Mrv1652305221920442D
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M CHG 1 75 -1
M END
> <DATABASE_ID>
FDB020524
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@]1(CO)O[C@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@]([H])(O[C@]3([H])[C@@]([H])(CO)O[C@]([H])(O[C@]4([H])[C@@]([H])(CO)O[C@]([H])(OC)[C@@]([H])(O)[C@@]4([H])OC(C)=O)[C@@]([H])(O)[C@@]3([H])OC(C)=O)[C@@]([H])(O)[C@@]2([H])OC(C)=O)[C@@]([H])(N=C(C)[O-])[C@@]([H])(O)[C@]1([H])O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@@]2([H])O[C@]([H])(C(O)=O)[C@@]([H])(O[C@@]3([H])O[C@]([H])(CO)[C@@]([H])(O[C@@]4([H])O[C@]([H])(CO)[C@@]([H])(OC)[C@]([H])(OC(C)=O)[C@]4([H])O)[C@]([H])(OC(C)=O)[C@]3([H])O)[C@]([H])(OC(C)=O)[C@]2([H])O)[C@]([H])(OC(C)=O)[C@]1([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C66H101NO49/c1-18(75)67-33-34(83)42(26(11-68)102-59(33)110-44-29(14-71)106-63(38(87)51(44)97-21(4)78)113-46-30(15-72)107-64(39(88)53(46)99-23(6)80)111-45-28(13-70)103-60(94-10)35(84)50(45)96-20(3)77)109-61-37(86)52(98-22(5)79)48(32(17-74)105-61)114-66-41(90)55(101-25(8)82)56(57(116-66)58(91)92)115-65-40(89)54(100-24(7)81)47(31(16-73)108-65)112-62-36(85)49(95-19(2)76)43(93-9)27(12-69)104-62/h26-57,59-66,68-74,83-90H,11-17H2,1-10H3,(H,67,75)(H,91,92)/p-1/t26-,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+,59-,60+,61-,62-,63-,64-,65-,66+/m1/s1
> <INCHI_KEY>
XOYXESIZZFUVRD-UVSAJTFZSA-M
> <FORMULA>
C66H100NO49
> <MOLECULAR_WEIGHT>
1691.4775
> <EXACT_MASS>
1690.536393683
> <JCHEM_ACCEPTOR_COUNT>
43
> <JCHEM_ATOM_COUNT>
216
> <JCHEM_AVERAGE_POLARIZABILITY>
158.78778853776058
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-[(2R,3S,4R,5S,6R)-5-{[(2R,3S,4R,5R,6R)-4-(acetyloxy)-5-{[(2S,3S,4R,5S,6S)-4-(acetyloxy)-5-{[(2R,3S,4R,5R,6R)-4-(acetyloxy)-5-{[(2R,3S,4R,5R,6R)-4-(acetyloxy)-3-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-carboxy-3-hydroxyoxan-2-yl]oxy}-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[(2R,3R,4R,5S,6R)-4-(acetyloxy)-6-{[(2R,3R,4R,5S,6R)-4-(acetyloxy)-6-{[(2R,3R,4R,5S,6S)-4-(acetyloxy)-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]ethanecarboximidate
> <ALOGPS_LOGP>
-0.03
> <JCHEM_LOGP>
-10.102414386666666
> <ALOGPS_LOGS>
-2.21
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
5.42170355095243
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.06953220940345
> <JCHEM_PKA_STRONGEST_BASIC>
-3.962766109948096
> <JCHEM_POLAR_SURFACE_AREA>
717.1800000000005
> <JCHEM_REFRACTIVITY>
358.4200999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
39
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.04e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R,3S,4R,5S,6R)-5-{[(2R,3S,4R,5R,6R)-4-(acetyloxy)-5-{[(2S,3S,4R,5S,6S)-4-(acetyloxy)-5-{[(2R,3S,4R,5R,6R)-4-(acetyloxy)-5-{[(2R,3S,4R,5R,6R)-4-(acetyloxy)-3-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-carboxy-3-hydroxyoxan-2-yl]oxy}-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[(2R,3R,4R,5S,6R)-4-(acetyloxy)-6-{[(2R,3R,4R,5S,6R)-4-(acetyloxy)-6-{[(2R,3R,4R,5S,6S)-4-(acetyloxy)-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]ethanecarboximidate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB020524
> <GENERIC_NAME>
Acemannan
$$$$