Mrv1652303032023562D          

 61 62  0  0  0  0            999 V2000
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   -4.9631  -16.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2685  -17.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5739  -17.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3944  -17.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4111  -16.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3439  -16.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    6.3452  -16.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6307  -20.9519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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   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
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   15.5101  -15.7244    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
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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 60 27  1  0  0  0  0
 61 33  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0066175

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCC1=CC(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/C47H80NO12P/c1-6-8-20-26-39-32-36(3)42(58-39)27-22-16-12-10-11-13-18-24-30-45(49)55-33-40(34-56-61(53,54)57-35-41(48)47(51)52)59-46(50)31-25-19-15-14-17-23-29-44-38(5)37(4)43(60-44)28-21-9-7-2/h32,40-41H,6-31,33-35,48H2,1-5H3,(H,51,52)(H,53,54)

> <INCHI_KEY>
IPWBICZOTGTXRK-UHFFFAOYSA-N

> <FORMULA>
C47H80NO12P

> <MOLECULAR_WEIGHT>
882.126

> <EXACT_MASS>
881.541814018

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
141

> <JCHEM_AVERAGE_POLARIZABILITY>
104.16966924973772

> <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-methyl-5-pentylfuran-2-yl)undecanoyl]oxy}propoxy)(hydroxy)phosphoryl]oxy}propanoic acid

> <ALOGPS_LOGP>
3.95

> <JCHEM_LOGP>
10.775929264526496

> <ALOGPS_LOGS>
-5.43

> <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>
238.18060000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.26e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0066175

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

$$$$