Mrv1572004261620162D          

 50 49  0  0  1  0            999 V2000
    4.7586   -4.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730   -5.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -4.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020   -5.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164   -4.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309   -5.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454   -4.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599   -5.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743   -4.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888   -5.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033   -4.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033   -3.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177   -3.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177   -2.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322   -2.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322   -1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467   -0.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467   -0.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612    0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9046    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901    3.5724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4756    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4756    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901    2.7474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6190    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743   -3.8526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888   -5.9151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    4.8099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    3.1599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901    4.3974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612    4.3974    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
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 16  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  2  0  0  0  0
 36 34  1  0  0  0  0
 38 37  1  0  0  0  0
 39 35  1  0  0  0  0
 39 38  1  0  0  0  0
 40 36  1  0  0  0  0
 38 41  1  1  0  0  0
 41 40  2  0  0  0  0
 42 37  1  0  0  0  0
 39 43  1  1  0  0  0
 40 44  1  4  0  0  0
 45 17  1  0  0  0  0
 46 18  1  0  0  0  0
 47 33  1  0  0  0  0
 48 35  1  0  0  0  0
 38 49  1  1  0  0  0
 39 50  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM040472

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCCCCC)=C(\[H])CCCCCCCCCCCC(O)=N[C@@]([H])(CO)[C@]([H])(O)C([H])=C([H])CCCCCCCCCCCCC

> <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)/b18-17+,35-33+/t38-,39+/m0/s1

> <INCHI_KEY>
YHMJTZZWEXBHQK-SEIXYVLNSA-N

> <FORMULA>
C40H77NO3

> <MOLECULAR_WEIGHT>
620.06

> <EXACT_MASS>
619.590345343

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
84.22091306395279

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
10.33

> <JCHEM_LOGP>
13.990449604000002

> <ALOGPS_LOGS>
-7.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.105440797003997

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.162542351245055

> <JCHEM_PKA_STRONGEST_BASIC>
3.0771131936610283

> <JCHEM_POLAR_SURFACE_AREA>
73.05000000000001

> <JCHEM_REFRACTIVITY>
195.02000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.02e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

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

$$$$