
  Mrv0541 05311207192D          

 53 52  0  0  0  0            999 V2000
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    3.5940  -10.3342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
M2MDB001501

> <DATABASE_NAME>
M2MDB

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

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

> <INCHI_KEY>
JPANMUPDJJASKM-BWTMDTOGSA-N

> <FORMULA>
C38H73O10P

> <MOLECULAR_WEIGHT>
720.954

> <EXACT_MASS>
720.494135068

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
84.62551169418808

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-(tetradecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
7.72

> <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)-2-[(11Z)-octadec-11-enoyloxy]-3-(tetradecanoyloxy)propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
