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CHEBI:62771 - β-D-gentiobiosyl β-D-glucosyl crocetin
| Formula | C38H54O19 |
| Net Charge | 0 |
| Average Mass | 814.831 |
| Monoisotopic Mass | 814.32593 |
| 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]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/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 |
| InChIKey | CZSBHMFVVLYIQQ-DRVLGOCHSA-N |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| β-D-gentiobiosyl β-D-glucosyl crocetin (CHEBI:62771) is a diester (CHEBI:51307) |
| β-D-gentiobiosyl β-D-glucosyl crocetin (CHEBI:62771) is a β-D-glucoside (CHEBI:22798) |
| Synonyms | Source |
|---|---|
| 1-[(2E,4E,6E,8E,10E,12E,14E)-β-D-glucopyranosyl 2,6,11,15-tetramethyl-2,4,6,8,10,12,14-hexadecaheptaenedioate] 6-O-β-D-glucopyranosyl-β-D-glucopyranose | HMDB |
| (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 | IUPAC |
| trans-crocetin (β-D-glucosyl)(β-D-gentibiosyl) ester | ChEBI |
| trans-crocetin (β-D-glucosyl)-(β-D-gentibiosyl) ester | ChEBI |
| tricrocin | HMDB |
| UniProt Name | Source |
|---|---|
| β-D-gentiobiosyl β-D-glucosyl crocetin | UniProt |
| Manual Xrefs | Databases |
|---|---|
| C17513 | KEGG COMPOUND |
| CPD-8665 | MetaCyc |
| HMDB0002376 | HMDB |
| Registry Numbers | Sources |
|---|---|
| Reaxys:1615324 | Reaxys |
| Citations |
|---|