m2003
  Mrv1572012151521002D          

 85 84  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
   28.9258   -6.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   27.5639   -7.5431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.6598   -4.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9159   -9.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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>
M2MDB006993

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C61H118O19P2/c1-5-9-13-17-21-23-25-27-31-35-39-43-58(65)73-49-56(79-60(67)45-53(62)41-37-33-29-19-15-11-7-3)51-77-81(69,70)75-47-55(64)48-76-82(71,72)78-52-57(80-61(68)46-54(63)42-38-34-30-20-16-12-8-4)50-74-59(66)44-40-36-32-28-26-24-22-18-14-10-6-2/h53-57,62-64H,5-52H2,1-4H3,(H,69,70)(H,71,72)/t53?,54?,55?,56-,57-/m1/s1

> <INCHI_KEY>
BAFZFUAOWYGMFG-IGRRIJAJSA-N

> <FORMULA>
C61H118O19P2

> <MOLECULAR_WEIGHT>
1217.544

> <EXACT_MASS>
1216.774255576

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
200

> <JCHEM_AVERAGE_POLARIZABILITY>
140.6617279568722

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.05

> <JCHEM_LOGP>
15.916670947333333

> <ALOGPS_LOGS>
-6.50

> <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>
317.9207

> <JCHEM_ROTATABLE_BOND_COUNT>
66

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.87e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
