1,2-Di-O-alpha-linolenoyl-3-O-beta-galactopyranosyl-sn-glycerol
PubChem CID: 21582567
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| Compound Synonyms | 63180-02-9, 1,2-Di-O-alpha-linolenoyl-3-O-beta-galactopyranosyl-sn-glycerol, Panaxcerol C, (9Z,9'Z,12Z,12'Z,15Z,15'Z)-(S)-3-(((2R,3R,4S,5R,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)propane-1,2-diyl bis(octadeca-9,12,15-trienoate), [(2S)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate, beta-D-Galactopyranoside, (2S)-2,3-bis[[(9Z,12Z,15Z)-1-oxo-9,12,15-octadecatrien-1-yl]oxy]propyl, CCRIS 8067, CHEMBL504351, SCHEMBL2582163, DTXSID901120179, 18:3-18:3-MGDG, 1-18:3-2-18:3-monogalactosyldiacylglycerol, 3-O-beta-Galactopyranosyl-sn-glycerol, 1,2-Di-O-alpha-linolenoyl, 1,2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol, (2S)-2,3-Bis[[(9Z,12Z,15Z)-1-oxo-9,12,15-octadecatrien-1-yl]oxy]propyl I(2)-D-galactopyranoside |
|---|---|
| Topological Polar Surface Area | 152.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2S)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate |
| Prediction Hob | 0.0 |
| Xlogp | 10.0 |
| Molecular Formula | C45H74O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QUZHZFAQJATMCA-QAZQWDDOSA-N |
| Fcsp3 | 0.6888888888888889 |
| Logs | -1.968 |
| Rotatable Bond Count | 35.0 |
| Logd | 3.871 |
| Compound Name | 1,2-Di-O-alpha-linolenoyl-3-O-beta-galactopyranosyl-sn-glycerol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 774.528 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 774.528 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 775.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 6.0 |
| Esol | -8.635477400000001 |
| Inchi | InChI=1S/C45H74O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,38-39,42-46,49-51H,3-4,9-10,15-16,21-37H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t38-,39-,42+,43+,44-,45-/m1/s1 |
| Smiles | CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 6.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lepidonia Jonesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Monodora Angolensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Rosa Canina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all