Mrv1652303032023572D          

 65 66  0  0  0  0            999 V2000
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   10.0378  -19.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7523  -18.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4668  -19.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1812  -18.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8957  -19.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3246  -19.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0391  -18.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7536  -19.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4681  -18.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  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
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 59 60  1  0  0  0  0
 55 61  1  0  0  0  0
  9 62  2  0  0  0  0
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 61 50  1  0  0  0  0
 64 29  1  0  0  0  0
 65 35  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0066181

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCC1=CC(C)=C(CCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CCCCCCCCCCC2=C(C)C(C)=C(CCCCC)O2)O1

> <INCHI_IDENTIFIER>
InChI=1S/C51H88NO12P/c1-6-8-24-30-43-36-40(3)46(62-43)31-26-20-16-12-10-11-13-18-22-28-34-49(53)59-37-44(38-60-65(57,58)61-39-45(52)51(55)56)63-50(54)35-29-23-19-15-14-17-21-27-33-48-42(5)41(4)47(64-48)32-25-9-7-2/h36,44-45H,6-35,37-39,52H2,1-5H3,(H,55,56)(H,57,58)

> <INCHI_KEY>
VNNNUCYQSMQCPD-UHFFFAOYSA-N

> <FORMULA>
C51H88NO12P

> <MOLECULAR_WEIGHT>
938.234

> <EXACT_MASS>
937.604414276

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
153

> <JCHEM_AVERAGE_POLARIZABILITY>
112.75868889255544

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-{[(2-{[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyl]oxy}-3-{[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyl]oxy}propoxy)(hydroxy)phosphoryl]oxy}propanoic acid

> <ALOGPS_LOGP>
4.50

> <JCHEM_LOGP>
12.554203924417683

> <ALOGPS_LOGS>
-5.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.1784097814718018

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680908877226453

> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467850935

> <JCHEM_POLAR_SURFACE_AREA>
197.95999999999998

> <JCHEM_REFRACTIVITY>
256.5846000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-[(2-{[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyl]oxy}-3-{[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyl]oxy}propoxy(hydroxy)phosphoryl)oxy]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0066181

> <GENERIC_NAME>
PS(MonoMe(13,5)/DiMe(11,5))

$$$$