m1507
  Mrv1572012151520202D          

 49 50  0  0  1  0            999 V2000
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    7.7268  -24.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  6  1  0  0  0  0
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M  END
> <DATABASE_ID>
M2MDB006497

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCC1CC1CCCC)OC(=O)CCCCCCCC1CC1CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C36H67O10P/c1-3-5-17-29-23-31(29)19-13-9-7-11-15-21-35(39)43-27-34(28-45-47(41,42)44-26-33(38)25-37)46-36(40)22-16-12-8-10-14-20-32-24-30(32)18-6-4-2/h29-34,37-38H,3-28H2,1-2H3,(H,41,42)/t29?,30?,31?,32?,33-,34+/m0/s1

> <INCHI_KEY>
YAGPPFZNEWYVEW-CSYVNIGBSA-N

> <FORMULA>
C36H67O10P

> <MOLECULAR_WEIGHT>
690.896

> <EXACT_MASS>
690.447185355

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
80.3478074950964

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2,3-bis({[8-(2-butylcyclopropyl)octanoyl]oxy})propoxy][(2S)-2,3-dihydroxypropoxy]phosphinic acid

> <ALOGPS_LOGP>
6.53

> <JCHEM_LOGP>
8.490264109333335

> <ALOGPS_LOGS>
-6.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.641245576372423

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737771908404

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483633

> <JCHEM_POLAR_SURFACE_AREA>
148.82000000000002

> <JCHEM_REFRACTIVITY>
182.2929

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.73e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,3-bis({[8-(2-butylcyclopropyl)octanoyl]oxy})propoxy((2S)-2,3-dihydroxypropoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
