Mrv1652305221921062D
78 79 0 0 1 0 999 V2000
13.5749 3.7125 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
14.2894 4.1250 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
15.0039 3.7125 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
15.7184 4.1250 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
16.4328 3.7125 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
17.1473 4.1250 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
17.8618 3.7125 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
18.5762 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
19.2907 3.7125 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
20.7197 3.7125 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
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
35.7235 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
35.0091 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
34.2946 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
33.5801 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
32.8657 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
32.1512 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
31.4367 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
26.4354 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.7223 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.0078 4.9500 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
30.7223 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1499 9.0750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
30.0078 7.4250 0.0000 C 0 0 2 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
27.1499 9.9000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
27.8644 10.3125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
28.5788 7.4250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
28.5788 9.9000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
28.5788 6.6000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
29.2933 7.8375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
29.2933 6.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
28.5788 9.0750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
29.2933 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.4354 7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.4367 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.7223 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.5788 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.4354 10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.8644 11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.8644 7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.2933 10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.8644 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.2933 5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.8644 8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.0078 6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.2933 8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.7223 4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
30.0078 3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
26.4354 9.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
30.0078 8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
27.1499 10.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
28.5788 10.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
28.5788 8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
27.8644 9.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
27.8644 7.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
29.2933 7.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
28.5788 5.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
29.2933 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 16 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 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 2 0 0 0 0
36 34 1 0 0 0 0
40 39 1 0 0 0 0
35 41 1 4 0 0 0
41 40 1 0 0 0 0
42 37 1 6 0 0 0
43 38 1 1 0 0 0
44 36 1 0 0 0 0
45 42 1 0 0 0 0
46 45 1 0 0 0 0
48 46 1 0 0 0 0
49 47 1 0 0 0 0
50 43 1 0 0 0 0
50 47 1 0 0 0 0
51 49 1 0 0 0 0
52 48 1 0 0 0 0
53 40 1 4 0 0 0
53 44 2 0 0 0 0
54 37 1 0 0 0 0
55 38 1 0 0 0 0
56 41 1 0 0 0 0
57 44 1 0 0 0 0
45 58 1 6 0 0 0
46 59 1 6 0 0 0
47 60 1 1 0 0 0
48 61 1 6 0 0 0
49 62 1 6 0 0 0
63 39 1 0 0 0 0
51 63 1 1 0 0 0
64 42 1 0 0 0 0
64 52 1 0 0 0 0
65 43 1 0 0 0 0
65 51 1 0 0 0 0
50 66 1 6 0 0 0
52 66 1 1 0 0 0
67 40 1 0 0 0 0
68 41 1 0 0 0 0
42 69 1 1 0 0 0
43 70 1 6 0 0 0
45 71 1 1 0 0 0
46 72 1 1 0 0 0
47 73 1 6 0 0 0
48 74 1 6 0 0 0
49 75 1 1 0 0 0
50 76 1 6 0 0 0
51 77 1 6 0 0 0
52 78 1 6 0 0 0
M END
> <DATABASE_ID>
FDB023437
> <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)CCCCCCCCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C52H99NO13/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-44(57)53-40(41(56)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)39-63-51-49(62)47(60)50(43(38-55)65-51)66-52-48(61)46(59)45(58)42(37-54)64-52/h33,35,40-43,45-52,54-56,58-62H,3-32,34,36-39H2,1-2H3,(H,53,57)/t40?,41?,42-,43-,45+,46+,47-,48-,49-,50+,51-,52-/m1/s1
> <INCHI_KEY>
QYWVASPEUXEHSY-KMWPMTRESA-N
> <FORMULA>
C52H99NO13
> <MOLECULAR_WEIGHT>
946.3414
> <EXACT_MASS>
945.711642259
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_ATOM_COUNT>
165
> <JCHEM_AVERAGE_POLARIZABILITY>
116.38960536265553
> <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)docosanimidic acid
> <ALOGPS_LOGP>
7.10
> <JCHEM_LOGP>
10.810699969333333
> <ALOGPS_LOGS>
-5.35
> <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>
258.7300000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
42
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.22e-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)docosanimidic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB023437
> <GENERIC_NAME>
Galabiosylceramide (d18:1/22:0)
$$$$