Mrv1652305221920462D          

 52 54  0  0  1  0            999 V2000
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   -3.5724   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 39  1  1  0  0  0
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M  END
> <DATABASE_ID>
FDB021453

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@]1(O)O[C@]([H])(C(O)=O)[C@]([H])(O[C@@]2([H])O[C@]([H])(C(O)=O)[C@]([H])(O[C@@]3([H])O[C@]([H])(C(O)=O)[C@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C18H26O19/c19-1-2(20)10(13(26)27)36-17(6(1)24)35-9-4(22)7(25)18(37-12(9)15(30)31)34-8-3(21)5(23)16(32)33-11(8)14(28)29/h1-12,16-25,32H,(H,26,27)(H,28,29)(H,30,31)/t1-,2+,3+,4+,5+,6+,7+,8+,9+,10-,11-,12-,16-,17-,18-/m0/s1

> <INCHI_KEY>
LCLHHZYHLXDRQG-MKJFYJHKSA-N

> <FORMULA>
C18H26O19

> <MOLECULAR_WEIGHT>
546.3876

> <EXACT_MASS>
546.10682865

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
46.02668370799885

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R,6S)-6-{[(2S,3R,4R,5R,6S)-2-carboxy-6-{[(2S,3R,4R,5R,6S)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-1.15

> <JCHEM_LOGP>
-5.513386895333333

> <ALOGPS_LOGS>
-0.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.1073443292455787

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5917594471702663

> <JCHEM_PKA_STRONGEST_BASIC>
-3.948769725523488

> <JCHEM_POLAR_SURFACE_AREA>
319.89000000000004

> <JCHEM_REFRACTIVITY>
100.35220000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.81e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R,6S)-6-{[(2S,3R,4R,5R,6S)-2-carboxy-6-{[(2S,3R,4R,5R,6S)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB021453

> <GENERIC_NAME>
Pectic acid

$$$$