Mrv1652305221921132D
103106 0 0 1 0 999 V2000
-1.4289 10.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4086 1.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5461 15.2329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0164 11.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9961 2.3724 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
6.4086 3.0869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0164 13.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9961 3.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 13.8039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4086 4.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0164 14.5184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9961 5.2303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1914 14.5184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2211 13.8039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0461 13.8039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4586 13.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4086 5.9448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2836 13.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6961 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9961 6.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5211 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4086 7.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9336 11.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9961 8.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7586 11.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4086 8.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6586 18.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1836 17.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2336 14.5184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3586 13.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4086 11.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1336 15.9474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9961 10.9461 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1711 10.9461 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.0711 18.0908 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.5961 16.6618 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6461 13.8039 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.9461 13.8039 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9961 9.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8961 16.6618 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.8961 18.0908 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.4211 16.6618 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.3086 17.3763 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8836 13.0895 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.9461 15.2329 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4711 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1211 15.2329 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.4211 15.2329 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4711 13.8039 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.3586 14.5184 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.8336 15.9474 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.0711 16.6618 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6461 12.3750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7086 14.5184 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5961 15.2329 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.3086 15.9474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4086 10.2316 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.8336 18.8052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3586 17.3763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4086 14.5184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9461 12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.5461 16.6618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7586 10.2316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1711 9.5171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.3086 18.8052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8336 17.3763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1336 17.3763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7086 13.0895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3586 15.9474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8836 11.6605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7086 15.9474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8336 14.5184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2336 11.6605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6586 17.3763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1836 15.9474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2336 13.0895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1211 13.8039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8836 14.5184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1836 14.5184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6586 15.9474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5836 11.6605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5836 10.2316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4836 18.8052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0086 17.3763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0586 14.5184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7711 13.8039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7211 16.6618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7211 18.0908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2461 16.6618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4836 17.3763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2961 13.8039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7711 15.2329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2961 12.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5336 15.9474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2461 15.2329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0586 13.0895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5336 14.5184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0086 15.9474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4836 15.9474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0586 11.6605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2961 15.2329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0086 14.5184 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 14 1 0 0 0 0
16 15 1 0 0 0 0
17 16 1 0 0 0 0
18 13 1 0 0 0 0
19 17 1 0 0 0 0
20 19 1 0 0 0 0
21 18 1 0 0 0 0
22 20 1 0 0 0 0
23 21 1 0 0 0 0
24 22 1 4 0 0 0
25 23 1 0 0 0 0
26 24 2 0 0 0 0
27 25 1 0 0 0 0
33 3 1 4 0 0 0
34 32 1 0 0 0 0
35 26 1 0 0 0 0
35 34 1 0 0 0 0
36 28 1 6 0 0 0
37 29 1 6 0 0 0
38 30 1 6 0 0 0
39 31 1 1 0 0 0
40 27 1 0 0 0 0
42 36 1 0 0 0 0
43 37 1 0 0 0 0
44 41 1 0 0 0 0
44 42 1 0 0 0 0
47 45 1 0 0 0 0
48 46 1 0 0 0 0
50 38 1 0 0 0 0
50 45 1 0 0 0 0
51 39 1 0 0 0 0
51 46 1 0 0 0 0
52 43 1 0 0 0 0
52 49 1 0 0 0 0
53 41 1 0 0 0 0
54 47 1 0 0 0 0
55 48 1 0 0 0 0
56 49 1 0 0 0 0
57 33 2 0 0 0 0
41 57 1 1 0 0 0
34 58 1 1 0 0 0
58 40 2 0 0 0 0
59 28 1 0 0 0 0
60 29 1 0 0 0 0
61 30 1 0 0 0 0
62 31 1 0 0 0 0
63 33 1 0 0 0 0
35 64 1 6 0 0 0
40 65 1 4 0 0 0
42 66 1 6 0 0 0
43 67 1 6 0 0 0
44 68 1 1 0 0 0
45 69 1 6 0 0 0
46 70 1 1 0 0 0
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48 72 1 6 0 0 0
49 73 1 1 0 0 0
74 32 1 0 0 0 0
54 74 1 6 0 0 0
75 36 1 0 0 0 0
75 53 1 0 0 0 0
76 37 1 0 0 0 0
76 56 1 0 0 0 0
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78 39 1 0 0 0 0
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50 79 1 6 0 0 0
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51 80 1 6 0 0 0
56 80 1 1 0 0 0
52 81 1 1 0 0 0
53 81 1 6 0 0 0
34 82 1 1 0 0 0
35 83 1 1 0 0 0
36 84 1 1 0 0 0
37 85 1 1 0 0 0
38 86 1 1 0 0 0
39 87 1 6 0 0 0
41 88 1 6 0 0 0
42 89 1 1 0 0 0
43 90 1 1 0 0 0
44 91 1 1 0 0 0
45 92 1 1 0 0 0
46 93 1 6 0 0 0
94 47 1 0 0 0 0
48 95 1 1 0 0 0
49 96 1 6 0 0 0
50 97 1 6 0 0 0
51 98 1 6 0 0 0
52 99 1 1 0 0 0
53100 1 1 0 0 0
54101 1 1 0 0 0
55102 1 6 0 0 0
56103 1 6 0 0 0
M END
> <DATABASE_ID>
FDB023545
> <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)C1([H])O)N=C(O)CCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C56H102N2O23/c1-4-6-8-10-12-14-15-16-17-19-20-22-24-26-35(64)34(58-40(65)27-25-23-21-18-13-11-9-7-5-2)32-74-54-47(71)45(69)50(38(30-61)77-54)79-55-48(72)46(70)51(39(31-62)78-55)80-56-49(73)52(43(67)37(29-60)76-56)81-53-41(57-33(3)63)44(68)42(66)36(28-59)75-53/h24,26,34-39,41-56,59-62,64,66-73H,4-23,25,27-32H2,1-3H3,(H,57,63)(H,58,65)/t34-,35+,36+,37+,38+,39+,41+,42-,43-,44+,45+,46+,47?,48+,49+,50+,51-,52-,53-,54+,55-,56+/m0/s1
> <INCHI_KEY>
MJVVJMMBLSKMDU-ZQEHVGIFSA-N
> <FORMULA>
C56H102N2O23
> <MOLECULAR_WEIGHT>
1171.4087
> <EXACT_MASS>
1170.68733758
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_ATOM_COUNT>
183
> <JCHEM_AVERAGE_POLARIZABILITY>
128.5549650822635
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-[(2S,3R)-1-{[(2R,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]dodecanimidic acid
> <ALOGPS_LOGP>
2.73
> <JCHEM_LOGP>
3.354910961333336
> <ALOGPS_LOGS>
-4.17
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
5.998321155759319
> <JCHEM_PKA_STRONGEST_ACIDIC>
5.35574840514092
> <JCHEM_PKA_STRONGEST_BASIC>
2.599468057399675
> <JCHEM_POLAR_SURFACE_AREA>
402.01000000000016
> <JCHEM_REFRACTIVITY>
289.1695999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
39
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.98e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3R)-1-{[(2R,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]dodecanimidic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB023545
> <GENERIC_NAME>
Tetrahexosylceramide (d18:1/12:0)
$$$$