Mrv0541 02241201082D          

 53 52  0  0  1  0            999 V2000
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   19.4947   -9.2628    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.5708   -8.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2852   -9.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9997   -8.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7142   -8.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4286   -9.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5720   -8.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2865   -9.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0010592

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H71O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,37-38,41-42H,3-4,6,8-10,12,15,19-36H2,1-2H3,(H,45,46)/b7-5-,13-11-,16-14-,18-17-/t37-,38+/m0/s1

> <INCHI_KEY>
BFIMUUYOALOYGB-NJXCWUJZSA-N

> <FORMULA>
C40H71O10P

> <MOLECULAR_WEIGHT>
742.9595

> <EXACT_MASS>
742.478485004

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
86.69262124071503

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy][(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
7.46

> <JCHEM_LOGP>
10.378502222666667

> <ALOGPS_LOGS>
-6.75

> <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>
208.97730000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010592

> <GENERIC_NAME>
PG(16:1(9Z)/18:3(9Z,12Z,15Z))

$$$$