TMP， disodium salt - ≥95% , CAS No.28749-63-5

CAS: 28749-63-5 Cat. No.: T769954 Fórmula: C₂₈H₂₉Na₂O₇P · xH₂O Peso molecular: 554.48 (anhydrous basis) Número CE: 249-197-7

GRADE & PURITY ≥95%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥95%

Nomes e identificadores

• Sorrisos canónicos: CC1=CC(=C(C=C1C2(C3=CC=CC=C3C(=O)O2)C4=CC(=C(C=C4C)OP(=O)([O-])[O-])C(C)C)C(C)C)O.[Na+].[Na+]
• InChIKey: SQUIXVJVXGLUIW-UHFFFAOYSA-L
• INCHI: 1S/C28H31O7P.2Na/c1-15(2)20-13-23(17(5)11-25(20)29)28(22-10-8-7-9-19(22)27(30)34-28)24-14-21(16(3)4)26(12-18(24)6)35-36(31,32)33;;/h7-16,29H,1-6H3,(H2,31,32,33);;/q;2*+1/p-2
• SMILES isoméricas: CC1=CC(=C(C=C1C2(C3=CC=CC=C3C(=O)O2)C4=CC(=C(C=C4C)OP(=O)([O-])[O-])C(C)C)C(C)C)O.[Na+].[Na+]
• Peso molecular: 554.48 (anhydrous basis)

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Prenol lipids
      • Subclass Terpene lactones

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Prenol lipids
• Subclass: Terpene lactones
• Intermediate Tree Nodes: Not available
• Direct Parent: Terpene lactones
• Alternative Parents: Phenyl phosphates Phthalides Aromatic monoterpenoids Benzofuranones Bicyclic monoterpenoids Phenylpropanes Cumenes Phenoxy compounds Meta cresols Toluenes 1-hydroxy-2-unsubstituted benzenoids Carboxylic acid esters Lactones Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Organic sodium salts Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Terpene lactone - Phenyl phosphate - Phthalide - Monoterpenoid - Bicyclic monoterpenoid - Benzofuranone - Isobenzofuranone - Aromatic monoterpenoid - P-cymene - Aryl phosphomonoester - Aryl phosphate - Phenylpropane - Cumene - Isocoumaran - M-cresol - Phenoxy compound - Toluene - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Phosphoric acid ester - Monocyclic benzene moiety - Organic phosphoric acid derivative - Benzenoid - Carboxylic acid ester - Lactone - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Carboxylic acid derivative - Organic alkali metal salt - Oxacycle - Organic oxygen compound - Organic sodium salt - Hydrocarbon derivative - Organic oxide - Organic salt - Organooxygen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propriedades químicas e físicas

• Peso molecular: 554.500 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 554.145 Da
• Monoisotopic Mass: 554.145 Da
• Topological Polar Surface Area: 119.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 828.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 3

XLogP3