Mrv2104 05262318212D
41 41 0 0 0 0 999 V2000
-5.4379 -0.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7234 0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7234 0.9854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0090 -0.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2945 0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5800 -0.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8656 0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1511 -0.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4366 0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2778 -0.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9923 0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7068 -0.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4213 0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1357 -0.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8502 0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5647 -0.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2791 0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9936 -0.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4319 0.7304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1770 1.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3700 1.6866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1150 2.4712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7290 2.1281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4741 2.9128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5360 1.9566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0880 2.5697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7909 1.1720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5979 1.0005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2389 0.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4938 -0.2257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9418 -0.8388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2743 -1.3238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5293 -2.1084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3543 -2.1084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8392 -2.7758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6092 -1.3238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3938 -1.0688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0444 -2.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3799 -3.5295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3897 -0.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5828 -0.3973 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
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 1 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 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
20 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
19 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 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
31 36 1 0 0 0 0
36 37 1 0 0 0 0
33 38 1 0 0 0 0
38 39 1 0 0 0 0
31 40 1 0 0 0 0
40 41 1 0 0 0 0
M END
> <DATABASE_ID>
NP0338508
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCCCCCCCCCCCCCCC(O)=O.OCC1OC(CO)(OC2OC(CO)C(O)C(O)C2O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1/C16H32O2.C12H22O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h2-15H2,1H3,(H,17,18);4-11,13-20H,1-3H2
> <INCHI_KEY>
XZAGBDSOKNXTDT-UHFFFAOYNA-N
> <FORMULA>
C28H54O13
> <MOLECULAR_WEIGHT>
598.727
> <EXACT_MASS>
598.356441799
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
95
> <JCHEM_AVERAGE_POLARIZABILITY>
30.788804775384165
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol; hexadecanoic acid
> <JCHEM_LOGP>
-4.528834963666666
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.393795156229878
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.841279964942517
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810849127905703
> <JCHEM_POLAR_SURFACE_AREA>
189.52999999999997
> <JCHEM_REFRACTIVITY>
68.7741
> <JCHEM_ROTATABLE_BOND_COUNT>
19
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
granulated sugar; palmitic acid
> <JCHEM_VEBER_RULE>
0
$$$$