Mrv1572004261618262D          

 53 52  0  0  1  0            999 V2000
  -11.8520    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0111   10.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0111    9.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4230    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2966    8.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7086    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2966    8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9941    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2796    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5651    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8677    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8507    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1532    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1362    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4387    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4217    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7243    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7073    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0098    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9928    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2953    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2783    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5809    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5638    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8664    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8494    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1519    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7520   10.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4855    9.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2940    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0085    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3395    9.6197    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0085    6.8427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1349    6.4302    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
   -0.3395   11.0487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7520    8.9052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1349    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5480    8.9052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230    9.7302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8980    8.9052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230    8.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230    6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230    8.9052    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.8677    5.6052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1532    7.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0730   10.3342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2940    7.2552    0.0000 H   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
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 35 31  1  0  0  0  0
 35 32  1  0  0  0  0
 36 33  1  0  0  0  0
 36 34  1  0  0  0  0
 37 29  1  0  0  0  0
 38 30  1  0  0  0  0
 39 31  1  0  0  0  0
 35 40  1  6  0  0  0
 41 37  2  0  0  0  0
 42 38  2  0  0  0  0
 45 33  1  0  0  0  0
 45 37  1  0  0  0  0
 46 32  1  0  0  0  0
 47 34  1  0  0  0  0
 36 48  1  1  0  0  0
 48 38  1  0  0  0  0
 49 43  1  0  0  0  0
 49 44  2  0  0  0  0
 49 46  1  0  0  0  0
 49 47  1  0  0  0  0
 50 14  1  0  0  0  0
 51 16  1  0  0  0  0
 35 52  1  6  0  0  0
 36 53  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM039789

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCCC)=C(\[H])CCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)OC[C@@]([H])(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C38H73O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,35-36,39-40H,3-13,15,17-34H2,1-2H3,(H,43,44)/b16-14+/t35-,36+/m0/s1

> <INCHI_KEY>
NOFOTAHTYLXZNV-FDNYJNFKSA-N

> <FORMULA>
C38H73O10P

> <MOLECULAR_WEIGHT>
720.966

> <EXACT_MASS>
720.494135549

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
85.82724827390315

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(9E)-hexadec-9-enoyloxy]-3-(hexadecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
7.73

> <JCHEM_LOGP>
10.575129862666666

> <ALOGPS_LOGS>
-6.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.641245576372423

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737771908404

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483633

> <JCHEM_POLAR_SURFACE_AREA>
148.82

> <JCHEM_REFRACTIVITY>
196.42550000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy((2R)-2-[(9E)-hexadec-9-enoyloxy]-3-(hexadecanoyloxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PG(16:0/16:1(9Z))

$$$$