Mrv1572004261618292D          

 53 52  0  0  1  0            999 V2000
   30.9216    0.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7730    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9216    0.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2072    1.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2072    2.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9164    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4927    2.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6309    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4927    3.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3454    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7782    3.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0599    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7782    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7743    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0637    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4888    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3493    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2033    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6348    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9177    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9203    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6322    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2059    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3467    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4914    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0612    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7769    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7756    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7296    8.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9671    7.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6335    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9190    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    7.7783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.9190    5.0013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.0624    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4901    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    9.2072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7296    7.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0624    3.7638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4901    5.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0296    7.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2046    7.8888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3480    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    7.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2046    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2046    4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2046    7.0638    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.0637    3.3513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.4927    5.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5546    8.4927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6335    5.4138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4  2  1  0  0  0  0
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  6  4  1  0  0  0  0
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 35 52  1  6  0  0  0
 36 53  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM039803

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCCC)=C(\[H])CCCCCCCC(=O)OC[C@]([H])(COP(O)(=O)OC[C@@]([H])(O)CO)OC(=O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C38H73O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,35-36,39-40H,3-12,14,16-34H2,1-2H3,(H,43,44)/b15-13+/t35-,36+/m0/s1

> <INCHI_KEY>
JZMVGKUGUWBISQ-SARSKTAXSA-N

> <FORMULA>
C38H73O10P

> <MOLECULAR_WEIGHT>
720.966

> <EXACT_MASS>
720.494135549

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
85.22853651102594

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy][(2R)-3-[(9E)-hexadec-9-enoyloxy]-2-(hexadecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
7.73

> <JCHEM_LOGP>
10.575129862666666

> <ALOGPS_LOGS>
-6.73

> <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>
148.82

> <JCHEM_REFRACTIVITY>
196.42550000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy((2R)-3-[(9E)-hexadec-9-enoyloxy]-2-(hexadecanoyloxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PG(16:1(9Z)/16:0)

$$$$