Mrv0541 02231219182D
73 77 0 0 1 0 999 V2000
14.0163 -12.0303 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.0163 -12.8553 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.7307 -13.2678 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.4452 -12.8553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4452 -12.0303 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.7307 -11.6178 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.1597 -11.6178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8741 -12.0303 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.8741 -12.8553 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.5886 -13.2678 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.3030 -12.8553 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.3030 -12.0303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.5886 -11.6178 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.7307 -10.7928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3018 -11.6178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3018 -13.2678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7307 -14.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1597 -12.4428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5886 -10.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8741 -10.3803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.0175 -13.2678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.7320 -12.8553 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.1597 -13.2678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1597 -15.6190 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.4452 -16.0316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4452 -16.8566 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.1597 -17.2690 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.8741 -16.8566 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.8741 -16.0316 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.7307 -17.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0163 -16.8566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1597 -18.0940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.5886 -17.2690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3823 -15.7428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8741 -15.2066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
20.4465 -13.2678 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
21.1609 -12.8553 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
21.1609 -12.0303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.4465 -11.6178 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.7320 -12.0303 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
20.4465 -10.7928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.1609 -10.3803 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
21.8754 -10.7928 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
21.1609 -9.5553 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
20.4465 -9.1428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.8754 -9.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5899 -9.5553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.5899 -10.3803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.8754 -11.6178 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
23.8612 -10.8959 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
23.8612 -11.7209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.5757 -12.1335 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
25.2902 -11.7209 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
25.2902 -10.8959 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
24.5757 -10.4835 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
24.5757 -9.6585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.5899 -12.0303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.5899 -11.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.0046 -10.4835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.0046 -12.1335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.5757 -12.9585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4465 -14.0928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.8754 -13.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5899 -12.8553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.7320 -13.6803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
20.4465 -9.9678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
21.1609 -11.2053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
19.0175 -11.6178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.5886 -14.0928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.3043 -11.6178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.3030 -14.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8525 -14.1753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.3030 -15.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 1 1 0 0 0 0
5 7 1 0 0 0 0
8 7 1 6 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 8 1 0 0 0 0
6 14 1 6 0 0 0
1 15 1 1 0 0 0
2 16 1 1 0 0 0
3 17 1 1 0 0 0
5 18 1 1 0 0 0
13 19 1 1 0 0 0
19 20 1 0 0 0 0
11 21 1 1 0 0 0
21 22 1 0 0 0 0
9 23 1 1 0 0 0
23 24 1 0 0 0 0
24 25 1 0 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 29 1 0 0 0 0
29 24 1 0 0 0 0
26 30 1 1 0 0 0
30 31 1 0 0 0 0
27 32 1 1 0 0 0
28 33 1 1 0 0 0
29 34 1 6 0 0 0
24 35 1 6 0 0 0
22 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 22 1 0 0 0 0
39 41 1 6 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
44 45 1 6 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
43 48 1 0 0 0 0
43 49 1 0 0 0 0
50 48 1 1 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 50 1 0 0 0 0
55 56 1 1 0 0 0
49 57 1 1 0 0 0
49 58 1 0 0 0 0
54 59 1 6 0 0 0
53 60 1 6 0 0 0
52 61 1 6 0 0 0
36 62 1 6 0 0 0
37 63 1 6 0 0 0
63 64 1 0 0 0 0
22 65 1 1 0 0 0
42 66 1 1 0 0 0
43 67 1 1 0 0 0
40 68 1 1 0 0 0
10 69 1 6 0 0 0
58 70 2 0 0 0 0
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71 72 2 0 0 0 0
71 73 1 0 0 0 0
M END
> <DATABASE_ID>
FDB022783
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@](O[C@@H]1O[C@H](CO)[C@H](O)[C@]([H])(O[C@@H]2O[C@H](CO)[C@@H](O[C@]3([H])O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](O[C@]3([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@H]1O)([C@H](O)CO)[C@]([H])(O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)C=O
> <INCHI_IDENTIFIER>
InChI=1S/C38H65NO29/c1-9-18(48)22(52)25(55)35(59-9)64-29(12(46)4-40)30(13(47)5-41)65-38-28(58)33(21(51)15(7-43)62-38)68-34-17(39-11(3)45)32(67-37-27(57)24(54)20(50)14(6-42)61-37)31(16(8-44)63-34)66-36-26(56)23(53)19(49)10(2)60-36/h4,9-10,12-38,41-44,46-58H,5-8H2,1-3H3,(H,39,45)/t9-,10-,12+,13+,14+,15+,16+,17+,18+,19+,20-,21-,22+,23+,24-,25-,26-,27+,28+,29+,30+,31+,32+,33-,34-,35-,36-,37-,38-/m0/s1
> <INCHI_KEY>
QNSWVQWPVUZACH-ZQTNVGDNSA-N
> <FORMULA>
C38H65NO29
> <MOLECULAR_WEIGHT>
999.912
> <EXACT_MASS>
999.364225123
> <JCHEM_ACCEPTOR_COUNT>
29
> <JCHEM_AVERAGE_POLARIZABILITY>
93.60987819095843
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
18
> <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,5S)-1,2,5-trihydroxy-6-oxo-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexan-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>
-2.00
> <JCHEM_LOGP>
-10.616754051666668
> <ALOGPS_LOGS>
-0.89
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.681053585016564
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.344494954767036
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786211379015414
> <JCHEM_POLAR_SURFACE_AREA>
482.38000000000005
> <JCHEM_REFRACTIVITY>
207.42600000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
19
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.28e+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,5S)-1,2,5-trihydroxy-6-oxo-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexan-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>
FDB022783
> <GENERIC_NAME>
Lacto-N-difucopentaose II
$$$$