Mrv1572004271600342D          

 62 61  0  0  1  0            999 V2000
   24.6828    0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5355    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6828    1.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3973    1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3973    2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6789    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1118    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3934    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1118    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1079    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8262    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.8262    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.1118    6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.6828    6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9684    6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5368    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2539    6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2539    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2513    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5394    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9658    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5394    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6802    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8249    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3947    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1105    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1092    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9671    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2526    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7756    5.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2526    4.2868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.6006    5.6349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.3960    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8237    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0131    6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0131    4.9204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3960    3.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8237    5.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6006    7.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8381    6.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5381    7.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    6.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6815    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5381    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3631    6.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5381    3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5381    6.3493    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.3973    4.2868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.5407    3.8743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3973    5.1118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.8262    6.7618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6828    5.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9684    7.5868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8249    5.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9671    4.6993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.3493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
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  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
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 36 61  1  6  0  0  0
 37 62  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM040876

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCC(=O)OC[C@]([H])(COP(O)(=O)OC[C@]([H])(N)C(O)=O)OC(=O)CCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C40H70NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-23-25-27-29-31-38(42)48-33-36(34-49-52(46,47)50-35-37(41)40(44)45)51-39(43)32-30-28-26-24-21-14-12-10-8-6-4-2/h11,13,16-17,19-20,23,25,36-37H,3-10,12,14-15,18,21-22,24,26-35,41H2,1-2H3,(H,44,45)(H,46,47)/b13-11+,17-16+,20-19+,25-23+/t36-,37+/m1/s1

> <INCHI_KEY>
MREPAPYBBMQUGH-AXJWGJDRSA-N

> <FORMULA>
C40H70NO10P

> <MOLECULAR_WEIGHT>
755.971

> <EXACT_MASS>
755.473734456

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
85.8678142274272

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-({hydroxy[(2R)-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyloxy]-2-(tetradecanoyloxy)propoxy]phosphoryl}oxy)propanoic acid

> <ALOGPS_LOGP>
4.53

> <JCHEM_LOGP>
8.934957468899379

> <ALOGPS_LOGS>
-6.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.1783960156553763

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680339991784574

> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467850063

> <JCHEM_POLAR_SURFACE_AREA>
171.67999999999998

> <JCHEM_REFRACTIVITY>
210.50220000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[hydroxy((2R)-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyloxy]-2-(tetradecanoyloxy)propoxy)phosphoryl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PS(20:4(5Z,8Z,11Z,14Z)/14:0)

$$$$