Mrv1652303032023562D          

 64 65  0  0  0  0            999 V2000
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   17.2217  -19.1329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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  9 61  2  0  0  0  0
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 50 40  1  0  0  0  0
 63 53  1  0  0  0  0
 64 59  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0066178

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C50H86NO12P/c1-5-7-23-29-42-35-40(3)46(61-42)31-25-19-15-11-9-10-12-18-22-28-34-49(53)63-44(38-59-64(56,57)60-39-45(51)50(54)55)37-58-48(52)33-27-21-17-14-13-16-20-26-32-47-41(4)36-43(62-47)30-24-8-6-2/h35-36,44-45H,5-34,37-39,51H2,1-4H3,(H,54,55)(H,56,57)

> <INCHI_KEY>
OXUOSYSGNWOKPR-UHFFFAOYSA-N

> <FORMULA>
C50H86NO12P

> <MOLECULAR_WEIGHT>
924.207

> <EXACT_MASS>
923.588764211

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
150

> <JCHEM_AVERAGE_POLARIZABILITY>
111.52502075710352

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.51

> <JCHEM_LOGP>
12.040784731074512

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.178408325286326

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680848702881821

> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467850843

> <JCHEM_POLAR_SURFACE_AREA>
197.95999999999998

> <JCHEM_REFRACTIVITY>
251.54340000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.33e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0066178

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

$$$$