Mrv1652305221920152D
78 84 0 0 0 0 999 V2000
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M END
> <DATABASE_ID>
FDB010908
> <DATABASE_NAME>
foodb
> <SMILES>
OCC1OC(OC2C(O)C(O)C(OC3C(O)C(O)C(OC4C(O)C(O)C(OC5C(O)C(O)C(OC6C(O)C(O)C(OC7C(O)C(O)C(O)OC7CO)OC6CO)OC5CO)OC4CO)OC3CO)OC2CO)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C42H72O36/c43-1-8-15(50)16(51)24(59)37(67-8)74-31-10(3-45)69-39(26(61)18(31)53)76-33-12(5-47)71-41(28(63)20(33)55)78-35-14(7-49)72-42(29(64)22(35)57)77-34-13(6-48)70-40(27(62)21(34)56)75-32-11(4-46)68-38(25(60)19(32)54)73-30-9(2-44)66-36(65)23(58)17(30)52/h8-65H,1-7H2
> <INCHI_KEY>
BNABBHGYYMZMOA-UHFFFAOYSA-N
> <FORMULA>
C42H72O36
> <MOLECULAR_WEIGHT>
1152.9995
> <EXACT_MASS>
1152.380328696
> <JCHEM_ACCEPTOR_COUNT>
36
> <JCHEM_ATOM_COUNT>
150
> <JCHEM_AVERAGE_POLARIZABILITY>
108.74745893536976
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
23
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(6-{[6-({6-[(6-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{[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]-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
-2.46
> <JCHEM_LOGP>
-13.557553092
> <ALOGPS_LOGS>
-0.63
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.684720883658816
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.131650584846009
> <JCHEM_PKA_STRONGEST_BASIC>
-3.944508597892285
> <JCHEM_POLAR_SURFACE_AREA>
585.2800000000003
> <JCHEM_REFRACTIVITY>
230.40320000000028
> <JCHEM_ROTATABLE_BOND_COUNT>
19
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.72e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[(6-{[6-({6-[(6-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{[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]-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB010908
> <GENERIC_NAME>
Maltoheptaose
$$$$