Myrciacitrin V
PubChem CID: 10371340
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| Compound Synonyms | Myrciacitrin V, CHEBI:66421, (2S)-2-(2,5-dihydroxyphenyl)-5-hydroxy-6,8-dimethyl-4-oxo-3,4-dihydro-2H-chromen-7-yl 6-O-(4-hydroxybenzoyl)-beta-D-glucopyranoside, (2S)-6,8-dimethyl-5,7,2',5'-tetrahydroxyflavanone7-O-(6''-O-p-hydroxybenzoyl)-beta-D-glucopyranoside, [(2R,3S,4S,5R,6S)-6-[[(2S)-2-(2,5-dihydroxyphenyl)-5-hydroxy-6,8-dimethyl-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate, ((2R,3S,4S,5R,6S)-6-(((2S)-2-(2,5-dihydroxyphenyl)-5-hydroxy-6,8-dimethyl-4-oxo-2,3-dihydrochromen-7-yl)oxy)-3,4,5-trihydroxyoxan-2-yl)methyl 4-hydroxybenzoate, Q27134978, (2S)-6,8-Dimethyl-5,7,2',5'-tetrahydroxyflavanone7-O-(6''-O-p-hydroxybenzoyl)-b-D-glucopyranoside, (2S)-6,8-Dimethyl-5,7,2',5'-tetrahydroxyflavanone7-O-(6''-O-p-hydroxybenzoyl)-I2-D-glucopyranoside, 450414-00-3 |
|---|---|
| Topological Polar Surface Area | 213.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 972.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-6-[[(2S)-2-(2,5-dihydroxyphenyl)-5-hydroxy-6,8-dimethyl-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C30H30O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UNSZUCUHDNOPMN-FJPKCJJDSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.011 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.505 |
| Compound Name | Myrciacitrin V |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 598.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 598.169 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 598.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.841520841860469 |
| Inchi | InChI=1S/C30H30O13/c1-12-23(35)22-19(34)10-20(17-9-16(32)7-8-18(17)33)41-28(22)13(2)27(12)43-30-26(38)25(37)24(36)21(42-30)11-40-29(39)14-3-5-15(31)6-4-14/h3-9,20-21,24-26,30-33,35-38H,10-11H2,1-2H3/t20-,21+,24+,25-,26+,30-/m0/s1 |
| Smiles | CC1=C(C2=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC=C(C=C4)O)O)O)O)C)O[C@@H](CC2=O)C5=C(C=CC(=C5)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Myrica Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients