Tritriacontanoic Acid

Synopsis, Chemistry

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Also known as: Psyllic acid, 38232-03-0, Ceromelissic acid, 8063-16-9, 5lsy5b2356, C33:0

Molecular Formula

C₃₃H₆₆O₂

Molecular Weight

494.9 g/mol

InChI Key

HQRWEDFDJHDPJC-UHFFFAOYSA-N

FDA UNII

5LSY5B2356

Dried, ripe seeds of PLANTAGO PSYLLIUM; PLANTAGO INDICA; and PLANTAGO OVATA. Plantain seeds swell in water and are used as demulcents and bulk laxatives.

1 2D Structure

Tritriacontanoic Acid

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tritriacontanoic acid

2.1.2 InChI

InChI=1S/C33H66O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33(34)35/h2-32H2,1H3,(H,34,35)

2.1.3 InChI Key

HQRWEDFDJHDPJC-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O

2.2 Other Identifiers

2.2.1 UNII

5LSY5B2356

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Gum, Ispaghule

2. Isogel

3. Ispaghula

4. Ispaghule Gum

5. Metamucil

6. Plantaginis, Semen

7. Plantaglucide

8. Plantago Seed

9. Psyllium

10. Reguval

11. Seed, Plantago

12. Semen Plantaginis

2.3.2 Depositor-Supplied Synonyms

1. Psyllic Acid

2. 38232-03-0

3. Ceromelissic Acid

4. 8063-16-9

5. 5lsy5b2356

6. C33:0

7. Psyllium Seed Gum

8. Tritriacontanoicacid

9. Pysslostearic Acid

10. Unii-5lsy5b2356

11. Schembl7647614

12. Dtxsid90959174

13. Chebi:165446

14. Lmfa01010033

15. Zinc59065086

16. Fa 33:0

17. Yp58645

18. Fa(33:0)

19. Q2823315

2.4 Create Date

2005-08-09

3 Chemical and Physical Properties

Molecular Formula	C₃₃H₆₆O₂
Molecular Weight	494.9 g/mol
XLogP3	15.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	31
Exact Mass	494.50628134 g/mol
Monoisotopic Mass	494.50628134 g/mol
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	35
Formal Charge	0
Complexity	393
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1