beta-D-gentiobiosyl crocetin (CHEBI:62769)

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CHEBI:62769 - β-D-gentiobiosyl crocetin

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ChEBI ID	CHEBI:62769
ChEBI Name	β-D-gentiobiosyl crocetin
Stars
ASCII Name	beta-D-gentiobiosyl crocetin
Definition	A dicarboxylic acid monoester resulting from the formal condensation of one of the carboxylic acid groups of crocetin with the anomeric hydroxy group of β-D-gentiobiose.
Last Modified	24 July 2014
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\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChI	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
InChIKey	VULLCGFNYWDRHL-YJOFKXFJSA-N

Roles Classification

Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base).

ChEBI Ontology

Outgoing Relation(s)
	β-D-gentiobiosyl crocetin (CHEBI:62769) has functional parent crocetin (CHEBI:3918)
	β-D-gentiobiosyl crocetin (CHEBI:62769) has functional parent gentiobiose (CHEBI:28066)
	β-D-gentiobiosyl crocetin (CHEBI:62769) is a dicarboxylic acid monoester (CHEBI:36244)
	β-D-gentiobiosyl crocetin (CHEBI:62769) is a disaccharide derivative (CHEBI:63353)
	β-D-gentiobiosyl crocetin (CHEBI:62769) is a glycoside (CHEBI:24400)
	β-D-gentiobiosyl crocetin (CHEBI:62769) is conjugate acid of β-D-gentiobiosyl crocetin(1−) (CHEBI:62770)
Incoming Relation(s)
	crocin-1 (CHEBI:79068) has functional parent β-D-gentiobiosyl crocetin (CHEBI:62769)
	β-D-gentiobiosyl crocetin(1−) (CHEBI:62770) is conjugate base of β-D-gentiobiosyl crocetin (CHEBI:62769)

IUPAC Name
1-O-[(2E,4E,6E,8E,10E,12E,14E)-15-carboxy-2,6,11-trimethylhexadeca-2,4,6,8,10,12,14-heptaenoyl]-6-O-β-D-glucopyranosyl-β-D-glucopyranose

Synonyms	Source
crocetin mono(β-gentiobiosyl) ester	ChEBI
all-trans-crocetin mono(β-D-gentiobiosyl) ester	ChEBI
trans-crocetin β-D-gentiobiosyl ester	ChEBI

Manual Xrefs	Databases
CPD-8664	MetaCyc

Registry Numbers	Sources
Reaxys:1614638	Reaxys

Citations