Crocin III - Moligand™,≥98% , CAS No.55750-85-1

CAS: 55750-85-1 Cat. No.: C770782 Molecular Weight: 652.68

GRADE & PURITY Moligand™, ≥98%

Synonyms

Crocetin gentiobiosyl ester | (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-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)hexadeca-2

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Overview

Crocin III is a crocin isolated from Crocus sativus L. Crocins inhibit the growth of tumor cells and exhibit anti-inflammatory activity

Specifications

Synonyms

Crocetin gentiobiosyl ester | (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-((((2R, 3R, 4S, 5S, 6R)-3, 4, 5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)hexadeca-2

Specifications & Purity

Moligand™, ≥98%

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(=CC=CC=C(C)C=CC=C(C)C(=O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)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-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid
• InChIKey: VULLCGFNYWDRHL-YJOFKXFJSA-N
• INCHI: 1S/C32H44O14/c1-17(11-7-13-19(3)29(40)41)9-5-6-10-18(2)12-8-14-20(4)30(42)46-32-28(39)26(37)24(35)22(45-32)16-43-31-27(38)25(36)23(34)21(15-33)44-31/h5-14,21-28,31-39H,15-16H2,1-4H3,(H,40,41)/b6-5+,11-7+,12-8+,17-9+,18-10+,19-13+,20-14+/t21-,22-,23-,24-,25+,26+,27-,28-,31-,32+/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[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)/C=C/C=C(\C)/C(=O)O
• Alternate CAS: 55750-85-1
• Molecular Weight: 652.68

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 Disaccharides O-glycosyl compounds Fatty acid esters Heterocyclic fatty acids Hydroxy fatty acids Methyl-branched fatty acids Dicarboxylic acids and derivatives Unsaturated fatty acids Oxanes Enoate esters Secondary alcohols Polyols Acetals Carboxylic acids Oxacyclic compounds Hydrocarbon derivatives Primary alcohols Carbonyl compounds Organic oxides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Diterpenoid - Saccharolipid - Long-chain fatty acid - Disaccharide - Glycosyl compound - O-glycosyl compound - Branched fatty acid - Fatty acid ester - Heterocyclic fatty acid - Hydroxy fatty acid - Methyl-branched fatty acid - Dicarboxylic acid or derivatives - Fatty acyl - Unsaturated fatty acid - Oxane - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Secondary alcohol - Carboxylic acid ester - Polyol - Organoheterocyclic compound - Carboxylic acid derivative - Oxacycle - Carboxylic acid - Acetal - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Alcohol - Carbonyl group - Organic oxygen compound - Primary alcohol - 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 - disaccharide derivative - 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

• Sensitivity: Moisture sensitive;light sensitive
• Molecular Weight: 652.700 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 14
• Exact Mass: 652.273 Da
• Monoisotopic Mass: 652.273 Da
• Topological Polar Surface Area: 233.000 Ų
• Heavy Atom Count: 46
• Formal Charge: 0
• Complexity: 1250.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 10
• 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