Mrv1652305221921082D
140144 0 0 1 0 999 V2000
11.4315 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.0091 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9219 8.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2920 15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.2946 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.2946 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.5801 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.5801 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.8657 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.8657 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.1512 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5762 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2907 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0052 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7197 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4341 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1486 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.1512 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8631 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.4367 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5775 5.3625 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
24.2920 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.7223 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0065 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.7223 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7210 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.0078 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4354 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.0078 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1499 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0506 11.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5469 8.5923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.2933 15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.8644 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0065 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4354 11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.8644 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2041 9.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0065 15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.5788 6.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
29.2933 7.0125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
21.7684 10.6315 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.3593 8.7355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
28.5788 15.6750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
27.1499 13.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
25.7210 8.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
25.7210 11.5500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
27.8644 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2987 9.9995 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
25.7210 14.0250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
23.6415 9.5108 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
28.5788 16.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
27.1499 14.0250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
27.8644 16.9125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
26.4354 9.4875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
27.1499 16.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
27.1499 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2920 10.7250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
25.7210 9.0750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
25.0065 11.9625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
26.4354 14.4375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
23.1112 10.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2920 11.5500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
25.7210 13.2000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
27.1499 8.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
27.1499 15.6750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
25.0065 10.3125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.5809 12.3252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8631 11.5500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
22.0166 9.2243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.0065 14.4375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28.5788 5.7750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.2647 7.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.0078 15.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.5788 13.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.0065 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.1499 11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6738 9.7130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.7210 15.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.2933 7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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27.8644 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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29.2933 16.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.8644 14.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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26.4354 10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.4354 16.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.8644 9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.5775 10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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27.8644 7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.4354 12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.8644 15.2625 0.0000 O 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
25.7210 10.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.0065 9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.0065 12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.4354 15.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.3934 10.9180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.5775 11.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.5788 7.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
29.2933 6.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
21.4863 9.8562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
22.8290 9.3675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
29.2933 16.0875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
27.8644 13.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
25.0065 8.6625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
25.7210 12.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
22.5809 10.7748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
25.7210 14.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
24.1718 8.8788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
28.5788 17.3250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
27.1499 14.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
27.8644 16.0875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
25.7210 9.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
27.1499 17.3250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
27.1499 9.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
25.0065 11.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
26.4354 8.6625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
24.2920 12.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
26.4354 13.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
23.9081 9.9292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
23.5775 11.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
25.0065 13.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
27.8644 8.6625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
26.4354 16.0875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
24.1940 10.1692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5 1 1 0 0 0 0
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48 3 1 4 0 0 0
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50 47 1 0 0 0 0
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51 50 1 0 0 0 0
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79 41 1 0 0 0 0
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68101 1 1 0 0 0
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108 57 1 0 0 0 0
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70110 1 1 0 0 0
74110 1 1 0 0 0
71111 1 6 0 0 0
76111 1 1 0 0 0
112 72 1 0 0 0 0
112 79 1 0 0 0 0
73113 1 1 0 0 0
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50114 1 6 0 0 0
51115 1 1 0 0 0
52116 1 6 0 0 0
53117 1 6 0 0 0
54118 1 6 0 0 0
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60123 1 1 0 0 0
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130 67 1 0 0 0 0
68131 1 1 0 0 0
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70133 1 6 0 0 0
71134 1 6 0 0 0
135 72 1 0 0 0 0
73136 1 6 0 0 0
74137 1 6 0 0 0
75138 1 1 0 0 0
76139 1 6 0 0 0
77140 1 6 0 0 0
M END
> <DATABASE_ID>
FDB023463
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@](O)(CO)[C@]([H])(O)C1([H])O[C@@](C[C@]([H])(O)[C@@]1([H])N=C(C)O)(O[C@]1([H])[C@@]([H])(O)[C@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@@]([H])(OC[C@]([H])(N=C(O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)C=CCCCCCCCCCCCCC)C([H])(O)[C@@]2([H])O)O[C@]([H])(CO)[C@]1([H])O[C@]1([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]1([H])N=C(C)O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C79H143N3O31/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-58(93)82-50(51(90)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)47-104-75-67(100)65(98)69(56(45-86)107-75)109-77-68(101)73(113-79(78(102)103)41-52(91)59(80-48(3)88)72(112-79)61(94)53(92)42-83)70(57(46-87)108-77)110-74-60(81-49(4)89)71(63(96)55(44-85)105-74)111-76-66(99)64(97)62(95)54(43-84)106-76/h37,39,50-57,59-77,83-87,90-92,94-101H,5-36,38,40-47H2,1-4H3,(H,80,88)(H,81,89)(H,82,93)(H,102,103)/t50-,51+,52-,53-,54+,55+,56+,57+,59+,60+,61-,62-,63-,64-,65+,66+,67?,68+,69+,70-,71+,72?,73+,74-,75+,76-,77-,79-/m0/s1
> <INCHI_KEY>
BQYSWDAYQYMAJC-DVNOKNKQSA-N
> <FORMULA>
C79H143N3O31
> <MOLECULAR_WEIGHT>
1630.9822
> <EXACT_MASS>
1629.970554873
> <JCHEM_ACCEPTOR_COUNT>
34
> <JCHEM_ATOM_COUNT>
256
> <JCHEM_AVERAGE_POLARIZABILITY>
182.06835526894633
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
20
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,4S,5R)-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-[(1-hydroxytetracosylidene)amino]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
> <ALOGPS_LOGP>
3.64
> <JCHEM_LOGP>
6.508577486068432
> <ALOGPS_LOGS>
-4.70
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
5.094930441248309
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.98089859967372
> <JCHEM_PKA_STRONGEST_BASIC>
2.3674625567751324
> <JCHEM_POLAR_SURFACE_AREA>
551.0500000000003
> <JCHEM_REFRACTIVITY>
405.17459999999954
> <JCHEM_ROTATABLE_BOND_COUNT>
58
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.28e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5R)-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-[(1-hydroxytetracosylidene)amino]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB023463
> <GENERIC_NAME>
Ganglioside GM1 (d18:1/24:0)
$$$$