bis(beta-D-glucosyl) crocetin (CHEBI:62768)

EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:62768 - bis(β-D-glucosyl) crocetin

Take structure to advanced search

ChEBI ID	CHEBI:62768
ChEBI Name	bis(β-D-glucosyl) crocetin
Stars
ASCII Name	bis(beta-D-glucosyl) crocetin
Definition	A diester resulting from the formal condensation of each of the carboxylic acid groups of crocetin with an anomeric hydroxy group of β-D-glucopyranose.
Last Modified	15 September 2011
Submitter	Gareth Owen
Downloads	Molfile

Formula	C32H44O14
Net Charge	0
Average Mass	652.690
Monoisotopic Mass	652.27311
SMILES	CC(/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChI	InChI=1S/C32H44O14/c1-17(11-7-13-19(3)29(41)45-31-27(39)25(37)23(35)21(15-33)43-31)9-5-6-10-18(2)12-8-14-20(4)30(42)46-32-28(40)26(38)24(36)22(16-34)44-32/h5-14,21-28,31-40H,15-16H2,1-4H3/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
InChIKey	QBZWPZHDUZGTLS-IIDMIUPYSA-N

ChEBI Ontology

Outgoing Relation(s)
	bis(β-D-glucosyl) crocetin (CHEBI:62768) has functional parent crocetin (CHEBI:3918)
	bis(β-D-glucosyl) crocetin (CHEBI:62768) has functional parent β-D-glucose (CHEBI:15903)
	bis(β-D-glucosyl) crocetin (CHEBI:62768) is a diester (CHEBI:51307)
	bis(β-D-glucosyl) crocetin (CHEBI:62768) is a β-D-glucoside (CHEBI:22798)

IUPAC Name
bis[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)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

Synonyms	Source
crocetin di(β-D-glucopyranosyl) ester	ChEBI
dicrocin	HMDB
all-trans-crocetin di(β-D-glucosyl) ester	ChEBI
trans-crocetin di(β-D-glucosyl) ester	ChEBI

UniProt Name	Source
bis(β-D-glucosyl) crocetin	UniProt

Manual Xrefs	Databases
CPD-8667	MetaCyc
HMDB0002353	HMDB

Registry Numbers	Sources
Reaxys:7788081	Reaxys

Citations