Mrv0541 02231220482D
100105 0 0 1 0 999 V2000
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15.1519 -4.1424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.3893 -9.9687 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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14.8498 -15.1102 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.1662 -8.0167 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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15.1519 -5.5714 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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20.5953 -8.8417 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.0084 -8.8417 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.7065 -15.5227 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.0084 -8.0167 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.7230 -7.6043 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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24.1676 -9.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8136 -14.7596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0906 -4.8569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <DATABASE_ID>
FDB024022
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](OC2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@@H]2O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)C1O)C(O)=O)[C@H](O)[C@H](O)CO
> <INCHI_IDENTIFIER>
InChI=1S/C54H89N3O41/c1-14-30(73)36(79)37(80)48(88-14)93-41-26(13-87-53(51(83)84)5-18(67)27(55-15(2)64)42(96-53)32(75)21(70)8-59)91-47(95-45-34(77)24(11-62)89-49(38(45)81)92-40(23(72)10-61)31(74)20(69)7-58)29(57-17(4)66)44(41)94-50-39(82)46(35(78)25(12-63)90-50)98-54(52(85)86)6-19(68)28(56-16(3)65)43(97-54)33(76)22(71)9-60/h7,14,18-50,59-63,67-82H,5-6,8-13H2,1-4H3,(H,55,64)(H,56,65)(H,57,66)(H,83,84)(H,85,86)/t14-,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-,53+,54-/m0/s1
> <INCHI_KEY>
KNWXPODBRXAWBX-PFNBIPCHSA-N
> <FORMULA>
C54H89N3O41
> <MOLECULAR_WEIGHT>
1436.28
> <EXACT_MASS>
1435.497149365
> <JCHEM_ACCEPTOR_COUNT>
41
> <JCHEM_AVERAGE_POLARIZABILITY>
135.76194942048883
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
26
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,4S,5R,6R)-2-{[(2R,3S,4R,5R,6S)-4-{[(2R,3R,4S,5S,6R)-4-{[(2S,4S,5R,6R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2R,3S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-5-acetamido-3-{[(2S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methoxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
> <ALOGPS_LOGP>
-2.01
> <JCHEM_LOGP>
-14.697296266000002
> <ALOGPS_LOGS>
-0.93
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.123687686519011
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.515718429001142
> <JCHEM_PKA_STRONGEST_BASIC>
-3.8894382594559263
> <JCHEM_POLAR_SURFACE_AREA>
714.5600000000003
> <JCHEM_REFRACTIVITY>
297.0989999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
31
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.67e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,4S,5R,6R)-2-{[(2R,3S,4R,5R,6S)-4-{[(2R,3R,4S,5S,6R)-4-{[(2S,4S,5R,6R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2R,3S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-5-acetamido-3-{[(2S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methoxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB024022
> <GENERIC_NAME>
Disialyllacto-N-fucopentaose II
$$$$