Mrv0541 05301214482D          

 49 48  0  0  0  0            999 V2000
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   -0.1185   -7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 37 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 33  1  0  0  0  0
 39 34  1  0  0  0  0
 40 38  2  0  0  0  0
 41 39  2  0  0  0  0
 45 35  1  0  0  0  0
 45 38  1  0  0  0  0
 46 36  1  0  0  0  0
 37 47  1  6  0  0  0
 47 39  1  0  0  0  0
 48 42  1  0  0  0  0
 48 43  1  0  0  0  0
 48 44  2  0  0  0  0
 48 46  1  0  0  0  0
 37 49  1  6  0  0  0
M  CHG  2  42  -1  43  -1
M  END
> <DATABASE_ID>
M2MDB001287

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C39H77O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36H2,1-2H3,(H2,42,43,44)/p-2/t37-/m1/s1

> <INCHI_KEY>
YFWHNAWEOZTIPI-DIPNUNPCSA-L

> <FORMULA>
C39H75O8P

> <MOLECULAR_WEIGHT>
702.9818

> <EXACT_MASS>
702.519955888

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
87.41461912359853

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-1-(octadecanoyloxy)-3-(phosphonatooxy)propan-2-yl octadecanoate

> <ALOGPS_LOGP>
9.12

> <JCHEM_LOGP>
13.657802410666667

> <ALOGPS_LOGS>
-7.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.343234649149876

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3174060830586427

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159310865148

> <JCHEM_POLAR_SURFACE_AREA>
125.02000000000002

> <JCHEM_REFRACTIVITY>
194.73240000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.34e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-(octadecanoyloxy)-3-(phosphonatooxy)propan-2-yl octadecanoate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB20469

> <GENERIC_NAME>
Distearoyl phosphatidate

$$$$