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9046-40-6 molecular structure
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(2S,3R,4S,5R)-6-{[(2S,3R,4R,5R)-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

ChemBase ID: 128842
Molecular Formular: C18H26O19
Molecular Mass: 546.38764
Monoisotopic Mass: 546.10682861
SMILES and InChIs

SMILES:
O=C(O)[C@H]1OC(O[C@@H]2[C@H](O)[C@@H](O)C(O[C@@H]2C(=O)O)O[C@H]2[C@H](O[C@H](O)[C@H](O)[C@H]2O)C(=O)O)[C@H](O)[C@@H](O)[C@H]1O
Canonical SMILES:
OC(=O)[C@H]1OC(O[C@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O)C(=O)O)[C@@H]([C@H]([C@H]1OC1O[C@H](C(=O)O)[C@@H]([C@@H]([C@H]1O)O)O)O)O
InChI:
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
InChIKey:
LCLHHZYHLXDRQG-ZNKJPWOQSA-N

Cite this record

CBID:128842 http://www.chembase.cn/molecule-128842.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3R,4S,5R)-6-{[(2S,3R,4R,5R)-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
IUPAC Traditional name
(2S,3R,4S,5R)-6-{[(2S,3R,4R,5R)-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
Synonyms
Pectate
Poly(1,4-α-D-galacturonate)
α-D-Polygalacturonic acid
Pectic acid
CAS Number
9046-40-6
PubChem SID
162223146
PubChem CID
439239
Chemspider ID
388376
Wikipedia Title
Pectic_acid

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.5917594  H Acceptors 19 
H Donor 11  LogD (pH = 5.5) -12.595904 
LogD (pH = 7.4) -15.878933  Log P -5.5133867 
Molar Refractivity 100.3522 cm3 Polarizability 42.934612 Å3
Polar Surface Area 319.89 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

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