Citroside A - ≥96% , CAS No.120330-44-1

CAS: 120330-44-1 Cat. No.: C1237736 PubChem CID: 14312562

GRADE & PURITY ≥96%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Action Type

INHIBITOR

Purity

≥96%

Names and Identifiers

• Canonical Smiles: CC(=O)C=C=C1C(CC(CC1(C)OC2C(C(C(C(O2)CO)O)O)O)O)(C)C
• InChIKey: XTODSGVDHGMKSN-SIEIHWOKSA-N
• INCHI: 1S/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(22)8-19(13,4)27-17-16(25)15(24)14(23)12(9-20)26-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3/t6?,11-,12+,14+,15-,16+,17-,19+/m0/s1
• Isomeric SMILES: CC(=O)C=C=C1[C@](C[C@H](CC1(C)C)O)(C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
• Alternate CAS: 120330-44-1
• PubChem CID: 14312562
• MeSH Entry Terms: citroside A

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Terpene glycosides

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Terpene glycosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Terpene glycosides
• Alternative Parents: Sesquiterpenoids Hexoses O-glycosyl compounds Oxanes Enones Acryloyl compounds Secondary alcohols Ketones Cyclic alcohols and derivatives Polyols Oxacyclic compounds Acetals Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Terpene glycoside - Megastigmane sesquiterpenoid - Sesquiterpenoid - Hexose monosaccharide - Glycosyl compound - O-glycosyl compound - Monosaccharide - Oxane - Acryloyl-group - Cyclic alcohol - Enone - Ketone - Secondary alcohol - Organoheterocyclic compound - Oxacycle - Acetal - Polyol - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alcohol - Carbonyl group - Primary alcohol - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.
• External Descriptors: terpene glycoside

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

Chemical and Physical Properties

• Molecular Weight: 386.400 g/mol
• XLogP3: -1.600
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 386.194 Da
• Monoisotopic Mass: 386.194 Da
• Topological Polar Surface Area: 137.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 623.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 7
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1