Mrv0541 02251208142D
100108 0 0 1 0 999 V2000
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M END
> <DATABASE_ID>
FDB029241
> <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(O)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/C54H92O46/c55-1-10-19(64)20(65)30(75)47(85-10)94-39-12(3-57)87-49(32(77)22(39)67)96-41-14(5-59)89-51(34(79)24(41)69)98-43-16(7-61)91-53(36(81)26(43)71)100-45-18(9-63)92-54(37(82)28(45)73)99-44-17(8-62)90-52(35(80)27(44)72)97-42-15(6-60)88-50(33(78)25(42)70)95-40-13(4-58)86-48(31(76)23(40)68)93-38-11(2-56)84-46(83)29(74)21(38)66/h10-83H,1-9H2/t10-,11+,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-/m0/s1
> <INCHI_KEY>
KEFAHNNQIPSIMC-WMKZAYDFSA-N
> <FORMULA>
C54H92O46
> <MOLECULAR_WEIGHT>
1477.2807
> <EXACT_MASS>
1476.485975556
> <JCHEM_ACCEPTOR_COUNT>
46
> <JCHEM_AVERAGE_POLARIZABILITY>
139.05542492584493
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
29
> <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-{[(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}-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
-2.32
> <JCHEM_LOGP>
-17.099224383333333
> <ALOGPS_LOGS>
-0.60
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.640739972227841
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.131159730645953
> <JCHEM_PKA_STRONGEST_BASIC>
-3.947988065878426
> <JCHEM_POLAR_SURFACE_AREA>
743.5800000000005
> <JCHEM_REFRACTIVITY>
295.2298
> <JCHEM_ROTATABLE_BOND_COUNT>
25
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.69e+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-{[(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}-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB029241
> <GENERIC_NAME>
Maltononaose
$$$$