 
  Mrv0541 07191208532D          
 
 48 48  0  0  1  0            999 V2000
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   15.4142   -8.1037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1903  -10.5925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9031  -11.4272    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9073  -11.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1903   -9.7692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1899  -11.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6207  -10.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4727  -11.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.0510  -10.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
M2MDB003630

> <DATABASE_NAME>
M2MDB

> <SMILES>
CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@@H](OP(O)(O)=O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C34H66NO12P/c1-3-5-7-9-11-13-15-17-19-21-26(37)23-29(39)35-31-33(32(41)28(25-36)45-34(31)47-48(42,43)44)46-30(40)24-27(38)22-20-18-16-14-12-10-8-6-4-2/h26-28,31-34,36-38,41H,3-25H2,1-2H3,(H,35,39)(H2,42,43,44)/t26-,27-,28-,31-,32-,33-,34-/m1/s1

> <INCHI_KEY>
HEHQDWUWJVPREQ-XQJZMFRCSA-N

> <FORMULA>
C34H66NO12P

> <MOLECULAR_WEIGHT>
711.8611

> <EXACT_MASS>
711.432263093

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
80.09939236277873

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(3R)-3-hydroxytetradecanamido]-4-{[(3R)-3-hydroxytetradecanoyl]oxy}oxan-2-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
4.38

> <JCHEM_LOGP>
5.816945157333333

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.2356884281702385

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1754259072473596

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2769127001503402

> <JCHEM_POLAR_SURFACE_AREA>
212.30999999999997

> <JCHEM_REFRACTIVITY>
180.5559

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lipid X

> <JCHEM_VEBER_RULE>
0

$$$$
