Gingerglycolipid B
PubChem CID: 10009754
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| Compound Synonyms | Gingerglycolipid B, 88168-90-5, [(2S)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate, beta-D-Galactopyranoside, (2S)-2-hydroxy-3-[[(9Z,12Z)-1-oxo-9,12-octadecadien-1-yl]oxy]propyl 6-O-alpha-D-galactopyranosyl-, beta-D-Galactopyranoside, 2-hydroxy-3-((1-oxo-9,12-octadecadienyl)oxy)propyl 6-O-alpha-D-galactopyranosyl-, (S-(Z,Z))-, ((2S)-2-hydroxy-3-((2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)oxan-2-yl)oxypropyl) (9Z,12Z)-octadeca-9,12-dienoate, 2-Hydroxy-3-((3,4,5-trihydroxy-6-(((3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)methyl)oxan-2-yl)oxy)propyl (9Z,12Z)-octadeca-9,12-dienoic acid, 2-Hydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl (9Z,12Z)-octadeca-9,12-dienoic acid, CHEBI:184627, DTXSID201316111, AKOS040734154, DGMG(18:2(9Z,12Z)/0:0), 1-(9Z,12Z-octadecadienoy)l-3-O-(6'-O-alpha-D-galactosyl-beta-D-galactosyl)-sn-glycerol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 225.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCCCC2)CC1 |
| Np Classifier Class | Glycosylmonoacylglycerols |
| Deep Smiles | CCCCC/C=CC/C=CCCCCCCCC=O)OC[C@H]CO[C@@H]O[C@H]CO[C@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O)))))))[C@@H][C@@H][C@H]6O))O))O)))))))O |
| Heavy Atom Count | 47.0 |
| Classyfire Class | Glycerolipids |
| Scaffold Graph Node Level | C1CCC(COC2CCCCO2)OC1 |
| Classyfire Subclass | Glycosylglycerols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 887.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(2S)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C33H58O14 |
| Scaffold Graph Node Bond Level | C1CCC(COC2CCCCO2)OC1 |
| Inchi Key | UHISGSDYAIIBMO-UMLSMIIMSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 24.0 |
| Synonyms | gingerglycolipid b |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=CC, CO, COC(C)=O, CO[C@@H](C)OC, CO[C@H](C)OC |
| Compound Name | Gingerglycolipid B |
| Exact Mass | 678.383 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 678.383 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 678.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C33H58O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(36)43-19-22(35)20-44-32-31(42)29(40)27(38)24(47-32)21-45-33-30(41)28(39)26(37)23(18-34)46-33/h6-7,9-10,22-24,26-35,37-42H,2-5,8,11-21H2,1H3/b7-6-,10-9-/t22-,23-,24-,26+,27+,28+,29+,30-,31-,32-,33+/m1/s1 |
| Smiles | CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[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)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | False |
| Np Classifier Superclass | Glycerolipids |
- 1. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Reference:ISBN:9788171360536