Mrv0541 02231220442D
58 61 0 0 1 0 999 V2000
17.7065 -8.7098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.7065 -6.2347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2774 -8.7098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1353 -7.0597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2774 -11.1847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4689 -5.5202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.8498 -8.2973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8485 -11.1847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.7065 -9.5347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8485 -9.5347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1353 -9.5347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5315 -4.8059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.5643 -6.2347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.7065 -3.3769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.9931 -7.0597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0564 -3.3769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.9931 -8.7098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.7065 -12.0097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8189 -4.0913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5630 -8.2973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4195 -12.0097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2774 -12.0097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8485 -13.6598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2774 -13.6598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7051 -13.2473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2774 -7.0597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.7065 -7.0597 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.4209 -7.4722 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.9920 -7.4722 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.9920 -8.2973 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.4209 -8.2973 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.2774 -9.5347 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.9920 -9.9472 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.5630 -9.9472 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.2940 -5.5202 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.8498 -7.4722 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.1353 -8.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9920 -10.7722 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.7065 -4.8059 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.5630 -10.7722 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.5643 -7.0597 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.2940 -4.0913 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
21.2788 -7.4722 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.4689 -4.0913 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.0564 -4.8059 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
21.2788 -8.2973 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.5643 -8.7098 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.7065 -11.1847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5630 -7.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8485 -12.0097 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.2314 -4.8058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5643 -9.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1341 -12.4222 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.5630 -12.4222 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.8485 -7.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1341 -13.2473 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.5630 -13.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4195 -13.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
1 31 1 0 0 0 0
27 2 1 1 0 0 0
35 2 1 6 0 0 0
30 3 1 1 0 0 0
32 3 1 1 0 0 0
28 4 1 6 0 0 0
36 4 1 1 0 0 0
5 38 1 0 0 0 0
5 40 1 0 0 0 0
6 35 1 0 0 0 0
6 45 1 0 0 0 0
7 36 1 0 0 0 0
7 47 1 0 0 0 0
40 8 1 1 0 0 0
50 8 1 6 0 0 0
33 9 1 1 0 0 0
34 10 1 6 0 0 0
11 37 1 0 0 0 0
39 12 1 1 0 0 0
41 13 1 1 0 0 0
42 14 1 6 0 0 0
43 15 1 6 0 0 0
44 16 1 6 0 0 0
46 17 1 6 0 0 0
18 48 1 0 0 0 0
19 51 1 0 0 0 0
20 49 2 0 0 0 0
53 21 1 1 0 0 0
54 22 1 6 0 0 0
56 23 1 1 0 0 0
24 57 1 0 0 0 0
25 58 2 0 0 0 0
29 26 1 6 0 0 0
26 49 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
28 31 1 0 0 0 0
29 30 1 0 0 0 0
31 37 1 1 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
33 38 1 0 0 0 0
34 40 1 0 0 0 0
35 39 1 0 0 0 0
36 41 1 0 0 0 0
38 48 1 1 0 0 0
39 42 1 0 0 0 0
41 43 1 0 0 0 0
42 44 1 0 0 0 0
43 46 1 0 0 0 0
44 45 1 0 0 0 0
45 51 1 6 0 0 0
46 47 1 0 0 0 0
47 52 1 6 0 0 0
49 55 1 0 0 0 0
50 53 1 0 0 0 0
50 54 1 0 0 0 0
53 56 1 0 0 0 0
54 57 1 0 0 0 0
56 58 1 0 0 0 0
M END
> <DATABASE_ID>
FDB023979
> <DATABASE_NAME>
foodb
> <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C32H55NO25/c1-8-16(42)20(46)22(48)30(51-8)56-26-14(7-38)54-29(15(33-9(2)39)27(26)57-31-23(49)21(47)18(44)12(5-36)52-31)58-28-19(45)13(6-37)53-32(24(28)50)55-25(11(41)4-35)17(43)10(40)3-34/h3,8,10-32,35-38,40-50H,4-7H2,1-2H3,(H,33,39)/t8-,10-,11+,12+,13+,14+,15+,16+,17+,18-,19-,20+,21-,22-,23+,24+,25+,26+,27+,28-,29-,30-,31-,32-/m0/s1
> <INCHI_KEY>
FKADDOYBRRMBPP-QKPOUJQKSA-N
> <FORMULA>
C32H55NO25
> <MOLECULAR_WEIGHT>
853.7708
> <EXACT_MASS>
853.306316315
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_AVERAGE_POLARIZABILITY>
81.31637376795038
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]acetamide
> <ALOGPS_LOGP>
-2.21
> <JCHEM_LOGP>
-9.892828372666663
> <ALOGPS_LOGS>
-0.91
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.73571907438482
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.40925106610693
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786211379015414
> <JCHEM_POLAR_SURFACE_AREA>
423.46000000000004
> <JCHEM_REFRACTIVITY>
176.55639999999985
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.06e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]acetamide
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB023979
> <GENERIC_NAME>
Lacto-N-fucopentaose-2
$$$$