Mrv0541 02251206182D          

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   29.6624   10.5256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
FDB027825

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H73O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,37-38,41-42H,3-4,6,8-10,12,14-16,19-36H2,1-2H3,(H,45,46)/t37-,38+/m0/s1

> <INCHI_KEY>
LZCSTAJDQULBAS-QPPIDDCLSA-N

> <FORMULA>
C40H73O10P

> <MOLECULAR_WEIGHT>
744.9754

> <EXACT_MASS>
744.494135068

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
88.28097141003241

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.72

> <JCHEM_LOGP>
10.740423879333335

> <ALOGPS_LOGS>
-6.82

> <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>
207.8607

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy(2R)-2-(hexadecanoyloxy)-3-(octadeca-9,12,15-trienoyloxy)propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB027825

> <GENERIC_NAME>
PG(18:3(9Z,12Z,15Z)/16:0)

$$$$