Mrv0541 02231220442D
68 72 0 0 1 0 999 V2000
17.7353 -7.6601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.9993 -8.7207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4978 -6.9455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5603 -6.2312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.7138 -9.9582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1848 -8.2243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3056 -10.0974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5603 -4.8022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.7353 -4.8022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0902 -9.1429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0853 -4.8022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.7943 -11.4402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.8572 -8.7207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.8572 -10.3707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.2103 -6.2312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.0353 -4.8022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.2103 -3.3732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8421 -6.9106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9590 -9.9796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8478 -5.5166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4993 -7.2469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7551 -10.6619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9350 -8.7974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4686 -12.2867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7326 -13.3474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.7138 -11.6082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5696 -11.1581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.1398 -13.5954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.8572 -7.8957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.4282 -7.8957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.5921 -8.4724 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.7353 -6.2312 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.2241 -9.0029 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.3228 -6.9456 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.3228 -5.5166 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.4978 -5.5166 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.8168 -8.7546 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.0853 -6.2312 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.7138 -9.1332 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.4282 -8.7207 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.0808 -9.8153 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
21.1428 -9.1332 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
21.1428 -9.9582 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.9728 -5.5166 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
20.4282 -10.3707 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.7978 -5.5166 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.3724 -8.3675 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
20.2103 -4.8022 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.7978 -4.0877 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.1623 -10.9100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.8421 -7.7356 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.6736 -9.5671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9728 -4.0877 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.2603 -6.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0296 -7.8787 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.3870 -11.1921 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.7474 -8.6540 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.2438 -12.0046 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.2778 -9.2862 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.8758 -12.5349 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.6511 -12.2527 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.4282 -11.1957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7129 -10.3456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5603 -3.3732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9955 -10.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2831 -12.7830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1428 -7.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1428 -6.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31 1 1 1 0 0 0
34 1 1 1 0 0 0
33 2 1 6 0 0 0
39 2 1 6 0 0 0
3 34 1 0 0 0 0
3 38 1 0 0 0 0
32 4 1 1 0 0 0
44 4 1 6 0 0 0
5 39 1 0 0 0 0
5 45 1 0 0 0 0
37 6 1 1 0 0 0
47 6 1 6 0 0 0
41 7 1 6 0 0 0
50 7 1 1 0 0 0
8 44 1 0 0 0 0
8 53 1 0 0 0 0
35 9 1 6 0 0 0
10 47 1 0 0 0 0
10 59 1 0 0 0 0
36 11 1 6 0 0 0
12 50 1 0 0 0 0
12 61 1 0 0 0 0
42 13 1 1 0 0 0
43 14 1 6 0 0 0
46 15 1 6 0 0 0
48 16 1 1 0 0 0
49 17 1 1 0 0 0
51 18 1 6 0 0 0
19 52 1 0 0 0 0
20 54 1 0 0 0 0
55 21 1 1 0 0 0
56 22 1 1 0 0 0
57 23 1 1 0 0 0
58 24 1 6 0 0 0
60 25 1 6 0 0 0
26 62 1 0 0 0 0
27 63 2 0 0 0 0
28 66 1 0 0 0 0
29 67 2 0 0 0 0
40 30 1 6 0 0 0
30 67 1 0 0 0 0
31 33 1 0 0 0 0
31 37 1 0 0 0 0
32 34 1 0 0 0 0
32 35 1 0 0 0 0
33 41 1 0 0 0 0
35 36 1 0 0 0 0
36 38 1 0 0 0 0
37 52 1 0 0 0 0
38 54 1 6 0 0 0
39 40 1 0 0 0 0
40 42 1 0 0 0 0
41 63 1 0 0 0 0
42 43 1 0 0 0 0
43 45 1 0 0 0 0
44 46 1 0 0 0 0
45 62 1 1 0 0 0
46 48 1 0 0 0 0
47 51 1 0 0 0 0
48 49 1 0 0 0 0
49 53 1 0 0 0 0
50 56 1 0 0 0 0
51 55 1 0 0 0 0
53 64 1 1 0 0 0
55 57 1 0 0 0 0
56 58 1 0 0 0 0
57 59 1 0 0 0 0
58 60 1 0 0 0 0
59 65 1 1 0 0 0
60 61 1 0 0 0 0
61 66 1 6 0 0 0
67 68 1 0 0 0 0
M END
> <DATABASE_ID>
FDB023982
> <DATABASE_NAME>
foodb
> <SMILES>
C[C@@H]1O[C@@H](O[C@H](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@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C=O)[C@@H](O)[C@H](O)[C@@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C38H65NO29/c1-9-18(46)24(52)28(56)35(59-9)64-16(8-44)32(67-38-33(27(55)22(50)14(6-42)63-38)68-36-29(57)25(53)19(47)10(2)60-36)31(15(7-43)65-37-30(58)26(54)21(49)13(5-41)62-37)66-34-17(39-11(3)45)23(51)20(48)12(4-40)61-34/h7,9-10,12-38,40-42,44,46-58H,4-6,8H2,1-3H3,(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>
PSJVAGXZRSPYJB-UUXGNFCPSA-N
> <FORMULA>
C38H65NO29
> <MOLECULAR_WEIGHT>
999.912
> <EXACT_MASS>
999.364225123
> <JCHEM_ACCEPTOR_COUNT>
29
> <JCHEM_AVERAGE_POLARIZABILITY>
93.21334794506771
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
18
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-[(2R,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R)-4-{[(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}-6-hydroxy-1-oxo-2-{[(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}hexan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
> <ALOGPS_LOGP>
-1.95
> <JCHEM_LOGP>
-10.616754051666668
> <ALOGPS_LOGS>
-0.76
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.824343035932264
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.407591478180635
> <JCHEM_PKA_STRONGEST_BASIC>
-3.676506702989543
> <JCHEM_POLAR_SURFACE_AREA>
482.38000000000005
> <JCHEM_REFRACTIVITY>
207.42599999999987
> <JCHEM_ROTATABLE_BOND_COUNT>
19
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.75e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R)-4-{[(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}-6-hydroxy-1-oxo-2-{[(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}hexan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB023982
> <GENERIC_NAME>
Lacto-N-difucohexaose
$$$$