Mrv0541 02231220442D
43 45 0 0 1 0 999 V2000
19.3169 -5.6472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.6024 -7.7096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8879 -6.4722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7458 -5.6472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7445 -6.8847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0301 -5.6472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7458 -6.4722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7458 -8.1221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.3169 -3.9971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7458 -3.1722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.1748 -3.9971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3157 -7.7096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8867 -6.8847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8867 -5.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7445 -5.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.6024 -9.3595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8879 -5.6472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8879 -8.1221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8879 -3.9971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.3169 -6.4722 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
20.0314 -6.8847 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.6024 -6.8847 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
20.0314 -7.7096 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.3169 -8.1221 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.0314 -5.2346 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
20.0314 -4.4096 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
20.7458 -3.9971 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
21.4602 -4.4096 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.4591 -6.4722 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
21.4602 -5.2346 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.1735 -6.8847 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.0301 -6.4722 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.3157 -6.8847 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.6011 -6.4722 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.6011 -5.6472 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.3157 -5.2346 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.4591 -5.6472 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.3169 -8.9471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1748 -5.6472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1735 -5.2346 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.1735 -7.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3157 -4.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1735 -4.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20 1 1 6 0 0 0
25 1 1 1 0 0 0
2 22 1 0 0 0 0
2 24 1 0 0 0 0
22 3 1 6 0 0 0
31 3 1 1 0 0 0
4 25 1 0 0 0 0
4 30 1 0 0 0 0
29 5 1 1 0 0 0
32 5 1 1 0 0 0
6 32 1 0 0 0 0
6 36 1 0 0 0 0
21 7 1 1 0 0 0
23 8 1 1 0 0 0
26 9 1 1 0 0 0
27 10 1 6 0 0 0
28 11 1 6 0 0 0
33 12 1 1 0 0 0
34 13 1 6 0 0 0
35 14 1 6 0 0 0
37 15 1 6 0 0 0
16 38 1 0 0 0 0
40 17 1 1 0 0 0
18 41 2 0 0 0 0
19 43 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
24 38 1 1 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
29 37 1 0 0 0 0
30 39 1 6 0 0 0
31 41 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
35 36 1 0 0 0 0
36 42 1 6 0 0 0
37 40 1 0 0 0 0
40 43 1 0 0 0 0
M END
> <DATABASE_ID>
FDB023987
> <DATABASE_NAME>
foodb
> <SMILES>
C[C@@H]1O[C@@H](O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)C=O)[C@@H](O)[C@H](O)[C@@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C24H42O19/c1-6-11(29)15(33)18(36)22(38-6)42-20(13(31)8(28)3-25)10(5-27)41-24-21(17(35)14(32)9(4-26)40-24)43-23-19(37)16(34)12(30)7(2)39-23/h5-26,28-37H,3-4H2,1-2H3/t6-,7-,8+,9+,10-,11+,12+,13+,14-,15+,16+,17-,18-,19-,20+,21+,22-,23-,24+/m0/s1
> <INCHI_KEY>
BRHHWBDLMUBZQQ-JZEMXWCPSA-N
> <FORMULA>
C24H42O19
> <MOLECULAR_WEIGHT>
634.5789
> <EXACT_MASS>
634.232029162
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_AVERAGE_POLARIZABILITY>
59.57611084626709
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3S,4R,5R)-2-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,5,6-trihydroxy-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexanal
> <ALOGPS_LOGP>
-2.03
> <JCHEM_LOGP>
-6.787047566666666
> <ALOGPS_LOGS>
-0.73
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.109707958990866
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.660190555655097
> <JCHEM_PKA_STRONGEST_BASIC>
-3.648674669231178
> <JCHEM_POLAR_SURFACE_AREA>
315.21
> <JCHEM_REFRACTIVITY>
131.49809999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.19e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
lactodifucotetraose
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB023987
> <GENERIC_NAME>
Lactodifucotetraose
$$$$