Mrv0541 02241202292D
98101 0 0 1 0 999 V2000
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9.4857 -9.4331 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9587 -10.0678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2450 -10.8415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7181 -11.4764 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9048 -11.3374 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3600 -11.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.6089 -10.5374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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11.1652 -5.9044 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8723 -6.3294 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5939 -5.9295 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.6084 -5.1047 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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14.7590 -4.6889 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.4780 -5.0934 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.1879 -4.6729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9069 -5.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6168 -4.6569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3358 -5.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0457 -4.6409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7647 -5.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4745 -4.6249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1936 -5.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9034 -4.6090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6225 -5.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3323 -4.5930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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14.7498 -3.8639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.1902 -4.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.0392 -3.8639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.3248 -3.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6103 -3.8639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8958 -3.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1814 -3.8639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.4669 -3.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7524 -3.8639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.0380 -3.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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22.6090 -3.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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19.0366 -3.8639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3221 -3.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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16.1787 -3.8639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4642 -3.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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21 22 1 0 0 0 0
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34 43 1 1 0 0 0
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48 47 1 1 0 0 0
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M END
> <DATABASE_ID>
FDB028569
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C70H128N2O26/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-54(82)72-47(48(79)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)43-91-67-60(87)59(86)62(52(41-75)93-67)95-68-61(88)65(63(53(42-76)94-68)96-66-46(37-44(3)77)56(83)58(85)51(40-74)92-66)98-70(69(89)90)38-49(80)55(71-45(4)78)64(97-70)57(84)50(81)39-73/h46-53,55-68,73-76,79-81,83-88H,5-43H2,1-4H3,(H,71,78)(H,72,82)(H,89,90)/t46-,47+,48-,49+,50-,51-,52-,53-,55-,56-,57-,58+,59-,60-,61-,62-,63+,64?,65-,66+,67-,68+,70+/m1/s1
> <INCHI_KEY>
HHICAKHAJPYDIT-UKSMYEJCSA-N
> <FORMULA>
C70H128N2O26
> <MOLECULAR_WEIGHT>
1413.7631
> <EXACT_MASS>
1412.875532278
> <JCHEM_ACCEPTOR_COUNT>
26
> <JCHEM_AVERAGE_POLARIZABILITY>
160.9017629374911
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,4S,5R)-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-icosanamidooctadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
> <ALOGPS_LOGP>
3.49
> <JCHEM_LOGP>
5.86364547066667
> <ALOGPS_LOGS>
-4.51
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.863095472764376
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.820121970889766
> <JCHEM_PKA_STRONGEST_BASIC>
-3.5170531529252953
> <JCHEM_POLAR_SURFACE_AREA>
449.40000000000003
> <JCHEM_REFRACTIVITY>
353.65830000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
53
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.38e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5R)-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-icosanamidooctadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB028569
> <GENERIC_NAME>
Ganglioside GM2 (d18:0/20:0)
$$$$