Mrv1652305221921112D
124127 0 0 1 0 999 V2000
-8.5737 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 23.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5551 7.2175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8315 13.7650 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
6.4302 23.5125 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 22.6875 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 22.2750 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
5.7158 21.4500 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
5.0013 21.0375 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
5.0013 20.2125 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
4.2868 19.8000 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 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
-1.4289 12.3750 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
-0.7145 12.7875 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
-0.0000 12.3750 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
0.7145 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 16.5000 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
3.5724 16.0875 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
3.5724 15.2625 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
12.4622 8.2793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6763 13.4195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5285 10.6640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1800 10.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0248 7.8495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1137 12.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 14.0250 0.0000 C 0 0 1 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
11.6497 8.1360 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.4888 13.2762 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0588 10.0320 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0026 14.0250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.9925 10.4618 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1447 12.3750 0.0000 C 0 0 2 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
11.1194 8.7680 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.7709 12.5010 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8713 10.1752 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7171 13.6125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.5228 11.0937 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8592 13.6125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1447 14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 12.3750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8592 12.7875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4016 9.5433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2406 11.8690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 12.7875 0.0000 C 0 0 1 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
9.2881 12.7875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.4588 8.6420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6157 13.4195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7444 9.0545 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1460 12.7875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3070 8.6247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.5834 12.3577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 13.6125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7161 10.5207 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
11.8979 11.3803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2123 7.7062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9262 12.8464 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
11.3676 7.3608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0191 13.9082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7767 9.2567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1535 10.9505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 14.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3353 10.9505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 14.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 14.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1733 9.0545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4588 7.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8032 13.2762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8979 14.1947 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
9.2881 13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2747 9.6865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2141 9.6865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4282 12.0123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 12.3750 0.0000 O 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
3.5724 14.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8373 7.9928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3012 13.1330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3410 10.8072 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
12.7103 11.2370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 11.9625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9319 8.9113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9585 12.6442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5891 9.4000 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
14.0531 11.7257 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
7.8592 14.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 11.9625 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
11.6838 10.3185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0159 12.1512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4648 13.1362 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 11.9625 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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8 6 1 0 0 0 0
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11 9 1 0 0 0 0
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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 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 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 0 0 0 0
31 29 1 4 0 0 0
32 30 1 0 0 0 0
33 31 2 0 0 0 0
34 32 1 0 0 0 0
42 3 1 4 0 0 0
43 4 1 4 0 0 0
44 41 1 0 0 0 0
45 33 1 0 0 0 0
45 44 1 0 0 0 0
46 35 1 0 0 0 0
47 36 1 0 0 0 0
48 37 1 0 0 0 0
49 38 1 6 0 0 0
50 39 1 0 0 0 0
51 40 1 1 0 0 0
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54 47 1 0 0 0 0
55 48 1 0 0 0 0
56 49 1 0 0 0 0
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59 58 1 0 0 0 0
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63 54 1 0 0 0 0
63 57 1 0 0 0 0
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65 59 1 0 0 0 0
66 60 1 0 0 0 0
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53 71 1 6 0 0 0
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54 72 1 6 0 0 0
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49108 1 1 0 0 0
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51110 1 6 0 0 0
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54112 1 6 0 0 0
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56114 1 1 0 0 0
57115 1 1 0 0 0
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66124 1 1 0 0 0
M END
> <DATABASE_ID>
FDB023505
> <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)CCCCCCCCCCCCCCCCC)[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/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/h31,33,44-51,53-66,74-77,80-83,85-90H,5-30,32,34-41H2,1-4H3,(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>
CSXAHYACQIWDLT-CSEFEBGGSA-N
> <FORMULA>
C70H125N3O29
> <MOLECULAR_WEIGHT>
1472.7442
> <EXACT_MASS>
1471.839875053
> <JCHEM_ACCEPTOR_COUNT>
32
> <JCHEM_ATOM_COUNT>
227
> <JCHEM_AVERAGE_POLARIZABILITY>
162.726027570801
> <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-hydroxyoctadecylidene)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>
2.63
> <JCHEM_LOGP>
5.015965884875948
> <ALOGPS_LOGS>
-4.61
> <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>
361.91199999999964
> <JCHEM_ROTATABLE_BOND_COUNT>
52
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.60e-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-hydroxyoctadecylidene)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>
FDB023505
> <GENERIC_NAME>
Ganglioside GD3 (d18:1/18:0)
$$$$