Mrv0541 05311207172D          

 50 49  0  0  0  0            999 V2000
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   33.4775    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   31.3341    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0447    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7592    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3328    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6184    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
M2MDB001502

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C37H73O10P/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-37(41)47-35(33-46-48(42,43)45-31-34(39)30-38)32-44-36(40)28-26-24-22-20-18-14-12-10-8-6-4-2/h34-35,38-39H,3-33H2,1-2H3,(H,42,43)/t34-,35+/m0/s1

> <INCHI_KEY>
XEWGNFBGFJTIKP-OIDHKYIRSA-N

> <FORMULA>
C37H73O10P

> <MOLECULAR_WEIGHT>
708.9433

> <EXACT_MASS>
708.494135068

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
86.12706104828032

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy][(2R)-2-(heptadecanoyloxy)-3-(tetradecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
7.59

> <JCHEM_LOGP>
10.492482854333332

> <ALOGPS_LOGS>
-6.66

> <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>
190.70790000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy(2R)-2-(heptadecanoyloxy)-3-(tetradecanoyloxy)propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB21086

> <GENERIC_NAME>
PG(17:0/14:0)

$$$$