Trigalacturonic acid

CAT: 0024-sc-222371Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0024-sc-222371Size:5 mg

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CAS Number

6037-45-2

Chemical Information

Trigalacturonic acid

structure given in first source

CAS Number	6037-45-2
PubChem CID	3081397
IUPAC Name	(2S,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-carboxy-6-[(1S,2R,3R,4R)-1-carboxy-1,3,4-trihydroxy-5-oxopentan-2-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular Formula	C18H26O19
Molecular Weight	546.4
XLogP	-6.4
Topological Polar Surface Area	328
Hydrogen Bond Donor Count	11
Hydrogen Bond Acceptor Count	19
Rotatable Bond Count	11
Heavy Atom Count	37
Formal Charge	0
Complexity	836

SMILES

C(=O)[C@@H]([C@H]([C@H]([C@@H](C(=O)O)O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)C(=O)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)C(=O)O)O)O)O)O)O)O)O

InChI

InChI=1S/C18H26O19/c19-1-2(20)3(21)10(9(27)14(28)29)34-18-8(26)6(24)11(13(37-18)16(32)33)35-17-7(25)4(22)5(23)12(36-17)15(30)31/h1-13,17-18,20-27H,(H,28,29)(H,30,31)(H,32,33)/t2-,3+,4-,5+,6+,7+,8+,9-,10+,11+,12-,13-,17-,18-/m0/s1

InChIKey

FMNDXLWVYMQMHF-XKLWFNJZSA-N

Chemical Structure

2D Structure

CAS: 6037-45-2

CID: 3081397

Formula: C18H26O19

MW: 546.4

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	546.4
XLogP3	-6.4
Hydrogen Bond Donor Count	11
Hydrogen Bond Acceptor Count	19
Rotatable Bond Count	11
Exact Mass	546.10682860
Monoisotopic Mass	546.10682860
Topological Polar Surface Area	328 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	836
Isotope Atom Count	0
Defined Atom Stereocenter Count	14
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Alternative Products

Catalog	Name
HY-125715-01	Trigalacturonic acid
TRC-T793755-1MG	Trigalacturonic Acid (>90%)
166941	Trigalacturonic Acid discontinued. See 297787
OR1071368-01	Acid-apeg6-acid
MBS6083807-01	Medronic Acid (Methylenebiphosphonic Acid, Methylenediphosphonic Acid, Methanebisphosphonic Acid, Methanediphosphonic Acid, MDP)
L2500-01	Lipoic Acid (Thioctic Acid, (±) -α-Lipoic Acid)
041005	Cacodylic Acid (dimethylarsonic acid, dimethylarsinic acid)
MBS641082-01	Lipoic Acid (Thioctic Acid, Alpha Lipoic Acid)
275335-01	Ethylenediaminediacetic acid dipropionic acid
O8099-01	Oxalacetic Acid (Oxaloacetic acid)

Trigalacturonic acid

Chemical Information

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