Mrv0541 02241201082D          

 57 56  0  0  1  0            999 V2000
   19.2465   -8.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5714   -8.9877    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   19.9216   -8.9877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2211   -8.9877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0446   -9.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5967   -8.5980    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.2070   -7.9228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.2719   -8.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9469   -8.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6221   -8.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   23.9350   -8.1715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1984   -7.5233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0100   -7.5233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7896   -8.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5041   -8.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2186   -8.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9330   -8.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6475   -8.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3620   -8.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0764   -8.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7909   -8.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5054   -8.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9343   -8.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6488   -8.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3633   -8.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0777   -8.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5067   -8.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5067   -7.7502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261  -10.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7551  -10.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6130  -10.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0010583

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H77O10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,41-42,45-46H,3-4,6,8-10,12,14-16,19,22-23,25,27-40H2,1-2H3,(H,49,50)/b7-5-,13-11-,18-17-,21-20-,26-24-/t41-,42+/m0/s1

> <INCHI_KEY>
AUXSCXICKMGRJE-SAQQATFDSA-N

> <FORMULA>
C44H77O10P

> <MOLECULAR_WEIGHT>
797.0499

> <EXACT_MASS>
796.525435196

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
93.90391813010599

> <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,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-3-(hexadecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.21

> <JCHEM_LOGP>
11.794855226000001

> <ALOGPS_LOGS>
-7.00

> <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>
228.49790000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.89e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-3-(hexadecanoyloxy)propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010583

> <GENERIC_NAME>
PG(16:0/22:5(7Z,10Z,13Z,16Z,19Z))

$$$$