Mrv0541 02251208132D
111120 0 0 1 0 999 V2000
10.8195 -15.7710 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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12.0570 -16.4854 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8195 -17.1999 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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14.3233 -8.8739 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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9.3733 -7.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3733 -4.5870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7358 -8.1594 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.7358 -9.5884 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5483 -6.0160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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15.5608 -9.5884 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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8.1358 -8.1594 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8982 -7.4449 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8982 -6.0160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2108 -8.1594 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3107 -8.1594 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5483 -8.8739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0732 -7.4449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.8982 -8.8739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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17.2108 -6.7304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9733 -7.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4483 -7.4449 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.4483 -8.8739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3107 -9.5884 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.0358 -6.7304 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.5608 -6.7304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.2734 -7.4449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1358 -9.5884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8982 -10.3029 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.4483 -6.0160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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18.0358 -5.3015 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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17.2108 -5.3015 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.4483 -4.5870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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16.7983 -4.5870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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18.0358 -3.8726 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.2734 -4.5870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2108 -3.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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12.2161 -19.6662 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.8661 -19.6662 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.6286 -20.3807 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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13.4536 -20.3807 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.6911 -19.6662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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15.1036 -20.3807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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3 5 1 0 0 0 0
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16 20 1 1 0 0 0
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53 57 1 0 0 0 0
53 58 1 0 0 0 0
54 59 1 6 0 0 0
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58 61 1 0 0 0 0
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60 65 1 1 0 0 0
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65 70 1 0 0 0 0
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M END
> <DATABASE_ID>
FDB029240
> <DATABASE_NAME>
foodb
> <SMILES>
OC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](O)[C@H](O[C@@H]4[C@@H](O)[C@H](O)[C@H](O[C@@H]5[C@@H](O)[C@H](O)[C@H](O[C@@H]6[C@@H](O)[C@H](O)[C@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]%10[C@H](O)[C@@H](O)C(O)O[C@@H]%10CO)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@H]6CO)O[C@H]5CO)O[C@H]4CO)O[C@H]3CO)O[C@H]2CO)[C@@H](O)[C@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C60H102O51/c61-1-11-21(71)22(72)33(83)52(94-11)104-43-13(3-63)96-54(35(85)24(43)74)106-45-15(5-65)98-56(37(87)26(45)76)108-47-17(7-67)100-58(39(89)28(47)78)110-49-19(9-69)102-60(41(91)30(49)80)111-50-20(10-70)101-59(40(90)31(50)81)109-48-18(8-68)99-57(38(88)29(48)79)107-46-16(6-66)97-55(36(86)27(46)77)105-44-14(4-64)95-53(34(84)25(44)75)103-42-12(2-62)93-51(92)32(82)23(42)73/h11-92H,1-10H2/t11-,12+,13-,14+,15-,16+,17-,18+,19-,20-,21-,22+,23+,24-,25+,26-,27+,28-,29+,30-,31-,32+,33-,34+,35-,36+,37-,38+,39-,40-,41-,42+,43-,44+,45-,46+,47-,48+,49-,50-,51?,52-,53+,54-,55+,56-,57+,58-,59-,60-/m0/s1
> <INCHI_KEY>
RJQKKZNUWRIHCS-VBNQBVOGSA-N
> <FORMULA>
C60H102O51
> <MOLECULAR_WEIGHT>
1639.4213
> <EXACT_MASS>
1638.538798986
> <JCHEM_ACCEPTOR_COUNT>
51
> <JCHEM_AVERAGE_POLARIZABILITY>
153.545752673736
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
32
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4R,5R,6S)-2-{[(2S,3R,4S,5S,6S)-6-{[(2S,3R,4S,5S,6S)-6-{[(2S,3R,4S,5S,6S)-6-{[(2S,3R,4S,5S,6S)-6-{[(2S,3R,4S,5S,6S)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
-2.22
> <JCHEM_LOGP>
-18.870060028999998
> <ALOGPS_LOGS>
-0.58
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.640739964535532
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.131159730645477
> <JCHEM_PKA_STRONGEST_BASIC>
-3.947988065882048
> <JCHEM_POLAR_SURFACE_AREA>
822.7300000000005
> <JCHEM_REFRACTIVITY>
327.6430999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
28
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.31e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5R,6S)-2-{[(2S,3R,4S,5S,6S)-6-{[(2S,3R,4S,5S,6S)-6-{[(2S,3R,4S,5S,6S)-6-{[(2S,3R,4S,5S,6S)-6-{[(2S,3R,4S,5S,6S)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB029240
> <GENERIC_NAME>
Maltodecaose
$$$$