Mrv1572004261618572D          

 60 59  0  0  1  0            999 V2000
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   33.6690    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0901   10.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9545    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8046    9.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2400    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8046    9.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5256    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5191    8.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8111    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5191    7.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0966    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336    7.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2336    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6677    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2387    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5243    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8098    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0953    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3809    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6664    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2374    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085    5.4138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.5230    5.0013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    5.0013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9190    7.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2690    7.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    8.3013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    6.6513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.2374    4.5888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 57 39  1  0  0  0  0
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 44 59  1  6  0  0  0
 45 60  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM039921

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H90NO6P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-46(49)47-44(43-53-54(50,51)52)45(48)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h17,19,39,41,44-45,48H,3-16,18,20-38,40,42-43H2,1-2H3,(H,47,49)(H2,50,51,52)/b19-17+,41-39+/t44-,45+/m0/s1

> <INCHI_KEY>
GYHZLVGNXJLGPV-FUMNPDNASA-N

> <FORMULA>
C46H90NO6P

> <MOLECULAR_WEIGHT>
784.201

> <EXACT_MASS>
783.65057662

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
144

> <JCHEM_AVERAGE_POLARIZABILITY>
101.52839274701644

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(17E)-N-[(2S,3R,4E)-3-hydroxy-1-(phosphonooxy)icos-4-en-2-yl]hexacos-17-enimidic acid

> <ALOGPS_LOGP>
10.00

> <JCHEM_LOGP>
15.240354354346794

> <ALOGPS_LOGS>
-7.12

> <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>
233.49890000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.90e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(17E)-N-[(2S,3R,4E)-3-hydroxy-1-(phosphonooxy)icos-4-en-2-yl]hexacos-17-enimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
CerP(d18:1/26:1(17Z))

$$$$