Mrv1652303032023532D          

 62 63  0  0  0  0            999 V2000
   -7.1983  -19.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8627  -19.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0422  -19.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7067  -18.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8862  -18.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5506  -17.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9631  -16.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7836  -16.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4111  -16.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5826  -15.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6574  -16.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9429  -16.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2285  -16.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5140  -16.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7995  -16.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0851  -16.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6294  -16.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3439  -16.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0584  -16.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7728  -16.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4873  -16.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2018  -16.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2018  -15.1769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9162  -16.4144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6307  -16.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3452  -16.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3452  -17.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0597  -17.6519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0597  -18.4769    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.8847  -18.4769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0597  -19.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3452  -19.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3452  -20.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6307  -20.9519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0597  -20.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7741  -20.5394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0597  -16.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7741  -16.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7741  -17.2394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4886  -16.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2031  -16.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9175  -16.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6320  -16.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3465  -16.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0609  -16.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7754  -16.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4899  -16.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2044  -16.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2906  -15.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6775  -14.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0976  -15.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4331  -14.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5101  -15.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3305  -15.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6661  -16.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4866  -16.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8221  -17.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6426  -17.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9580  -16.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7436  -17.2349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2347  -18.4769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0597  -21.7769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  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
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 42 43  1  0  0  0  0
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 44 45  1  0  0  0  0
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 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  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
 57 58  1  0  0  0  0
 53 59  1  0  0  0  0
 11 60  1  0  0  0  0
 60  6  1  0  0  0  0
 59 48  1  0  0  0  0
 61 29  1  0  0  0  0
 62 35  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0066130

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCC1=C(C)C(C)=C(CCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CCCCCCCCC2=C(C)C(C)=C(CCCCC)O2)O1

> <INCHI_IDENTIFIER>
InChI=1S/C48H82NO12P/c1-7-9-21-27-42-36(3)38(5)44(60-42)29-23-17-13-11-12-14-19-25-31-46(50)56-33-40(34-57-62(54,55)58-35-41(49)48(52)53)59-47(51)32-26-20-16-15-18-24-30-45-39(6)37(4)43(61-45)28-22-10-8-2/h40-41H,7-35,49H2,1-6H3,(H,52,53)(H,54,55)

> <INCHI_KEY>
MZCHQUPJRSRWTG-UHFFFAOYSA-N

> <FORMULA>
C48H82NO12P

> <MOLECULAR_WEIGHT>
896.153

> <EXACT_MASS>
895.557464082

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
144

> <JCHEM_AVERAGE_POLARIZABILITY>
106.64360950794061

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-{[(2-{[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyl]oxy}-3-{[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyl]oxy}propoxy)(hydroxy)phosphoryl]oxy}propanoic acid

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
11.289348457846812

> <ALOGPS_LOGS>
-5.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.1784112376523947

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680969050584411

> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467851028

> <JCHEM_POLAR_SURFACE_AREA>
197.95999999999998

> <JCHEM_REFRACTIVITY>
243.22180000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-[(2-{[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyl]oxy}-3-{[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyl]oxy}propoxy(hydroxy)phosphoryl)oxy]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0066130

> <GENERIC_NAME>
PS(DiMe(11,5)/DiMe(9,5))

$$$$