Mrv0541 02241201152D          

 59 58  0  0  1  0            999 V2000
   20.2287   -9.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5536  -10.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.8785   -9.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9038  -10.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2033  -10.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0268  -10.8772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5789   -9.7079    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.1892   -9.0327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9687  -10.3829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2540   -9.3181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9291   -9.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6043   -9.3181    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.2794   -9.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1413  -10.9069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9172   -9.2813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1806   -8.6331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9922   -8.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3428   -9.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0572  -10.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7717   -9.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4862   -9.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006  -10.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9152   -9.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6296   -9.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3441  -10.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0586   -9.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7730   -9.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4875  -10.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2020   -9.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9165  -10.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6310   -9.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3454  -10.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0599   -9.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7744  -10.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4889   -9.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4889   -8.8601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3083  -10.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0228  -11.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7373  -10.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4517  -10.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1662  -11.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8807  -10.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5952  -10.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3097  -11.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0242  -10.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7386  -10.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4531  -11.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1676  -10.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8820  -10.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5965  -11.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3110  -10.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0254  -10.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7399  -11.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4544  -10.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1688  -10.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8833  -11.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5978  -10.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3123  -11.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3123  -12.1147    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  2  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  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58  6  1  0  0  0  0
 58 59  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0010689

> <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)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <INCHI_IDENTIFIER>
InChI=1S/C46H73O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-23,26,28,32,34,43-44,47-48H,3-4,9-10,15-16,20,24-25,27,29-31,33,35-42H2,1-2H3,(H,51,52)/b7-5-,8-6-,13-11-,14-12-,19-17-,22-21-,23-18-,28-26-,34-32-/t43-,44+/m0/s1

> <INCHI_KEY>
CXLZYQKWZLBZEB-JRJQDFDNSA-N

> <FORMULA>
C46H73O10P

> <MOLECULAR_WEIGHT>
817.0396

> <EXACT_MASS>
816.494135068

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
92.2076386198021

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
7.50

> <JCHEM_LOGP>
11.236305929333335

> <ALOGPS_LOGS>
-6.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.641245576372423

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737771412285

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483633

> <JCHEM_POLAR_SURFACE_AREA>
148.82000000000002

> <JCHEM_REFRACTIVITY>
242.1663000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010689

> <GENERIC_NAME>
PG(18:3(9Z,12Z,15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

$$$$