m2010
  Mrv1572012151521022D          

 93 92  0  0  1  0            999 V2000
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   28.4528   -9.8262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   29.2253   -7.6197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   27.6210   -5.2740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
M2MDB007000

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C69H134O19P2/c1-5-9-13-17-21-25-27-29-31-35-39-43-47-51-66(73)81-57-64(87-68(75)53-61(70)49-45-41-37-33-23-19-15-11-7-3)59-85-89(77,78)83-55-63(72)56-84-90(79,80)86-60-65(88-69(76)54-62(71)50-46-42-38-34-24-20-16-12-8-4)58-82-67(74)52-48-44-40-36-32-30-28-26-22-18-14-10-6-2/h61-65,70-72H,5-60H2,1-4H3,(H,77,78)(H,79,80)/t61?,62?,63?,64-,65-/m1/s1

> <INCHI_KEY>
CCHZLGCGYLSJFM-POYZFPFSSA-N

> <FORMULA>
C69H134O19P2

> <MOLECULAR_WEIGHT>
1329.76

> <EXACT_MASS>
1328.899456091

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
224

> <JCHEM_AVERAGE_POLARIZABILITY>
157.91804854212634

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-3-(hexadecanoyloxy)-2-[(3-hydroxytetradecanoyl)oxy]propoxy][3-({[(2R)-3-(hexadecanoyloxy)-2-[(3-hydroxytetradecanoyl)oxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphinic acid

> <ALOGPS_LOGP>
7.77

> <JCHEM_LOGP>
19.473220267333332

> <ALOGPS_LOGS>
-6.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.1918043575395627

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5897376131175083

> <JCHEM_PKA_STRONGEST_BASIC>
-2.798759057602271

> <JCHEM_POLAR_SURFACE_AREA>
277.40999999999997

> <JCHEM_REFRACTIVITY>
354.7287

> <JCHEM_ROTATABLE_BOND_COUNT>
74

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.42e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-(hexadecanoyloxy)-2-[(3-hydroxytetradecanoyl)oxy]propoxy(3-{[(2R)-3-(hexadecanoyloxy)-2-[(3-hydroxytetradecanoyl)oxy]propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
