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Pectic acid

CAT: 0926-YP33892-01Size: 0.025 kgDry Ice: NoHazardous: No
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CAT#:0926-YP33892-01Size:0.025 kg
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CAS Number
9046-40-6
MDL Number
MFCD00132862
Smiles
[*]O[C@H]1OC ([C@H] (O[C@H]2O[C@H] ([C@H] (O[C@H]3OC ([C@H] (O[*]) C (O) [C@@H]3O) C (=O) O) C (O) C2O) C (=O) O) C (O) [C@@H]1O) C (=O) OC
Controlled
No

Chemical Information

GlyTouCan:G17456LM

(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 has been reported in Stylosanthes humilis with data available.

CAS Number9046-40-6
PubChem CID439239
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
Molecular FormulaC18H26O19
Molecular Weight546.4
XLogP-6.1
Topological Polar Surface Area320
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count19
Rotatable Bond Count7
Heavy Atom Count37
Formal Charge0
Complexity853
SMILES
[C@H]1([C@H]([C@H](O[C@@H]([C@@H]1OC2[C@@H]([C@H]([C@H]([C@H](O2)C(=O)O)OC3[C@@H]([C@H]([C@H]([C@H](O3)C(=O)O)O)O)O)O)O)C(=O)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
Chemical Structure
2D Structure
2D structure of GlyTouCan:G17456LM
CAS: 9046-40-6
CID: 439239
Formula: C18H26O19
MW: 546.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight546.4
XLogP3-6.1
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count19
Rotatable Bond Count7
Exact Mass546.10682860
Monoisotopic Mass546.10682860
Topological Polar Surface Area320 Ų
Heavy Atom Count37
Formal Charge0
Complexity853
Isotope Atom Count0
Defined Atom Stereocenter Count13
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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