syn-Copalyl diphosphate
PubChem CID: 5281991
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| Compound Synonyms | syn-Copalyl diphosphate, [(E)-5-[(1R,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] phosphono hydrogen phosphate, 5alpha,9beta,10alpha-labda-8(20),13-dien-15-yl diphosphate, CHEBI:29739, JCAIWDXKLCEQEO-HZEYQZKKSA-N, LMPR0104030003, Q27110252, 5alpha,9beta,10alpha-labda-8(20),13-dien-15-yl trihydrogen diphosphate, 3-methyl-5-[(1R,4aS,8aS)-5,5,8a-trimethyl-2-methylenedecahydronaphthalen-1-yl]pent-2-en-1-yl trihydrogen diphosphate |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Inchi Key | JCAIWDXKLCEQEO-HZEYQZKKSA-N |
| Rotatable Bond Count | 8.0 |
| Synonyms | 5alpha,9beta,10beta-labda-8(20),13-dien-15-yl diphosphate, 9alpha-copalyl diphosphate, syn-CPP |
| Heavy Atom Count | 29.0 |
| Compound Name | syn-Copalyl diphosphate |
| Description | Syn-copalyl diphosphate is a member of the class of compounds known as diterpenoids. Diterpenoids are terpene compounds formed by four isoprene units. Thus, syn-copalyl diphosphate is considered to be an isoprenoid lipid molecule. Syn-copalyl diphosphate is practically insoluble (in water) and a moderately acidic compound (based on its pKa). Syn-copalyl diphosphate can be found in rice, which makes syn-copalyl diphosphate a potential biomarker for the consumption of this food product. |
| Exact Mass | 450.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.194 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 739.0 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 450.4 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(E)-5-[(1R,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] phosphono hydrogen phosphate |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/b15-11+/t17-,18+,20-/m1/s1 |
| Smiles | C/C(=C\COP(=O)(O)OP(=O)(O)O)/CC[C@@H]1C(=C)CC[C@@H]2[C@@]1(CCCC2(C)C)C |
| Xlogp | 3.9 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C20H36O7P2 |
- 1. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Source_db:fooddb_chem_all