Crocin II - 10mM in DMSO , CAS No.55750-84-0

CAS: 55750-84-0 Cat. No.: C580355 Formula: C₃₈H₅₄O₁₉ Molecular Weight: 814.82 PubChem CID: 9940690

GRADE & PURITY 10mM in DMSO

Synonyms

AKOS030530137 | All-trans-crocetin beta-D-gentiobiosyl-beta-D-glucosyl ester | 1-[(2E,4E,6E,8E,10E,12E,14E)-b-D-glucopyranosyl 2,6,11,15-tetramethyl-2,4,6,8,10,12,14-hexadecaheptaenedioate] 6-O-b-D-glucopyranosyl-b-D-Glucopyranose | UNII-ZF2MOD2N6Y | DTXS

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonyms

AKOS030530137 | All-trans-crocetin beta-D-gentiobiosyl-beta-D-glucosyl ester | 1-[(2E,4E,6E,8E,10E,12E,14E)-b-D-glucopyranosyl 2,6,11,15-tetramethyl-2,4,6,8,10,12,14-hexadecaheptaenedioate] 6-O-b-D-glucopyranosyl-b-D-Glucopyranose | UNII-ZF2MOD2N6Y | DTXS

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Names and Identifiers

• Pubchem Sid: 528775680
• 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)OC3C(C(C(C(O3)CO)O)O)O
• IUPAC Name: 1-O-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 16-O-[(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] (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate
• InChIKey: CZSBHMFVVLYIQQ-DRVLGOCHSA-N
• INCHI: 1S/C38H54O19/c1-18(11-7-13-20(3)34(50)56-37-32(48)29(45)26(42)23(16-40)54-37)9-5-6-10-19(2)12-8-14-21(4)35(51)57-38-33(49)30(46)27(43)24(55-38)17-52-36-31(47)28(44)25(41)22(15-39)53-36/h5-14,22-33,36-49H,15-17H2,1-4H3/b6-5+,11-7+,12-8+,18-9+,19-10+,20-13+,21-14+/t22-,23-,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,36-,37+,38+/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[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
• PubChem CID: 9940690
• Molecular Weight: 814.82

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: light sensitive
• Molecular Weight: 814.800 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 11
• Hydrogen Bond Acceptor Count: 19
• Rotatable Bond Count: 17
• Exact Mass: 814.326 Da
• Monoisotopic Mass: 814.326 Da
• Topological Polar Surface Area: 312.000 Ų
• Heavy Atom Count: 57
• Formal Charge: 0
• Complexity: 1550.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 15
• 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