Mrv0541 02241201152D          

 57 56  0  0  1  0            999 V2000
   21.3974   -9.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7223  -10.3431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.0472   -9.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0725  -10.3431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3720  -10.3431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1955  -11.1227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7476   -9.9534    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.3579   -9.2782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1374  -10.6285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4228   -9.5636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0978   -9.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7730   -9.5636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.4481   -9.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3101  -11.1524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0859   -9.5269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3493   -8.8786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1609   -8.8786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5115   -9.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2259  -10.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9404   -9.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6549   -9.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3694  -10.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0839   -9.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7984   -9.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5128  -10.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2273   -9.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9418   -9.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6562  -10.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3707   -9.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0852  -10.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7997   -9.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5142  -10.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2286   -9.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9431  -10.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6576   -9.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6576   -9.1056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9059  -11.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6203  -11.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3349  -11.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0493  -11.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7639  -11.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4782  -11.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928  -11.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9072  -11.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6218  -11.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3362  -11.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0507  -11.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7651  -11.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4797  -11.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1940  -11.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9086  -11.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6230  -11.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3376  -11.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0520  -11.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7666  -11.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4809  -11.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4807  -12.3600    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
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56  6  1  0  0  0  0
 56 57  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0010685

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H73O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21-22,24,28,30,41-42,45-46H,3-5,7,9-10,15-16,20,23,25-27,29,31-40H2,1-2H3,(H,49,50)/b8-6-,13-11-,14-12-,19-17-,21-18-,24-22-,30-28-/t41-,42+/m0/s1

> <INCHI_KEY>
IKWXYRYXPYLGDI-VVJMSEJKSA-N

> <FORMULA>
C44H73O10P

> <MOLECULAR_WEIGHT>
793.0182

> <EXACT_MASS>
792.494135068

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
91.25192688344796

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
7.56

> <JCHEM_LOGP>
11.071011912666666

> <ALOGPS_LOGS>
-6.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.641245576372423

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737771906348

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483633

> <JCHEM_POLAR_SURFACE_AREA>
148.82000000000002

> <JCHEM_REFRACTIVITY>
230.73110000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010685

> <GENERIC_NAME>
PG(18:3(9Z,12Z,15Z)/20:4(5Z,8Z,11Z,14Z))

$$$$