Mrv1652309082212552D          

 49 49  0  0  1  0            999 V2000
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  -12.1460    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.4315    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0026   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2881   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 C   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
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0266542

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC(O)=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CC\C=C/CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C40H75NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(43)33(32-48-40-39(47)38(46)37(45)35(31-42)49-40)41-36(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19,21,27,29,33-35,37-40,42-43,45-47H,3-18,20,22-26,28,30-32H2,1-2H3,(H,41,44)/b21-19-,29-27+/t33-,34+,35+,37+,38-,39+,40+/m0/s1

> <INCHI_KEY>
VCLOTRNDBUPTQD-BASWENMZSA-N

> <FORMULA>
C40H75NO8

> <MOLECULAR_WEIGHT>
698.039

> <EXACT_MASS>
697.549268379

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
87.53676585239808

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3R,4E,8Z)-3-hydroxy-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,8-dien-2-yl]hexadecanimidic acid

> <JCHEM_LOGP>
9.552201968333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.20613260899068

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.821713405049047

> <JCHEM_PKA_STRONGEST_BASIC>
2.700468823205439

> <JCHEM_POLAR_SURFACE_AREA>
152.20000000000002

> <JCHEM_REFRACTIVITY>
199.82730000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3R,4E,8Z)-3-hydroxy-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,8-dien-2-yl]hexadecanimidic acid

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0266542

> <GENERIC_NAME>
n-[(2s,3r,4e,8z)-3-hydroxy-1-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,8-dien-2-yl]hexadecanimidic acid

$$$$