Mrv0541 02241207412D
48 48 0 0 0 0 999 V2000
4.3607 -0.3075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6672 0.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9166 -0.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2230 0.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2230 1.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9166 1.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9166 2.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2230 2.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4738 2.3504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7789 2.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0894 2.3504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0894 1.4820 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
-0.0299 -0.1923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7207 0.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0092 0.9618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1950 -3.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9984 -3.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9130 -4.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7190 -5.0543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4330 -3.7998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6269 -3.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7190 -2.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3450 -2.0969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9984 -1.2896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9130 -2.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1950 -2.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7207 -1.5212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4142 -1.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4738 -0.3075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1634 0.0976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9165 -0.3075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9165 -1.1758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9155 5.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1704 4.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4727 5.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2710 4.6113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9739 5.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7150 4.5856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4181 4.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2024 4.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6074 3.8501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2024 3.0995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6074 2.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2024 1.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6074 0.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3607 -0.3075 0.0000 O 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
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>
FDB010766
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C/CC\C=C/CCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C38H71NO9/c1-3-5-7-9-11-13-15-16-17-19-20-22-24-26-31(41)30(29-47-38-36(45)35(44)34(43)33(28-40)48-38)39-37(46)32(42)27-25-23-21-18-14-12-10-8-6-4-2/h17,19,24,26,30-36,38,40-45H,3-16,18,20-23,25,27-29H2,1-2H3,(H,39,46)/b19-17-,26-24-
> <INCHI_KEY>
DSCPFMRUDHIMNW-RBIAQBDQSA-N
> <FORMULA>
C38H71NO9
> <MOLECULAR_WEIGHT>
685.9716
> <EXACT_MASS>
685.512882875
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_AVERAGE_POLARIZABILITY>
82.69159322320397
> <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]tetradecanamide
> <ALOGPS_LOGP>
6.06
> <JCHEM_LOGP>
6.972394590666669
> <ALOGPS_LOGS>
-5.19
> <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>
191.5958
> <JCHEM_ROTATABLE_BOND_COUNT>
30
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.44e-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]tetradecanamide
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB010766
> <GENERIC_NAME>
AS 1-1
$$$$