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

CAS: 28749-63-5 Cat. No.: T769954 분자식: C₂₈H₂₉Na₂O₇P · xH₂O 분자량: 554.48 (anhydrous basis) EC 번호: 249-197-7

GRADE & PURITY ≥95%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

사양 및 순도

≥95%

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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순수함

≥95%

이름과 식별자

• 정식 스마일: 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
• 이성체 SMILES: 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+]
• 분자량: 554.48 (anhydrous basis)

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 분자량: 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