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| CAS No.: | 55750-85-1 |
| Molecular Formula | C₃₂H₄₄O₁₄ |
| Molecular Weight | 652.7g/mol |
| Purity | HPLC>98% |
| Chemical Family | Diterpenoids |
IUPAC Name: (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-[(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]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid
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
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)O
Isomeric SMILES: C/C(=CC=CC=C(/C)C=CC=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
Synonyms: Crocin III; 55750-85-1; Crocin 3; beta-D-gentiobiosyl crocetin; trans-Crocetin (beta-D-gentiobiosyl) ester; CHEMBL450567; CHEBI:62769; crocetin mono(beta-gentiobiosyl) ester; …
Botanical Source: Crocus sativus L.
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