Mrv0541 02241201172D          

 56 55  0  0  1  0            999 V2000
   19.8613  -19.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1863  -19.3946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.5111  -19.0049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.5365  -19.3946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6594  -20.1742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2116  -19.0049    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.8218  -18.3297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6014  -19.6800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8867  -18.6151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7740  -20.2039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9450  -20.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9450  -21.4117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0437  -18.3586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0852  -18.2739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2229  -19.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9374  -19.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6519  -19.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3664  -19.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0808  -19.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7953  -19.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5098  -19.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2242  -19.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9388  -19.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6532  -19.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3677  -19.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0822  -19.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7967  -19.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5199  -18.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7945  -19.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2305  -20.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5160  -20.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8016  -20.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0871  -20.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3726  -20.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6582  -20.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9436  -20.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2292  -20.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5147  -20.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8002  -20.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0857  -20.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3713  -20.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6568  -20.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9423  -20.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2279  -20.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5133  -20.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7964  -20.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0793  -20.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3622  -20.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6452  -20.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9282  -20.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2111  -20.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5055  -20.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7883  -20.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0766  -20.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0915  -18.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3661  -19.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  2  5  1  6  0  0  0
  6  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
  2 10  1  1  0  0  0
 12 11  2  0  0  0  0
  5 11  1  0  0  0  0
 13  3  1  6  0  0  0
  3 14  1  1  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
  3 27  1  0  0  0  0
 28 15  1  0  0  0  0
 29 28  1  0  0  0  0
 30 11  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 45  2  0  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 29  1  0  0  0  0
 56 55  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0010707

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCCC\C=C\[C@@]([H])(O)[C@]([H])(COP(=O)(O)O)NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C46H90NO6P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-46(49)47-44(43-53-54(50,51)52)45(48)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h17,19,39,41,44-45,48H,3-16,18,20-38,40,42-43H2,1-2H3,(H,47,49)(H2,50,51,52)/b19-17-,41-39+/t44-,45+/m0/s1

> <INCHI_KEY>
GYHZLVGNXJLGPV-PLQASZCNSA-N

> <FORMULA>
C46H90NO6P

> <MOLECULAR_WEIGHT>
784.1837

> <EXACT_MASS>
783.650576129

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
102.04244566988672

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,4E)-2-[(17Z)-hexacos-17-enamido]-3-hydroxyicos-4-en-1-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
10.01

> <JCHEM_LOGP>
15.55286721548204

> <ALOGPS_LOGS>
-7.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.53576421657912

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.528373897312878

> <JCHEM_PKA_STRONGEST_BASIC>
0.0006800844954952812

> <JCHEM_POLAR_SURFACE_AREA>
116.09000000000002

> <JCHEM_REFRACTIVITY>
232.9772

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.88e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4E)-2-[(17Z)-hexacos-17-enamido]-3-hydroxyicos-4-en-1-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010707

> <GENERIC_NAME>
CerP(d18:1/26:1(17Z))

$$$$