Mrv0541 02231220492D
58 61 0 0 1 0 999 V2000
18.2451 -5.4959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.5306 -6.7334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3871 -5.4959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.3885 -6.7334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.6741 -7.9710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6727 -6.7334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3871 -7.1459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.2451 -7.1459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.6741 -4.6710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.1029 -9.6210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9583 -4.6710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5293 -5.4959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.3885 -10.8584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.5306 -8.3835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5293 -7.1459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.8175 -5.9084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.1029 -7.1459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.5319 -10.4460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.5319 -12.0960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2438 -8.3835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.1029 -12.9210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.6741 -10.4460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.2451 -4.6710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.5319 -7.9710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.9595 -8.3835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8161 -4.6710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.1017 -5.9084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8161 -5.4959 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.5306 -5.9084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9595 -5.9084 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.1017 -6.7334 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.8161 -7.1459 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.9595 -6.7334 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.6741 -5.4959 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.6741 -7.1459 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.3885 -5.9084 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.6727 -5.9084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9583 -5.4959 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.2438 -5.9084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8161 -7.9710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2438 -6.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3885 -8.3835 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.9583 -7.1459 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.3885 -9.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1029 -5.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1029 -7.9710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1029 -10.4460 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
21.8175 -10.8584 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.5306 -4.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9583 -7.9710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8175 -11.6834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1029 -12.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6741 -9.6210 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
20.3885 -11.6834 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
21.8175 -8.3835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5306 -3.4335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6741 -12.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9595 -9.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 6 0 0 0
30 1 1 1 0 0 0
2 29 1 0 0 0 0
2 32 1 0 0 0 0
3 27 1 6 0 0 0
3 37 1 6 0 0 0
4 35 1 0 0 0 0
4 36 1 0 0 0 0
35 5 1 1 0 0 0
5 42 1 0 0 0 0
6 37 1 0 0 0 0
6 43 1 0 0 0 0
31 7 1 1 0 0 0
33 8 1 6 0 0 0
34 9 1 1 0 0 0
10 44 1 6 0 0 0
47 10 1 1 0 0 0
38 11 1 1 0 0 0
12 39 1 6 0 0 0
13 47 1 0 0 0 0
13 54 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 6 0 0 0
16 45 1 0 0 0 0
17 46 1 6 0 0 0
48 18 1 1 0 0 0
19 51 1 6 0 0 0
20 50 1 0 0 0 0
21 52 1 6 0 0 0
53 22 1 1 0 0 0
23 49 2 0 0 0 0
24 55 1 0 0 0 0
25 58 2 0 0 0 0
28 26 1 1 0 0 0
26 49 1 0 0 0 0
27 28 1 0 0 0 0
27 31 1 0 0 0 0
28 29 1 0 0 0 0
30 33 1 0 0 0 0
30 34 1 0 0 0 0
31 32 1 0 0 0 0
32 40 1 6 0 0 0
33 35 1 0 0 0 0
34 36 1 0 0 0 0
36 45 1 1 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 41 1 0 0 0 0
41 43 1 0 0 0 0
42 44 1 0 0 0 0
42 46 1 6 0 0 0
43 50 1 6 0 0 0
44 53 1 0 0 0 0
46 55 1 0 0 0 0
47 48 1 0 0 0 0
48 51 1 0 0 0 0
49 56 1 0 0 0 0
51 52 1 0 0 0 0
52 54 1 0 0 0 0
53 58 1 0 0 0 0
54 57 1 6 0 0 0
M END
> <DATABASE_ID>
FDB024035
> <DATABASE_NAME>
foodb
> <SMILES>
C[C@@H]1O[C@@H](OC([C@@H](O)C=O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OC3O[C@H](CO)[C@@H](O)C(OC4O[C@H](CO)C(O)C(O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)C(O)CO)[C@@H](O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C32H55NO25/c1-8-16(42)20(46)22(48)30(51-8)55-25(10(40)3-34)26(11(41)4-35)56-32-24(50)28(19(45)14(7-38)54-32)58-29-15(33-9(2)39)27(18(44)13(6-37)52-29)57-31-23(49)21(47)17(43)12(5-36)53-31/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>
TVVLIFCVJJSLBL-SEHWTJTBSA-N
> <FORMULA>
C32H55NO25
> <MOLECULAR_WEIGHT>
853.7708
> <EXACT_MASS>
853.306316315
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_AVERAGE_POLARIZABILITY>
81.0442144068706
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-[(3R,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(3R,5R)-1,2,5-trihydroxy-6-oxo-4-{[(2S,3S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexan-3-yl]oxy}oxan-4-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(3R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]acetamide
> <ALOGPS_LOGP>
-2.23
> <JCHEM_LOGP>
-9.892828372666663
> <ALOGPS_LOGS>
-0.92
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.71249389501138
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.370465382798178
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6765056448425852
> <JCHEM_POLAR_SURFACE_AREA>
423.46000000000004
> <JCHEM_REFRACTIVITY>
176.55639999999988
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.03e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-[(3R,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(3R,5R)-1,2,5-trihydroxy-6-oxo-4-{[(2S,3S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexan-3-yl]oxy}oxan-4-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(3R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]acetamide
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB024035
> <GENERIC_NAME>
Lacto-N-fucopentaose V
$$$$