m2005
  Mrv1572012151521002D          

 83 82  0  0  1  0            999 V2000
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   28.3984   -7.9046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   28.4528   -9.8262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3440   -5.9830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2253   -7.6197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   26.6598   -4.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2018   -9.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
M2MDB006995

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C59H114O19P2/c1-5-9-13-17-19-21-23-25-27-29-33-37-41-56(63)71-47-54(77-58(65)43-51(60)39-35-31-15-11-7-3)49-75-79(67,68)73-45-53(62)46-74-80(69,70)76-50-55(78-59(66)44-52(61)40-36-32-16-12-8-4)48-72-57(64)42-38-34-30-28-26-24-22-20-18-14-10-6-2/h51-55,60-62H,5-50H2,1-4H3,(H,67,68)(H,69,70)/t51?,52?,53?,54-,55-/m1/s1

> <INCHI_KEY>
DMCQLLFLMNJNTQ-LURBGLKDSA-N

> <FORMULA>
C59H114O19P2

> <MOLECULAR_WEIGHT>
1189.49

> <EXACT_MASS>
1188.742955447

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
194

> <JCHEM_AVERAGE_POLARIZABILITY>
136.43954007092142

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-hydroxy-3-({hydroxy[(2R)-2-[(3-hydroxydecanoyl)oxy]-3-(pentadecanoyloxy)propoxy]phosphoryl}oxy)propoxy][(2R)-2-[(3-hydroxydecanoyl)oxy]-3-(pentadecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
6.95

> <JCHEM_LOGP>
15.027533617333331

> <ALOGPS_LOGS>
-6.36

> <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>
-2.798759057600315

> <JCHEM_POLAR_SURFACE_AREA>
277.40999999999997

> <JCHEM_REFRACTIVITY>
308.7187

> <JCHEM_ROTATABLE_BOND_COUNT>
64

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.19e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-{[hydroxy((2R)-2-[(3-hydroxydecanoyl)oxy]-3-(pentadecanoyloxy)propoxy)phosphoryl]oxy}propoxy((2R)-2-[(3-hydroxydecanoyl)oxy]-3-(pentadecanoyloxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
