Crocetin gentiobiosylglucosyl ester

Base Information

• Chemical Name: Crocetin gentiobiosylglucosyl ester
• CAS No.: 55750-84-0
• Molecular Formula: C38H54O19
• Molecular Weight: 814.82
• Hs Code.: 29389090
• UNII: ZF2MOD2N6Y
• DSSTox Substance ID: DTXSID80856143
• Nikkaji Number: J40.299K,J662.771D
• Wikidata: Q27132166
• Metabolomics Workbench ID: 62411
• ChEMBL ID: CHEMBL2311863
• Mol file: 55750-84-0.mol

Synonyms:Crocin II;55750-84-0;crocetin gentiobiosylglucosyl ester;tricrocin;Crocin-2;beta-D-gentiobiosyl beta-D-glucosyl crocetin;Crocin 2;UNII-ZF2MOD2N6Y;ZF2MOD2N6Y;CHEBI:62771;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;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;trans-crocetin (beta-D-glucosyl)(beta-D-gentibiosyl) ester;All-trans-crocetin beta-D-gentiobiosyl-beta-D-glucosyl ester;trans-crocetin (beta-D-glucosyl)-(beta-D-gentibiosyl) ester;trans-Crocetin (beta-D-glucosyl)-(beta-D-gentiobiosyl) ester;CrocinII;(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl (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 (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate;1-[(2E,4E,6E,8E,10E,12E,14E)-beta-D-glucopyranosyl 2,6,11,15-tetramethyl-2,4,6,8,10,12,14-hexadecaheptaenedioate] 6-O-beta-D-glucopyranosyl-beta-D-glucopyranose;beta-D-Glucopyranose, 6-o-beta-D-glucopyranosyl-, 1-((2E,4E,6E,8E,10E,12E,14E)-beta-D-glucopyranosyl 2,6,11,15-tetramethyl-2,4,6,8,10,12,14-hexadecaheptaenedioate);13-cis-Crocin 2;CHEMBL2311863;SCHEMBL15726728;DTXSID80856143;HMS3887O09;HY-N0698;s9232;AKOS030530137;CCG-270508;AC-34859;AS-75256;CS-0009715;C17513;Q-100643;Q27132166;trans-Crocetin (beta-D-glucosyl) (beta-D-gentibiosyl) ester;ALL-TRANS-CROCETIN .BETA.-D-GENTIOBIOSYL-.BETA.-D-GLUCOSYL ESTER;TRANS-CROCETIN (.BETA.-D-GLUCOSYL)-(.BETA.-D-GENTIOBIOSYL) ESTER;.BETA.-D-GLUCOPYRANOSE, 6-O-.BETA.-D-GLUCOPYRANOSYL-, 1-((2E,4E,6E,8E,10E,12E,14E)-.BETA.-D-GLUCOPYRANOSYL 2,6,11,15-TETRAMETHYL-2,4,6,8,10,12,14-HEXADECAHEPTAENEDIOATE)

Chemical Property of Crocetin gentiobiosylglucosyl ester

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Refractive Index: 1.636
• Boiling Point: 1032.081 °C at 760 mmHg
• PKA: 12.50±0.70(Predicted)
• Flash Point: 309.764 °C
• PSA: 312.05000
• Density: 1.478 g/cm³
• LogP: -3.04940
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: -0.3
• Hydrogen Bond Donor Count: 11
• Hydrogen Bond Acceptor Count: 19
• Rotatable Bond Count: 17
• Exact Mass: 814.32592949
• Heavy Atom Count: 57
• Complexity: 1550

Purity/Quality:

98% ^*data from raw suppliers

Crocin?II(NewProduct) 98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• 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
• 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