Mrv1652305221921092D
93 95 0 0 1 0 999 V2000
-8.5737 21.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0026 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 21.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2881 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 20.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 19.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 17.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 13.6125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7145 12.7875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2881 15.2625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5724 15.2625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4302 13.6125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0000 14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 13.6125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0026 14.8500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0026 14.0250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2868 14.0250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1447 14.8500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5724 13.6125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4302 15.2625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1447 14.0250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2868 14.8500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5737 14.0250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8579 14.0250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7158 14.8500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2881 12.7875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 14.0250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 16.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 16.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 15.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 15.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 15.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 16.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 14.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 14.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 14.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 15.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 15.6750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 15.6750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 14.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 14.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 14.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 14.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 15.6750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 14.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 14.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 15.6750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4 1 1 0 0 0 0
5 2 1 0 0 0 0
6 4 1 0 0 0 0
7 5 1 0 0 0 0
8 6 1 0 0 0 0
9 7 1 0 0 0 0
10 8 1 0 0 0 0
11 9 1 0 0 0 0
12 10 1 0 0 0 0
13 11 1 0 0 0 0
14 12 1 0 0 0 0
15 13 1 0 0 0 0
16 14 1 0 0 0 0
17 15 1 0 0 0 0
18 16 1 0 0 0 0
19 18 2 0 0 0 0
20 17 1 0 0 0 0
19 21 1 4 0 0 0
22 20 1 0 0 0 0
23 21 1 0 0 0 0
24 22 1 0 0 0 0
25 23 1 0 0 0 0
26 24 1 0 0 0 0
27 25 1 0 0 0 0
28 26 1 0 0 0 0
29 27 1 0 0 0 0
30 28 1 4 0 0 0
31 29 1 0 0 0 0
32 30 2 0 0 0 0
33 31 1 0 0 0 0
38 3 1 4 0 0 0
39 37 1 0 0 0 0
40 32 1 0 0 0 0
40 39 1 0 0 0 0
41 34 1 6 0 0 0
42 35 1 6 0 0 0
43 36 1 1 0 0 0
44 33 1 0 0 0 0
46 41 1 0 0 0 0
47 45 1 0 0 0 0
47 46 1 0 0 0 0
50 48 1 0 0 0 0
51 49 1 0 0 0 0
52 43 1 0 0 0 0
52 49 1 0 0 0 0
53 42 1 0 0 0 0
53 48 1 0 0 0 0
54 45 1 0 0 0 0
55 50 1 0 0 0 0
56 51 1 0 0 0 0
57 38 2 0 0 0 0
45 57 1 1 0 0 0
39 58 1 6 0 0 0
58 44 2 0 0 0 0
59 34 1 0 0 0 0
60 35 1 0 0 0 0
61 36 1 0 0 0 0
62 38 1 0 0 0 0
40 63 1 1 0 0 0
44 64 1 4 0 0 0
46 65 1 6 0 0 0
47 66 1 1 0 0 0
48 67 1 6 0 0 0
49 68 1 1 0 0 0
50 69 1 1 0 0 0
51 70 1 6 0 0 0
71 37 1 0 0 0 0
55 71 1 6 0 0 0
72 41 1 0 0 0 0
72 54 1 0 0 0 0
73 42 1 0 0 0 0
73 55 1 0 0 0 0
74 43 1 0 0 0 0
74 56 1 0 0 0 0
52 75 1 6 0 0 0
54 75 1 6 0 0 0
53 76 1 6 0 0 0
56 76 1 1 0 0 0
39 77 1 6 0 0 0
40 78 1 1 0 0 0
41 79 1 1 0 0 0
42 80 1 1 0 0 0
43 81 1 6 0 0 0
45 82 1 6 0 0 0
46 83 1 1 0 0 0
47 84 1 1 0 0 0
48 85 1 1 0 0 0
49 86 1 6 0 0 0
50 87 1 6 0 0 0
51 88 1 1 0 0 0
52 89 1 6 0 0 0
53 90 1 6 0 0 0
54 91 1 1 0 0 0
55 92 1 1 0 0 0
56 93 1 6 0 0 0
M END
> <DATABASE_ID>
FDB023481
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@](O)(C=CCCCCCCCCCCCCC)[C@]([H])(CO[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(O[C@]3([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]3([H])N=C(C)O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O)N=C(O)CCCCCCCC=CCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C56H102N2O18/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-44(64)58-39(40(63)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)37-71-55-50(69)48(67)53(42(35-60)73-55)76-56-51(70)49(68)52(43(36-61)74-56)75-54-45(57-38(3)62)47(66)46(65)41(34-59)72-54/h18-19,30,32,39-43,45-56,59-61,63,65-70H,4-17,20-29,31,33-37H2,1-3H3,(H,57,62)(H,58,64)/t39-,40+,41+,42+,43+,45+,46-,47+,48+,49+,50+,51+,52-,53+,54-,55+,56-/m0/s1
> <INCHI_KEY>
SUEZBAAUECMPJR-QPAFGRQMSA-N
> <FORMULA>
C56H102N2O18
> <MOLECULAR_WEIGHT>
1091.4117
> <EXACT_MASS>
1090.71276447
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_ATOM_COUNT>
178
> <JCHEM_AVERAGE_POLARIZABILITY>
126.39565727457511
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-[(2S,3R)-1-{[(2R,3R,4R,5S,6R)-5-{[(2S,3R,4R,5R,6R)-5-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]octadec-9-enimidic acid
> <ALOGPS_LOGP>
5.10
> <JCHEM_LOGP>
7.431236940333334
> <ALOGPS_LOGS>
-4.74
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
6.022712949822183
> <JCHEM_PKA_STRONGEST_ACIDIC>
5.39223613869724
> <JCHEM_PKA_STRONGEST_BASIC>
2.6082767870991854
> <JCHEM_POLAR_SURFACE_AREA>
322.86000000000007
> <JCHEM_REFRACTIVITY>
285.4788999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
41
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.97e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3R)-1-{[(2R,3R,4R,5S,6R)-5-{[(2S,3R,4R,5R,6R)-5-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]octadec-9-enimidic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB023481
> <GENERIC_NAME>
Ganglioside GA2 (d18:1/9Z-18:1)
$$$$