m1103
  Mrv1572012151519582D          

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   14.5016   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7875   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6452   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9311   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1061   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3920   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6778   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9637   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2496   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  1  0  0  0
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M  END
> <DATABASE_ID>
M2MDB003905

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@@](COC(=O)CCCCCCC\C=C/CCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CC(O)CCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C37H72NO9P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-36(40)44-32-35(33-46-48(42,43)45-30-29-38)47-37(41)31-34(39)27-25-23-21-19-12-10-8-6-4-2/h15-16,34-35,39H,3-14,17-33,38H2,1-2H3,(H,42,43)/b16-15-/t34?,35-/m1/s1

> <INCHI_KEY>
FWOLXGQLERFJDO-PCADVLNJSA-N

> <FORMULA>
C37H72NO9P

> <MOLECULAR_WEIGHT>
705.955

> <EXACT_MASS>
705.4944699

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
84.83742614535447

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-[(3-hydroxytetradecanoyl)oxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
7.03

> <JCHEM_LOGP>
8.85818263503627

> <ALOGPS_LOGS>
-6.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.000097951546987

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003132175717

> <JCHEM_PKA_STRONGEST_BASIC>
9.999924995081619

> <JCHEM_POLAR_SURFACE_AREA>
154.60999999999999

> <JCHEM_REFRACTIVITY>
193.63600000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.45e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-2-[(3-hydroxytetradecanoyl)oxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
