Mrv0541 02241208272D          

 49 49  0  0  0  0            999 V2000
    4.3610   -0.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6674    0.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9169   -0.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2232    0.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2232    1.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9169    1.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9169    2.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2232    2.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4740    2.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7789    2.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0894    2.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0894    1.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7789    1.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7234    0.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0297   -0.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7206    0.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0093    0.9619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1951   -3.3503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9985   -3.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9130   -4.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7191   -5.0547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4332   -3.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6271   -3.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7191   -2.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451   -2.0971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9985   -1.2896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9130   -2.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1951   -2.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7206   -1.5214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4144   -1.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4740   -0.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1635    0.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   -0.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   -1.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9156    5.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1705    4.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4728    5.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2709    4.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9740    5.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7151    4.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4182    4.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2027    4.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6078    3.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2027    3.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6078    2.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2027    1.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6078    0.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3610   -0.3074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6147    4.6401    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
  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
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 47  1  0  0  0  0
 35 36  1  0  0  0  0
 35 49  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027117

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C/CC\C=C/CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C39H73NO9/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-32(42)31(30-48-39-37(46)36(45)35(44)34(29-41)49-39)40-38(47)33(43)28-26-24-22-20-17-14-12-10-8-6-4-2/h18-19,25,27,31-37,39,41-46H,3-17,20-24,26,28-30H2,1-2H3,(H,40,47)/b19-18-,27-25-

> <INCHI_KEY>
NHVGKAGJOWJYCD-VFRXEOFNSA-N

> <FORMULA>
C39H73NO9

> <MOLECULAR_WEIGHT>
699.9982

> <EXACT_MASS>
699.528532939

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
84.93448379699063

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.36

> <JCHEM_LOGP>
7.416963255666668

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.652249813214226

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.058321317608645

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834177627976

> <JCHEM_POLAR_SURFACE_AREA>
168.94

> <JCHEM_REFRACTIVITY>
196.1968

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.47e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
AS 1-2

$$$$