m4
  Mrv1572012091514052D          

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   13.9501  -25.3586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4069  -25.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6938  -25.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  6  1  0  0  0  0
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 10  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
M2MDB004026

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H59O12P/c1-3-5-7-9-10-11-12-14-16-17-25(32)19-29(35)39-23-28(24-41-43(37,38)40-22-27(34)21-31)42-30(36)20-26(33)18-15-13-8-6-4-2/h25-28,31-34H,3-24H2,1-2H3,(H,37,38)/t25?,26?,27-,28+/m0/s1

> <INCHI_KEY>
PQLUTJJFTXDPLZ-LWCGHFMUSA-N

> <FORMULA>
C30H59O12P

> <MOLECULAR_WEIGHT>
642.764

> <EXACT_MASS>
642.374414338

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
72.55966942403285

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(3-hydroxydecanoyl)oxy]-3-[(3-hydroxytetradecanoyl)oxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
4.918880065333332

> <ALOGPS_LOGS>
-5.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.604803005304284

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737767186727

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7987515577175683

> <JCHEM_POLAR_SURFACE_AREA>
189.28

> <JCHEM_REFRACTIVITY>
161.5319

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy((2R)-2-[(3-hydroxydecanoyl)oxy]-3-[(3-hydroxytetradecanoyl)oxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
