Mrv1652305221921062D
82 83 0 0 1 0 999 V2000
16.4328 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47.1551 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46.4406 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.7261 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5762 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.0117 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2907 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.2972 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0052 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.5827 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7197 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.8683 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4341 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.1538 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1486 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8631 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5775 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2920 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0065 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7210 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4354 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1499 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.8644 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.5788 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.4393 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.2933 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.7248 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.0078 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.0104 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.7223 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.2959 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.4367 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.5814 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.1512 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.8670 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.8657 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.1525 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.5801 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.1512 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.4380 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.7235 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.7235 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.4380 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.8657 9.0750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
35.7235 7.4250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
34.2946 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.8657 9.9000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
33.5801 10.3125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
34.2946 7.4250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
34.2946 9.9000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
34.2946 6.6000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
35.0091 7.8375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
35.0091 6.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
34.2946 9.0750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
35.0091 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32.1512 7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37.1525 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36.4380 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34.2946 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.1512 10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33.5801 11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33.5801 7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35.0091 10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33.5801 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35.0091 5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33.5801 8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35.7235 6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35.0091 8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36.4380 4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
35.7235 3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
32.1512 9.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
35.7235 8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
32.8657 10.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
34.2946 10.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
34.2946 8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
33.5801 9.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
33.5801 7.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
35.0091 7.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
34.2946 5.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
35.0091 9.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 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 17 1 0 0 0 0
19 18 1 0 0 0 0
20 19 1 0 0 0 0
21 20 1 0 0 0 0
22 21 1 0 0 0 0
23 22 1 0 0 0 0
24 23 1 0 0 0 0
25 24 1 0 0 0 0
26 25 1 0 0 0 0
27 16 1 0 0 0 0
28 26 1 0 0 0 0
29 27 1 0 0 0 0
30 28 1 0 0 0 0
31 29 1 0 0 0 0
32 30 1 0 0 0 0
33 31 1 0 0 0 0
34 32 1 0 0 0 0
35 33 1 0 0 0 0
36 34 1 0 0 0 0
37 35 1 0 0 0 0
38 36 1 0 0 0 0
39 37 2 0 0 0 0
40 38 1 0 0 0 0
44 43 1 0 0 0 0
39 45 1 4 0 0 0
45 44 1 0 0 0 0
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47 42 1 1 0 0 0
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50 49 1 0 0 0 0
52 50 1 0 0 0 0
53 51 1 0 0 0 0
54 47 1 0 0 0 0
54 51 1 0 0 0 0
55 53 1 0 0 0 0
56 52 1 0 0 0 0
57 44 1 4 0 0 0
57 48 2 0 0 0 0
58 41 1 0 0 0 0
59 42 1 0 0 0 0
60 45 1 0 0 0 0
61 48 1 0 0 0 0
49 62 1 6 0 0 0
50 63 1 6 0 0 0
51 64 1 1 0 0 0
52 65 1 6 0 0 0
53 66 1 6 0 0 0
67 43 1 0 0 0 0
55 67 1 1 0 0 0
68 46 1 0 0 0 0
68 56 1 0 0 0 0
69 47 1 0 0 0 0
69 55 1 0 0 0 0
54 70 1 6 0 0 0
56 70 1 1 0 0 0
71 44 1 0 0 0 0
72 45 1 0 0 0 0
46 73 1 1 0 0 0
47 74 1 6 0 0 0
49 75 1 1 0 0 0
50 76 1 1 0 0 0
51 77 1 6 0 0 0
52 78 1 6 0 0 0
53 79 1 1 0 0 0
54 80 1 6 0 0 0
55 81 1 6 0 0 0
56 82 1 6 0 0 0
M END
> <DATABASE_ID>
FDB023440
> <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@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O)N=C(O)CCCCCCCCCCCCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C56H107NO13/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-48(61)57-44(45(60)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)43-67-55-53(66)51(64)54(47(42-59)69-55)70-56-52(65)50(63)49(62)46(41-58)68-56/h37,39,44-47,49-56,58-60,62-66H,3-36,38,40-43H2,1-2H3,(H,57,61)/t44?,45?,46-,47-,49+,50+,51-,52-,53-,54+,55-,56-/m1/s1
> <INCHI_KEY>
IQRQEGPSHLXODZ-RYKNTMHKSA-N
> <FORMULA>
C56H107NO13
> <MOLECULAR_WEIGHT>
1002.4477
> <EXACT_MASS>
1001.774242515
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_ATOM_COUNT>
177
> <JCHEM_AVERAGE_POLARIZABILITY>
125.0054590705305
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-(1-{[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl)hexacosanimidic acid
> <ALOGPS_LOGP>
7.73
> <JCHEM_LOGP>
12.58897462933333
> <ALOGPS_LOGS>
-5.61
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.939338000391112
> <JCHEM_PKA_STRONGEST_ACIDIC>
5.8112932365856915
> <JCHEM_PKA_STRONGEST_BASIC>
2.59996375782802
> <JCHEM_POLAR_SURFACE_AREA>
231.34999999999994
> <JCHEM_REFRACTIVITY>
277.1339999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
46
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.44e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-(1-{[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl)hexacosanimidic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB023440
> <GENERIC_NAME>
Galabiosylceramide (d18:1/26:0)
$$$$