Mrv1652303032023562D          

 62 63  0  0  0  0            999 V2000
   -5.1448  -20.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5573  -19.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3778  -19.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8627  -20.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6832  -19.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0053  -18.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2516  -19.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5371  -18.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8227  -19.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1082  -18.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3937  -19.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6792  -18.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0352  -19.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7497  -18.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4642  -19.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1786  -18.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8931  -19.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076  -18.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076  -17.9724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3221  -19.2099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0365  -18.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7510  -19.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7510  -20.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4655  -20.4474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4655  -21.2724    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.2905  -21.2724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4655  -22.0974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7510  -22.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7510  -23.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0365  -23.7474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4655  -23.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1799  -23.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4655  -18.7974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1799  -19.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1799  -20.0349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8944  -18.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6089  -19.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3233  -18.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   13.6102  -18.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   16.5543  -17.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9412  -17.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3613  -17.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7738  -18.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5942  -18.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9298  -19.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7503  -19.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0858  -20.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9063  -20.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2217  -19.1329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3378  -20.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7247  -20.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6405  -21.2724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4655  -24.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  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  2  0  0  0  0
 18 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  2  0  0  0  0
 25 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
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 22 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 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
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 52 58  1  0  0  0  0
  7 59  2  0  0  0  0
 59 60  1  0  0  0  0
 59  1  1  0  0  0  0
 58 48  1  0  0  0  0
 61 25  1  0  0  0  0
 62 31  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0066169

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H82NO12P/c1-5-7-22-28-41-34-39(4)45(60-41)30-24-18-14-10-8-9-11-17-21-26-32-47(51)61-42(36-57-62(54,55)58-37-43(49)48(52)53)35-56-46(50)31-25-20-16-13-12-15-19-23-29-44-38(3)33-40(59-44)27-6-2/h33-34,42-43H,5-32,35-37,49H2,1-4H3,(H,52,53)(H,54,55)

> <INCHI_KEY>
FUCIXBUFKPENQV-UHFFFAOYSA-N

> <FORMULA>
C48H82NO12P

> <MOLECULAR_WEIGHT>
896.153

> <EXACT_MASS>
895.557464082

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
144

> <JCHEM_AVERAGE_POLARIZABILITY>
106.34098670124042

> <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-propylfuran-2-yl)undecanoyl]oxy}propoxy)phosphoryl]oxy}propanoic acid

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
11.151647397634882

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.178408327611903

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.468084879898309

> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467850843

> <JCHEM_POLAR_SURFACE_AREA>
197.95999999999998

> <JCHEM_REFRACTIVITY>
242.34140000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.45e-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-propylfuran-2-yl)undecanoyl]oxy}propoxy)phosphoryl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0066169

> <GENERIC_NAME>
PS(MonoMe(11,3)/MonoMe(13,5))

$$$$