Mrv1533005141515112D          

 48 48  0  0  0  0            999 V2000
   -4.8214    2.0080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5359    1.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5359    0.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8214    0.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1069    0.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1069    1.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2503    2.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9648    1.5955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3924    2.0080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2503    0.3578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8214   -0.4669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3924    0.3578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6780    0.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9635    0.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2490    0.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5345    0.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1798    0.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8943    0.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6088    0.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3232    0.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0377    0.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7522    0.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4666    0.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1811    0.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8956    0.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101    0.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1069   -0.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3924   -0.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6780   -0.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9635   -0.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2490   -0.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5346   -0.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1798   -0.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8943   -0.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6088   -0.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3232   -0.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0377   -0.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7522   -0.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4666   -0.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1811   -0.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6780    1.5953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2490    1.5953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1069   -1.7044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6780   -1.7044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3924    2.8330    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0399    2.8214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4198    3.7373    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.6110    2.8892    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  4 11  1  0  0  0  0
 11 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 41  2  0  0  0  0
 15 42  1  0  0  0  0
 29 44  1  0  0  0  0
 27 43  2  0  0  0  0
  3 10  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 45 48  1  0  0  0  0
M  CHG  2  47  -1  48  -1
M  END
> <DATABASE_ID>
M2MDB006334

> <DATABASE_NAME>
M2MDB

> <SMILES>
CCCCCCCCCCCC(O)CC(=O)NC1C(OP([O-])([O-])=O)OC(CO)C(O)C1OC(=O)CC(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)/p-2

> <INCHI_KEY>
HEHQDWUWJVPREQ-UHFFFAOYSA-L

> <FORMULA>
C34H64NO12P

> <MOLECULAR_WEIGHT>
709.856

> <EXACT_MASS>
709.417710663

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
80.24553034296056

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-6-(hydroxymethyl)-3-(3-hydroxytetradecanamido)-4-[(3-hydroxytetradecanoyl)oxy]oxan-2-yl phosphate

> <ALOGPS_LOGP>
4.85

> <JCHEM_LOGP>
5.816945157333333

> <ALOGPS_LOGS>
-5.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.235688417278994

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1744358710921423

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5820751176958203

> <JCHEM_POLAR_SURFACE_AREA>
217.97

> <JCHEM_REFRACTIVITY>
178.31250000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-6-(hydroxymethyl)-3-(3-hydroxytetradecanamido)-4-[(3-hydroxytetradecanoyl)oxy]oxan-2-yl phosphate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB24217

> <GENERIC_NAME>
2,3-bis[(3R)-3-hydroxymyristoyl]-α-D-glucosaminyl 1-phosphate

$$$$