(2Z,4E,6E,8E,10Z,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid
PubChem CID: 131752553
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| Topological Polar Surface Area | 233.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 46.0 |
| Description | Isolated from saffron. Crocin 3 is found in saffron and herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2Z,4E,6E,8E,10Z,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid |
| Nih Violation | True |
| Class | Prenol lipids |
| Xlogp | 1.5 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Diterpenoids |
| Molecular Formula | C32H44O14 |
| Inchi Key | VULLCGFNYWDRHL-BCMXLCDNSA-N |
| Rotatable Bond Count | 14.0 |
| State | Solid |
| Synonyms | Crocin 3, (2Z,6E,8E,10Z,12E,14E)-2,6,11,15-Tetramethyl-16-oxo-16-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hexadeca-2,4,6,8,10,12,14-heptaenoate |
| Compound Name | (2Z,4E,6E,8E,10Z,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid |
| Kingdom | Organic compounds |
| Exact Mass | 652.273 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 652.273 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 652.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 7.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| 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+ |
| Smiles | C/C(=C\C=C\C=C(\C)/C=C/C=C(\C)/C(=O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)/C=C/C=C(/C)\C(=O)O |
| Defined Bond Stereocenter Count | 7.0 |
| Taxonomy Direct Parent | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:fooddb_chem_all