Mrv1652305221921132D
109112 0 0 1 0 999 V2000
10.0026 18.9750 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
10.7171 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 18.5625 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
8.5737 18.9750 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
7.8592 18.5625 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
5.7158 18.9750 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
5.0013 18.5625 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
4.2868 18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 18.5625 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
2.8579 18.9750 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
2.1434 18.5625 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
2.1434 17.7375 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
1.4289 17.3250 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
1.4289 16.5000 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
0.7145 16.0875 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
12.1460 16.0875 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
11.4315 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
12.1460 15.2625 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
12.1460 13.6125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.8605 14.8500 0.0000 C 0 0 1 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
12.8605 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
9.2881 13.6125 0.0000 C 0 0 2 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
7.1447 14.0250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0026 14.0250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4315 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
8.5737 14.0250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.1460 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
11.4315 16.5000 0.0000 O 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
11.4315 11.5500 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
13.5749 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
13.5749 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
9.2881 12.7875 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
11.4315 14.8500 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
5.0013 15.2625 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
10.7171 13.6125 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
12.8605 15.6750 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
12.8605 13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 14.4375 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
12.1460 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
10.0026 13.2000 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
6.4302 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
11.4315 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
8.5737 13.2000 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
39 3 1 4 0 0 0
40 38 1 0 0 0 0
41 32 1 0 0 0 0
41 40 1 0 0 0 0
42 34 1 6 0 0 0
43 35 1 6 0 0 0
44 36 1 6 0 0 0
45 37 1 1 0 0 0
46 33 1 0 0 0 0
48 42 1 0 0 0 0
49 43 1 0 0 0 0
50 47 1 0 0 0 0
50 48 1 0 0 0 0
53 51 1 0 0 0 0
54 52 1 0 0 0 0
56 44 1 0 0 0 0
56 51 1 0 0 0 0
57 45 1 0 0 0 0
57 52 1 0 0 0 0
58 49 1 0 0 0 0
58 55 1 0 0 0 0
59 47 1 0 0 0 0
60 53 1 0 0 0 0
61 54 1 0 0 0 0
62 55 1 0 0 0 0
63 39 2 0 0 0 0
47 63 1 1 0 0 0
40 64 1 6 0 0 0
64 46 2 0 0 0 0
65 34 1 0 0 0 0
66 35 1 0 0 0 0
67 36 1 0 0 0 0
68 37 1 0 0 0 0
69 39 1 0 0 0 0
41 70 1 1 0 0 0
46 71 1 4 0 0 0
48 72 1 6 0 0 0
49 73 1 6 0 0 0
50 74 1 1 0 0 0
51 75 1 6 0 0 0
52 76 1 1 0 0 0
53 77 1 1 0 0 0
54 78 1 6 0 0 0
55 79 1 1 0 0 0
80 38 1 0 0 0 0
60 80 1 6 0 0 0
81 42 1 0 0 0 0
81 59 1 0 0 0 0
82 43 1 0 0 0 0
82 62 1 0 0 0 0
83 44 1 0 0 0 0
83 60 1 0 0 0 0
84 45 1 0 0 0 0
84 61 1 0 0 0 0
56 85 1 6 0 0 0
61 85 1 1 0 0 0
57 86 1 6 0 0 0
62 86 1 1 0 0 0
58 87 1 1 0 0 0
59 87 1 6 0 0 0
40 88 1 6 0 0 0
41 89 1 1 0 0 0
42 90 1 1 0 0 0
43 91 1 1 0 0 0
44 92 1 1 0 0 0
45 93 1 6 0 0 0
47 94 1 6 0 0 0
48 95 1 1 0 0 0
49 96 1 1 0 0 0
50 97 1 1 0 0 0
51 98 1 1 0 0 0
52 99 1 6 0 0 0
53100 1 6 0 0 0
54101 1 1 0 0 0
55102 1 6 0 0 0
56103 1 6 0 0 0
57104 1 6 0 0 0
58105 1 1 0 0 0
59106 1 1 0 0 0
60107 1 1 0 0 0
61108 1 6 0 0 0
62109 1 6 0 0 0
M END
> <DATABASE_ID>
FDB023546
> <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@]4([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]4([H])N=C(C)O)[C@@]3([H])O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O)N=C(O)CCCCCCCC=CCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C62H112N2O23/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-46(71)64-40(41(70)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)38-80-60-53(77)51(75)56(44(36-67)83-60)85-61-54(78)52(76)57(45(37-68)84-61)86-62-55(79)58(49(73)43(35-66)82-62)87-59-47(63-39(3)69)50(74)48(72)42(34-65)81-59/h18-19,30,32,40-45,47-62,65-68,70,72-79H,4-17,20-29,31,33-38H2,1-3H3,(H,63,69)(H,64,71)/t40-,41+,42+,43+,44+,45+,47+,48-,49-,50+,51+,52+,53+,54+,55+,56+,57-,58-,59-,60+,61-,62+/m0/s1
> <INCHI_KEY>
RAYORSFMGOKRRF-FKPQAJIASA-N
> <FORMULA>
C62H112N2O23
> <MOLECULAR_WEIGHT>
1253.5523
> <EXACT_MASS>
1252.7655879
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_ATOM_COUNT>
199
> <JCHEM_AVERAGE_POLARIZABILITY>
140.49109191186452
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <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-{[(2R,3R,4S,5S,6R)-4-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxy-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>
4.06
> <JCHEM_LOGP>
5.660401294666666
> <ALOGPS_LOGS>
-4.59
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
6.003893911342436
> <JCHEM_PKA_STRONGEST_ACIDIC>
5.3587287198273446
> <JCHEM_PKA_STRONGEST_BASIC>
2.6082193442921837
> <JCHEM_POLAR_SURFACE_AREA>
402.01000000000016
> <JCHEM_REFRACTIVITY>
317.89219999999966
> <JCHEM_ROTATABLE_BOND_COUNT>
44
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.24e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3R)-1-{[(2R,3R,4R,5S,6R)-5-{[(2S,3R,4R,5R,6R)-5-{[(2R,3R,4S,5S,6R)-4-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxy-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>
FDB023546
> <GENERIC_NAME>
Tetrahexosylceramide (d18:1/9Z-18:1)
$$$$