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ACTIVE PHARMA INGREDIENTS

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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Citric acid, monoester with glycerol, 2-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]-2-hydroxybutanedioic acid, 36291-32-4, 1,1'-monoglyceride citrate, Citric acid, ester with glycerol, 9kxw8132hh

Molecular Formula

C₉H₁₄O₉

Molecular Weight

266.20 g/mol

InChI Key

VQENOYXMFIFHCY-UHFFFAOYSA-N

FDA UNII

9KXW8132HH

1 2D Structure

Monoglyceride Citrate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]-2-hydroxybutanedioic acid

2.1.2 InChI

InChI=1S/C9H14O9/c10-3-5(11)4-18-7(14)2-9(17,8(15)16)1-6(12)13/h5,10-11,17H,1-4H2,(H,12,13)(H,15,16)

2.1.3 InChI Key

VQENOYXMFIFHCY-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C(C(COC(=O)CC(CC(=O)O)(C(=O)O)O)O)O

2.2 Other Identifiers

2.2.1 UNII

9KXW8132HH

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Citric Acid, Monoester With Glycerol

2. 2-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]-2-hydroxybutanedioic Acid

3. 36291-32-4

4. 1,1'-monoglyceride Citrate

5. Citric Acid, Ester With Glycerol

6. 9kxw8132hh

7. 1,2,3-propanetricarboxylic Acid, 2-hydroxy-, 1-(2,3-dihydroxypropyl) Ester

8. 109350-12-1

9. Glyceryl Monocitrate

10. Einecs 252-951-8

11. Unii-9kxw8132hh

12. Schembl168114

13. Unii-4987gt719i

14. Dtxsid40865812

15. Chebi:166458

16. 1,2,3-propanetriol Mono(2-hydroxy-1,2,3-propanetricarboxylate)

17. 4987gt719i

18. 1,2,3-propanetricarboxylic Acid, 2-hydroxy-, Monoester With 1,2,3-propanetriol

19. Q27272685

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₄O₉
Molecular Weight	266.20 g/mol
XLogP3	-3
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	9
Exact Mass	266.06378202 g/mol
Monoisotopic Mass	266.06378202 g/mol
Topological Polar Surface Area	162 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	326
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1