Mrv1652305221920462D
43 45 0 0 0 0 999 V2000
-3.1401 -4.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4256 -2.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4323 -4.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0273 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4630 -0.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4256 -4.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4256 -2.8377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2822 -4.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3095 2.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9327 0.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7111 -3.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2822 -3.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1202 0.2957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4101 0.9277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0613 3.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8738 3.6832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1279 1.7029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7792 2.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9966 -2.8377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4041 3.0512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6845 1.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2414 -0.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7111 -1.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7111 -4.0752 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1468 -4.0752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5576 0.7255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4256 -5.3127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1401 -3.2502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9966 -4.4877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4323 -2.8377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1620 -0.4795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2226 0.7844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5310 4.1719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1560 4.4585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6582 2.3349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2166 3.1945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9592 -0.1930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0539 -1.1115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1808 -0.9683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1219 2.2760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2148 1.2142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9667 2.6215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9966 -2.0127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 1 1 0 0 0 0
7 2 1 0 0 0 0
8 3 1 0 0 0 0
9 4 1 0 0 0 0
10 5 1 0 0 0 0
11 7 1 0 0 0 0
12 8 1 0 0 0 0
13 10 1 0 0 0 0
14 13 1 0 0 0 0
16 15 1 0 0 0 0
17 14 1 0 0 0 0
18 9 1 0 0 0 0
18 15 1 0 0 0 0
19 11 1 0 0 0 0
19 12 1 0 0 0 0
20 16 1 0 0 0 0
21 17 1 0 0 0 0
23 2 1 0 0 0 0
23 22 1 0 0 0 0
24 6 2 0 0 0 0
24 11 1 4 0 0 0
25 3 1 0 0 0 0
26 4 1 0 0 0 0
27 6 1 0 0 0 0
28 7 1 0 0 0 0
29 8 1 0 0 0 0
30 12 1 0 0 0 0
31 13 1 0 0 0 0
32 14 1 0 0 0 0
33 15 1 0 0 0 0
34 16 1 0 0 0 0
35 17 1 0 0 0 0
36 20 1 0 0 0 0
37 22 2 0 0 0 0
38 22 1 0 0 0 0
39 5 1 0 0 0 0
39 23 1 0 0 0 0
40 9 1 0 0 0 0
40 20 1 0 0 0 0
41 10 1 0 0 0 0
41 21 1 0 0 0 0
42 18 1 0 0 0 0
42 21 1 0 0 0 0
43 19 1 0 0 0 0
43 23 1 0 0 0 0
M END
> <DATABASE_ID>
FDB021796
> <DATABASE_NAME>
foodb
> <SMILES>
CC(O)=NC1C(O)CC(OCC2OC(OC3C(CO)OC(O)C(O)C3O)C(O)C(O)C2O)(OC1C(O)C(O)CO)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C23H39NO19/c1-6(27)24-11-7(28)2-23(22(37)38,43-19(11)12(30)8(29)3-25)39-5-10-13(31)14(32)17(35)21(41-10)42-18-9(4-26)40-20(36)16(34)15(18)33/h7-21,25-26,28-36H,2-5H2,1H3,(H,24,27)(H,37,38)
> <INCHI_KEY>
TYALNJQZQRNQNQ-UHFFFAOYSA-N
> <FORMULA>
C23H39NO19
> <MOLECULAR_WEIGHT>
633.5511
> <EXACT_MASS>
633.211628071
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_ATOM_COUNT>
82
> <JCHEM_AVERAGE_POLARIZABILITY>
58.94302928690491
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-[(3,4,5-trihydroxy-6-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-2-yl)methoxy]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
> <ALOGPS_LOGP>
-2.81
> <JCHEM_LOGP>
-6.65294957711199
> <ALOGPS_LOGS>
-0.66
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
5.619051917197425
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.928307376853829
> <JCHEM_PKA_STRONGEST_BASIC>
1.9732984382869954
> <JCHEM_POLAR_SURFACE_AREA>
338.57000000000005
> <JCHEM_REFRACTIVITY>
129.12969999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.40e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-[(3,4,5-trihydroxy-6-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-2-yl)methoxy]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB021796
> <GENERIC_NAME>
6'-Sialyllactose
$$$$