Mrv0541 02251205422D          

 46 45  0  0  1  0            999 V2000
    0.7087    9.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4714    8.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5804    8.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3431    7.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4520    6.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147    6.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237    5.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0864    5.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953    4.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9580    4.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6117    4.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3744    4.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4834    3.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2461    3.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3550    2.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1177    2.2513    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2267    1.4336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7715    2.7546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6625    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3162    4.0756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5341    2.4401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1879    2.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0789    3.7611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9506    2.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6043    3.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3670    2.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0207    3.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7834    3.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4372    3.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1998    3.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8536    3.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6163    3.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2700    3.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0327    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6864    4.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4491    3.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1029    4.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8655    3.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9745    3.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7372    2.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8462    1.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6088    1.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7178    0.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4805    0.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4640    1.7481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252    3.2579    0.0000 H   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  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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 16 45  1  1  0  0  0
 18 46  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB028445

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@](O)(C=CCCCCCCCCCCCCC)[C@]([H])(CO)NC(=O)CCCCCCCCCCCC=CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C40H77NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-40(44)41-38(37-42)39(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h17-18,33,35,38-39,42-43H,3-16,19-32,34,36-37H2,1-2H3,(H,41,44)/t38-,39+/m0/s1

> <INCHI_KEY>
YHMJTZZWEXBHQK-ZESVVUHVSA-N

> <FORMULA>
C40H77NO3

> <MOLECULAR_WEIGHT>
620.0443

> <EXACT_MASS>
619.590345335

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
84.89836607672925

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]docos-13-enamide

> <ALOGPS_LOGP>
10.28

> <JCHEM_LOGP>
13.170845477

> <ALOGPS_LOGS>
-7.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.235174526466391

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.619749059447084

> <JCHEM_PKA_STRONGEST_BASIC>
0.01986668903336941

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
194.4983

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.87e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]docos-13-enamide

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB028445

> <GENERIC_NAME>
Cer(d18:1/22:1(13Z))

$$$$