Mrv0541 09121201402D          

 40 39  0  0  0  0            999 V2000
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    4.0470    1.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3706    0.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8575    0.6717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8312   -0.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4418   -1.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -0.7401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5125   -0.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1888   -0.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9336   -0.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6099   -0.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2863   -0.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9627   -0.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7101   -0.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3864   -0.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0627   -0.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6929    1.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0836    0.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3402    1.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6638    0.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7572    0.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3665    1.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0442    0.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7205    1.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4640    0.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7509    0.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2219   -1.8902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2219   -1.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0061   -0.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2587   -0.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5823   -0.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3706   -0.1178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
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  3 40  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  6  7  1  0  0  0  0
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 38 39  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033425

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)\C=C\CC\C=C(/C)CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C35H67NO4/c1-4-6-8-10-12-13-14-15-16-18-20-24-29-34(39)35(40)36-32(30-37)33(38)28-25-21-23-27-31(3)26-22-19-17-11-9-7-5-2/h25,27-28,32-34,37-39H,4-24,26,29-30H2,1-3H3,(H,36,40)/b28-25+,31-27+

> <INCHI_KEY>
ZVEQCJWYRWKARO-YUEFSBGFSA-N

> <FORMULA>
C35H67NO4

> <MOLECULAR_WEIGHT>
565.9108

> <EXACT_MASS>
565.507009637

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
74.33080404573226

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(4E,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyhexadecanamide

> <ALOGPS_LOGP>
8.64

> <JCHEM_LOGP>
9.875728838

> <ALOGPS_LOGS>
-6.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.815402977487224

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.792677668300414

> <JCHEM_PKA_STRONGEST_BASIC>
-2.794369914404533

> <JCHEM_POLAR_SURFACE_AREA>
89.79

> <JCHEM_REFRACTIVITY>
172.6665

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.12e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(4E,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyhexadecanamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol

$$$$