beta-D-glucosyl crocetin , CAS No.58050-17-2

CAS: 58050-17-2 Cat. No.: B941399 PubChem CID: 10368299

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=CC=CC=C(C)C=CC=C(C)C(=O)OC1C(C(C(C(O1)CO)O)O)O)C=CC=C(C)C(=O)O
• IUPAC Name: (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid
• InChIKey: ZVGODNZUEWDIPM-YXRLTKITSA-N
• INCHI: 1S/C26H34O9/c1-16(11-7-13-18(3)24(31)32)9-5-6-10-17(2)12-8-14-19(4)25(33)35-26-23(30)22(29)21(28)20(15-27)34-26/h5-14,20-23,26-30H,15H2,1-4H3,(H,31,32)/b6-5+,11-7+,12-8+,16-9+,17-10+,18-13+,19-14+/t20-,21-,22+,23-,26+/m1/s1
• Isomeric SMILES: C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/C=C/C=C(\C)/C(=O)O
• Alternate CAS: 58050-17-2
• PubChem CID: 10368299

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Diterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Diterpenoids
• Alternative Parents: Saccharolipids Long-chain fatty acids Hexoses Fatty acid esters Heterocyclic fatty acids Hydroxy fatty acids Sugar acids and derivatives Methyl-branched fatty acids Dicarboxylic acids and derivatives Unsaturated fatty acids Oxanes Enoate esters Secondary alcohols Carboxylic acids Acetals Oxacyclic compounds Polyols Organic oxides Hydrocarbon derivatives Carbonyl compounds Primary alcohols
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Diterpenoid - Saccharolipid - Long-chain fatty acid - Hexose monosaccharide - Branched fatty acid - Fatty acid ester - Heterocyclic fatty acid - Hydroxy fatty acid - Methyl-branched fatty acid - Sugar acid - Dicarboxylic acid or derivatives - Fatty acyl - Unsaturated fatty acid - Monosaccharide - Oxane - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Secondary alcohol - Carboxylic acid ester - Acetal - Organoheterocyclic compound - Oxacycle - Carboxylic acid - Carboxylic acid derivative - Polyol - Primary alcohol - Alcohol - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organooxygen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.
• External Descriptors: dicarboxylic acid monoester - beta-D-glucoside

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: 490.500 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 11
• Exact Mass: 490.22 Da
• Monoisotopic Mass: 490.22 Da
• Topological Polar Surface Area: 154.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 950.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 7
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 7
• Covalently-Bonded Unit Count: 1