327055fb70b53d3	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9110000000-80ec4bb72f472f6c28f3	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-1100000900-eb754c2431851990d75c	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03k9-4800001900-53ac281a6af58fd243a1	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00o0-9100010000-f2ccfb92fc4911aa6eab	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Sajed T, Marcu A, Ramirez M, Pon A, Guo AC, Knox C, Wilson M, Grant JR, Djoumbou Y, Wishart DS: ECMDB 2.0: A richer resource for understanding the biochemistry of E. coli. Nucleic Acids Res. 2016 Jan 4;44(D1):D495-501. doi: 10.1093/nar/gkv1060. Epub 2015 Oct 19. [PubMed:26481353 ]

Showing metabocard for Cyclopropane phosphatidylethanolamine (dihexadec-9,10-cyclo-anoyl, N-C16:0 cyclo) (MMDBc0031652)

MOL for #<Metabolite:0x00007fece720c430>

3D MOL for #<Metabolite:0x00007fece720c430>

3D SDF for #<Metabolite:0x00007fece720c430>

3D-SDF for #<Metabolite:0x00007fece720c430>

PDB for #<Metabolite:0x00007fece720c430>

3D PDB for #<Metabolite:0x00007fece720c430>

SMILES for #<Metabolite:0x00007fece720c430>

INCHI for #<Metabolite:0x00007fece720c430>

Structure for #<Metabolite:0x00007fece720c430>

3D Structure for #<Metabolite:0x00007fece720c430>