Mrv1652303252017132D          

 59 58  0  0  1  0            999 V2000
   21.5865   -3.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9114   -3.5885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.2363   -3.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2616   -3.5885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5610   -3.5885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3846   -4.3681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9367   -3.1988    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.5470   -2.5236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3265   -3.8739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6118   -2.8090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2869   -3.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9621   -2.8090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.6372   -3.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4991   -4.3978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2750   -2.7723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5384   -2.1240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3500   -2.1240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7004   -3.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4149   -3.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1294   -3.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8438   -3.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5583   -3.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2728   -3.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9873   -3.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7018   -3.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4162   -3.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1308   -3.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8452   -3.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5597   -3.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2742   -3.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9887   -3.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7032   -3.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4176   -3.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1321   -3.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8466   -3.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8466   -2.3510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5239   -4.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2384   -4.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9528   -4.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6673   -4.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3818   -4.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0963   -4.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8108   -4.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5252   -4.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2398   -4.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9542   -4.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6687   -4.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3832   -4.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0977   -4.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8122   -4.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5266   -4.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2411   -4.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9556   -4.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6700   -4.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6700   -5.6056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0151   -3.1368    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.7552   -3.5014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3797   -2.3968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6505   -3.8769    0.0000 O   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
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
  2 14  1  1  0  0  0
 13 15  1  0  0  0  0
 12 16  1  6  0  0  0
 12 17  1  1  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  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
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  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  2  0  0  0  0
  5 35  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  1  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 54  2  0  0  0  0
  6 54  1  0  0  0  0
 57 56  2  0  0  0  0
 58 56  1  0  0  0  0
 59 56  1  0  0  0  0
 15 56  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096800

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C42H78O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(44)51-37-40(38-54-57(49,50)53-36-39(43)35-52-56(46,47)48)55-42(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,39-40,43H,3-4,6,8-10,12,14-16,18,20-38H2,1-2H3,(H,49,50)(H2,46,47,48)/b7-5-,13-11-,19-17-/t39-,40+/m0/s1

> <INCHI_KEY>
YIYLOIJYHDFGPQ-ZOIXFCGWSA-N

> <FORMULA>
C42H78O13P2

> <MOLECULAR_WEIGHT>
853.0084

> <EXACT_MASS>
852.491765606

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
95.73869775161333

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2-hydroxy-3-({hydroxy[(2R)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-2-(octadecanoyloxy)propoxy]phosphoryl}oxy)propoxy]phosphonic acid

> <ALOGPS_LOGP>
7.42

> <JCHEM_LOGP>
11.505995178

> <ALOGPS_LOGS>
-6.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.0402061436989327

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.354879296415124

> <JCHEM_PKA_STRONGEST_BASIC>
-3.410499386302644

> <JCHEM_POLAR_SURFACE_AREA>
195.35

> <JCHEM_REFRACTIVITY>
227.93560000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.58e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-hydroxy-3-{[hydroxy((2R)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-2-(octadecanoyloxy)propoxy)phosphoryl]oxy}propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096800

> <GENERIC_NAME>
PGP(18:3(9Z,12Z,15Z)/18:0)

$$$$