Mrv0541 02241202292D
96 99 0 0 1 0 999 V2000
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10.0581 -10.9805 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.5851 -10.3457 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2989 -9.5719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4857 -9.4330 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9587 -10.0677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2449 -10.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7180 -11.4763 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9048 -11.3373 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3600 -11.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.1796 -5.0795 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.1651 -5.9043 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8722 -6.3293 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5938 -5.9295 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.6083 -5.1046 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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14.0485 -5.1103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7589 -4.6909 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.4773 -5.0964 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.1877 -4.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9062 -5.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6166 -4.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3351 -5.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0455 -4.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7639 -5.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4743 -4.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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22.6217 -5.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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25.4794 -4.9993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4853 -5.9214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7509 -3.8659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.1899 -4.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3245 -3.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6107 -3.4649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8955 -3.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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25.4685 -3.4691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1824 -3.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8975 -3.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6113 -3.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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20 21 1 0 0 0 0
20 24 1 6 0 0 0
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31 30 1 1 0 0 0
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43 45 1 0 0 0 0
48 47 1 1 0 0 0
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51 52 1 0 0 0 0
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58 54 1 0 0 0 0
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60 59 1 0 0 0 0
61 60 1 0 0 0 0
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M END
> <DATABASE_ID>
FDB028566
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCCCCCCCCCCCCCCC(=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/C68H124N2O26/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(80)70-45(46(77)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-89-65-58(85)57(84)60(50(39-73)91-65)93-66-59(86)63(61(51(40-74)92-66)94-64-44(35-42(3)75)54(81)56(83)49(38-72)90-64)96-68(67(87)88)36-47(78)53(69-43(4)76)62(95-68)55(82)48(79)37-71/h44-51,53-66,71-74,77-79,81-86H,5-41H2,1-4H3,(H,69,76)(H,70,80)(H,87,88)/t44-,45+,46-,47+,48-,49-,50-,51-,53-,54-,55-,56+,57-,58-,59-,60-,61+,62?,63-,64+,65-,66+,68+/m1/s1
> <INCHI_KEY>
DELAUYOYUNXIQV-GJAMDAMSSA-N
> <FORMULA>
C68H124N2O26
> <MOLECULAR_WEIGHT>
1385.71
> <EXACT_MASS>
1384.84423215
> <JCHEM_ACCEPTOR_COUNT>
26
> <JCHEM_AVERAGE_POLARIZABILITY>
156.66674011865555
> <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-octadecanamidooctadecyl]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>
3.13
> <JCHEM_LOGP>
4.974508140666668
> <ALOGPS_LOGS>
-4.36
> <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>
344.45630000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
51
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.00e-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-octadecanamidooctadecyl]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>
FDB028566
> <GENERIC_NAME>
Ganglioside GM2 (d18:0/18:0)
$$$$