Mrv0541 02251204452D
122125 0 0 1 0 999 V2000
2.3335 10.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6397 10.7980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4562 10.9159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7624 11.6820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5790 11.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8852 12.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7017 12.6837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0079 13.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8244 13.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1306 14.3337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9472 14.4516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2534 15.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0699 15.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3761 16.1016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1927 16.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4989 16.9855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9885 17.6337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3154 17.1034 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6216 17.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1113 18.5177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4175 19.2837 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.2340 19.4016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5402 20.1677 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.3567 20.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8671 19.6373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0299 20.8159 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.3361 21.5820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8257 22.2302 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.1319 22.9962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6216 23.6445 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.9278 24.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4175 25.0587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8051 23.5266 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.1191 24.2907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4989 22.7605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6825 22.6339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1720 23.2909 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9141 24.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1065 24.2431 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0631 25.0777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5568 23.6279 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8416 24.1290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2248 24.7189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1901 25.5584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3864 24.9496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8146 22.8443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6222 22.6757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0145 22.4516 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1737 22.5848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1933 21.5961 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3629 21.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5516 21.2845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0049 21.1822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5882 20.4933 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0985 19.8451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7923 19.0790 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5481 18.7271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9758 18.9611 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1029 18.0917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.1787 17.2353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8418 16.4602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0117 16.9538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4655 19.6093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7717 20.3754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5969 19.3846 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7513 19.4987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0282 18.7598 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8136 17.9752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3196 18.2355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8972 17.4869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4869 20.5301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8209 21.2544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3171 20.2993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5352 24.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7922 24.9520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3443 24.2822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0092 22.1123 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.3790 21.4022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2133 20.6980 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7030 21.3462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9071 19.9320 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0906 19.8141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8257 16.4552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.5195 15.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7030 15.5712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0299 15.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7237 14.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2340 13.6266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9278 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4381 12.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1319 11.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6423 10.7980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3361 10.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8464 9.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5402 8.6177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0505 7.9695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8671 8.0873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3774 7.4391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1940 7.5570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7043 6.9087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5208 7.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0312 6.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4931 17.7253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2543 16.7454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9760 18.4398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0798 20.7581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8335 21.6601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6885 22.7709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5180 24.3925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9892 23.1441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2986 23.6472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4123 24.6333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9155 23.2179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2257 22.0840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5332 20.9436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2010 18.5470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1619 18.6728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8655 20.0154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6941 18.3929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2345 22.3276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9598 20.1012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8936 19.1083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 1 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
21 20 1 1 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 1 0 0 0
24 25 1 0 0 0 0
23 26 1 0 0 0 0
26 27 1 6 0 0 0
28 27 1 1 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 1 0 0 0
31 32 1 0 0 0 0
30 33 1 0 0 0 0
33 34 1 1 0 0 0
33 35 1 0 0 0 0
35 36 1 1 0 0 0
37 36 1 1 0 0 0
37 38 1 0 0 0 0
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39 40 1 1 0 0 0
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43 44 1 0 0 0 0
43 45 2 0 0 0 0
41 46 1 0 0 0 0
46 47 1 0 0 0 0
37 47 1 0 0 0 0
46 48 1 0 0 0 0
48 49 1 1 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
50 53 1 6 0 0 0
54 53 1 6 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 6 0 0 0
56 58 1 0 0 0 0
58 59 1 1 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 2 0 0 0 0
58 63 1 0 0 0 0
63 64 1 0 0 0 0
54 64 1 0 0 0 0
63 65 1 0 0 0 0
65 66 1 1 0 0 0
65 67 1 0 0 0 0
67 68 1 6 0 0 0
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69 70 1 0 0 0 0
54 71 1 1 0 0 0
71 72 1 0 0 0 0
71 73 2 0 0 0 0
37 74 1 6 0 0 0
74 75 1 0 0 0 0
74 76 2 0 0 0 0
35 77 1 0 0 0 0
28 77 1 0 0 0 0
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26 79 1 0 0 0 0
79 80 1 6 0 0 0
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21 81 1 0 0 0 0
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18 83 1 6 0 0 0
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84 85 2 0 0 0 0
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99100 1 0 0 0 0
100101 1 0 0 0 0
101102 1 0 0 0 0
16103 1 6 0 0 0
18104 1 1 0 0 0
21105 1 6 0 0 0
23106 1 6 0 0 0
26107 1 1 0 0 0
28108 1 6 0 0 0
30109 1 6 0 0 0
33110 1 6 0 0 0
35111 1 6 0 0 0
39112 1 6 0 0 0
41113 1 1 0 0 0
48114 1 6 0 0 0
50115 1 1 0 0 0
56116 1 1 0 0 0
58117 1 6 0 0 0
65118 1 6 0 0 0
67119 1 1 0 0 0
77120 1 1 0 0 0
79121 1 6 0 0 0
81122 1 1 0 0 0
M END
> <DATABASE_ID>
FDB028530
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@](O)(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]([H])(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@@]1([H])[C@@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@@]([H])(OC[C@]([H])(NC(=O)CCCCCCCC=CCCCCCCCC)[C@]([H])(O)CCCCCCCCCCCCCCC)[C@]([H])(O)[C@@]2([H])O)[C@]1([H])O)C(O)=O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C70H125N3O29/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(84)73-44(45(80)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-95-65-59(89)58(88)61(51(40-77)97-65)98-66-60(90)64(56(86)49(38-75)96-66)102-70(68(93)94)36-47(82)54(72-43(4)79)63(101-70)57(87)50(39-76)99-69(67(91)92)35-46(81)53(71-42(3)78)62(100-69)55(85)48(83)37-74/h19-20,44-51,53-66,74-77,80-83,85-90H,5-18,21-41H2,1-4H3,(H,71,78)(H,72,79)(H,73,84)(H,91,92)(H,93,94)/t44-,45+,46-,47-,48+,49+,50+,51+,53+,54+,55+,56-,57+,58+,59+,60+,61+,62?,63?,64-,65+,66-,69+,70-/m0/s1
> <INCHI_KEY>
SCSVLEOVKQHWIE-DJBDXNLDSA-N
> <FORMULA>
C70H125N3O29
> <MOLECULAR_WEIGHT>
1472.7442
> <EXACT_MASS>
1471.839875053
> <JCHEM_ACCEPTOR_COUNT>
29
> <JCHEM_AVERAGE_POLARIZABILITY>
163.2286264565807
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
19
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-(octadec-9-enamido)octadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-3-acetamido-4-hydroxyoxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
> <ALOGPS_LOGP>
2.09
> <JCHEM_LOGP>
3.2524458289999965
> <ALOGPS_LOGS>
-4.21
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.1223218442132237
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.454421084205437
> <JCHEM_PKA_STRONGEST_BASIC>
-3.65580340121359
> <JCHEM_POLAR_SURFACE_AREA>
518.96
> <JCHEM_REFRACTIVITY>
360.5009
> <JCHEM_ROTATABLE_BOND_COUNT>
52
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.16e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-(octadec-9-enamido)octadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-3-acetamido-4-hydroxyoxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB028530
> <GENERIC_NAME>
Ganglioside GD3 (d18:0/18:1(9Z))
$$$$