Mrv1572004261618562D          

 56 55  0  0  1  0            999 V2000
    3.8526   10.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5736    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526    9.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8591    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671    9.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1447    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671    8.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4302    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816    7.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7157    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816    7.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0012    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961    6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2868    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961    5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5723    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8578    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1434    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4289    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7144    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9999    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2855    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    4.6993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.8565    4.2868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    4.2868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2526    6.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6026    6.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    7.5868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    5.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    6.7618    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    5.9368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961    4.2868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2855    3.4618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710    5.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565    5.1118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710    3.8743    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
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  6  4  1  0  0  0  0
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  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
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 12 10  1  0  0  0  0
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 24 23  1  0  0  0  0
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 50 48  2  0  0  0  0
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 51 17  1  0  0  0  0
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 53 35  1  0  0  0  0
 54 37  1  0  0  0  0
 40 55  1  6  0  0  0
 41 56  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM039919

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCCCCC)=C(\[H])CCCCCCCCCCCCCC(O)=N[C@@]([H])(COP(O)(O)=O)[C@]([H])(O)C(\[H])=C(/[H])CCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C42H82NO6P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(45)43-40(39-49-50(46,47)48)41(44)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,35,37,40-41,44H,3-16,19-34,36,38-39H2,1-2H3,(H,43,45)(H2,46,47,48)/b18-17+,37-35+/t40-,41+/m0/s1

> <INCHI_KEY>
RURFWJXZZZCIOZ-IIJDMBFPSA-N

> <FORMULA>
C42H82NO6P

> <MOLECULAR_WEIGHT>
728.093

> <EXACT_MASS>
727.587976362

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
93.27657975440573

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(15E)-N-[(2S,3R,4E)-3-hydroxy-1-(phosphonooxy)octadec-4-en-2-yl]tetracos-15-enimidic acid

> <ALOGPS_LOGP>
9.67

> <JCHEM_LOGP>
13.462079694346798

> <ALOGPS_LOGS>
-6.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.886176172023582

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2716204129321387

> <JCHEM_PKA_STRONGEST_BASIC>
2.9433038368489246

> <JCHEM_POLAR_SURFACE_AREA>
119.58000000000003

> <JCHEM_REFRACTIVITY>
215.09490000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.49e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(15E)-N-[(2S,3R,4E)-3-hydroxy-1-(phosphonooxy)octadec-4-en-2-yl]tetracos-15-enimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
CerP(d18:1/24:1(15Z))

$$$$