Mrv1652303032023572D          

 66 67  0  0  0  0            999 V2000
   -5.4419  -21.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8544  -20.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6749  -20.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1598  -21.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9803  -21.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4652  -22.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2857  -21.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3024  -20.2720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5487  -20.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8342  -20.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1198  -20.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4053  -20.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6908  -20.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9763  -20.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2619  -20.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4526  -20.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1671  -20.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8815  -20.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5960  -20.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3105  -20.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0250  -20.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7394  -20.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7394  -19.3701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4539  -20.6076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1684  -20.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8828  -20.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8828  -21.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5973  -21.8451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5973  -22.6701    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.4223  -22.6701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5973  -23.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8828  -23.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8828  -24.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1684  -25.1451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5973  -25.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3118  -24.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5973  -20.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3118  -20.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3118  -21.4326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0263  -20.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7407  -20.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4552  -20.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1697  -20.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8841  -20.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5986  -20.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3131  -20.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0276  -20.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7420  -20.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4565  -20.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1710  -20.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8854  -20.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5999  -20.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6861  -19.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0730  -18.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4931  -19.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9056  -19.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7261  -20.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0617  -20.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8821  -20.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2177  -21.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0382  -21.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3536  -20.5306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6349  -21.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0218  -21.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7723  -22.6701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5973  -25.9701    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
  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
 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  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 26 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 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  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 56 62  1  0  0  0  0
  9 63  2  0  0  0  0
 63 64  1  0  0  0  0
 63  1  1  0  0  0  0
 62 52  1  0  0  0  0
 65 29  1  0  0  0  0
 66 35  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0066187

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCC1=CC(C)=C(CCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CCCCCCCCCCCCC2=C(C)C=C(CCCCC)O2)O1

> <INCHI_IDENTIFIER>
InChI=1S/C52H90NO12P/c1-5-7-25-31-44-37-42(3)48(63-44)33-27-21-17-13-9-11-15-19-23-29-35-50(54)60-39-46(40-61-66(58,59)62-41-47(53)52(56)57)65-51(55)36-30-24-20-16-12-10-14-18-22-28-34-49-43(4)38-45(64-49)32-26-8-6-2/h37-38,46-47H,5-36,39-41,53H2,1-4H3,(H,56,57)(H,58,59)

> <INCHI_KEY>
LUYJPEARXISGBN-UHFFFAOYSA-N

> <FORMULA>
C52H90NO12P

> <MOLECULAR_WEIGHT>
952.261

> <EXACT_MASS>
951.62006434

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
156

> <JCHEM_AVERAGE_POLARIZABILITY>
114.7523859731677

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.75

> <JCHEM_LOGP>
12.929922061020662

> <ALOGPS_LOGS>
-5.50

> <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>
260.7454000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.04e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0066187

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

$$$$