Mrv1652305221921112D
132135 0 0 1 0 999 V2000
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17.6894 18.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7171 17.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 28.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0026 17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 27.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2881 17.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 27.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 26.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 17.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 25.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 25.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 17.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 24.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 17.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 17.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 17.3250 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
-1.4289 17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 17.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 17.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.4289 17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 23.5125 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
6.4302 22.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 22.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 17.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 21.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 21.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 17.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 20.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3201 13.2293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5342 18.3695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3864 15.6140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 19.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0379 15.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 16.5000 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
12.8827 12.7995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9716 17.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 18.9750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1447 19.8000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.5076 13.0860 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.3467 18.2262 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.9167 14.9820 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.8605 18.9750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.8504 15.4118 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0026 17.3250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4302 17.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9773 13.7180 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.6288 17.4510 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.7292 15.1252 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.5749 18.5625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.3807 16.0437 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7171 18.5625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0026 18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 17.3250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7171 17.7375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.2595 14.4933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0985 16.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 17.7375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2881 18.5625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.1460 17.7375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.3167 13.5920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4736 18.3695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6023 14.0045 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.0039 17.7375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.1649 13.5747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.4413 17.3077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 18.5625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.5740 15.4707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 20.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7558 16.3303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 16.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0702 12.6562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7841 17.7964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 20.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2255 12.3108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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7.1447 17.3250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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14.2894 18.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1932 15.9005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 18.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 19.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 16.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0312 14.0045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.3167 12.7670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6611 18.2262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7558 19.1447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 18.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 18.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 17.7375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 17.3250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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15.0720 14.6365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.2861 16.9623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 17.3250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 19.3875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 19.3875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6952 12.9428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1591 18.0830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1989 15.7572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 19.3875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5682 16.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 16.9125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7898 13.8613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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13.4470 14.3500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 18.1500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9110 16.6757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 18.1500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 19.3875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 16.9125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 18.1500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5417 15.2685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8738 17.1012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3227 18.0862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 19.3875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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34 32 1 0 0 0 0
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36 34 1 0 0 0 0
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42 40 1 0 0 0 0
50 3 1 4 0 0 0
51 4 1 4 0 0 0
52 49 1 0 0 0 0
53 41 1 0 0 0 0
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54 43 1 0 0 0 0
55 44 1 0 0 0 0
56 45 1 0 0 0 0
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M END
> <DATABASE_ID>
FDB023510
> <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@]([H])(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])(CO)O[C@@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@@]([H])(OC[C@]([H])(N=C(O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)C=CCCCCCCCCCCCCC)C([H])(O)[C@@]2([H])O)[C@]1([H])O)C(O)=O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C78H141N3O29/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-60(92)81-52(53(88)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)49-103-73-67(97)66(96)69(59(48-85)105-73)106-74-68(98)72(64(94)57(46-83)104-74)110-78(76(101)102)44-55(90)62(80-51(4)87)71(109-78)65(95)58(47-84)107-77(75(99)100)43-54(89)61(79-50(3)86)70(108-77)63(93)56(91)45-82/h39,41,52-59,61-74,82-85,88-91,93-98H,5-38,40,42-49H2,1-4H3,(H,79,86)(H,80,87)(H,81,92)(H,99,100)(H,101,102)/t52-,53+,54-,55-,56+,57+,58+,59+,61+,62+,63+,64-,65+,66+,67?,68+,69+,70?,71?,72-,73+,74-,77+,78-/m0/s1
> <INCHI_KEY>
CTPKIDADPPAIDC-MHZGOOSISA-N
> <FORMULA>
C78H141N3O29
> <MOLECULAR_WEIGHT>
1584.9568
> <EXACT_MASS>
1583.965075565
> <JCHEM_ACCEPTOR_COUNT>
32
> <JCHEM_ATOM_COUNT>
251
> <JCHEM_AVERAGE_POLARIZABILITY>
180.06198574156605
> <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,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-[(1-hydroxyhexacosylidene)amino]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]oxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
> <ALOGPS_LOGP>
3.99
> <JCHEM_LOGP>
8.572515204875948
> <ALOGPS_LOGS>
-4.91
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.208271107337066
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6997116278126096
> <JCHEM_PKA_STRONGEST_BASIC>
2.2025341242599095
> <JCHEM_POLAR_SURFACE_AREA>
529.4300000000002
> <JCHEM_REFRACTIVITY>
398.71999999999963
> <JCHEM_ROTATABLE_BOND_COUNT>
60
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.95e-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,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-[(1-hydroxyhexacosylidene)amino]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]oxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB023510
> <GENERIC_NAME>
Ganglioside GD3 (d18:1/26:0)
$$$$