Mrv0541 02241201102D          

 59 58  0  0  1  0            999 V2000
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   19.5241  -10.0289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   20.8744  -10.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739  -10.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9973  -10.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5494   -9.6391    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.1597   -8.9639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9392  -10.3142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2246   -9.2493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8997   -9.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5748   -9.2493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   24.1511   -8.5644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1712  -10.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8857   -9.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6002  -10.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3146   -9.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0010611

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H83O10P/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/h11,13,17,19,21-22,26,28,43-44,47-48H,3-10,12,14-16,18,20,23-25,27,29-42H2,1-2H3,(H,51,52)/b13-11-,19-17-,22-21-,28-26-/t43-,44+/m0/s1

> <INCHI_KEY>
DDDVOYJWOXYXHJ-RKHXCIBKSA-N

> <FORMULA>
C46H83O10P

> <MOLECULAR_WEIGHT>
827.119

> <EXACT_MASS>
826.572385388

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
99.00343549669469

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-(octadecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.84

> <JCHEM_LOGP>
13.045914212666666

> <ALOGPS_LOGS>
-7.07

> <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>
148.82000000000002

> <JCHEM_REFRACTIVITY>
236.58330000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.07e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-(octadecanoyloxy)propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010611

> <GENERIC_NAME>
PG(18:0/22:4(7Z,10Z,13Z,16Z))

$$$$