Globosides (GL4, Gb4, globotetraosyl Ceramide)
PubChem CID: 102601546
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| Compound Synonyms | BIDGDAHARPMCIU-CEBHBINMSA-N, Globosides (GL4, Gb4, globotetraosyl Ceramide), Ceramide,1-O-[o-2-(acetylamino)-2-Deoxy-b-d-galactopyranosyl-(1(R)3)-O-a-D-galactopyranosyl-(1(R)4)-O-b-D-galactopyranosyl-(1(R)4)-b-D-glucopyranosyl]- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 395.0 |
| Hydrogen Bond Donor Count | 15.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCC(CC3CCCC(CC4CCCCC4)C3)CC2)CC1 |
| Np Classifier Class | Neutral glycosphingolipids |
| Deep Smiles | CCCCCCCCCCCCC/C=C/[C@H]CNC=O)CCCCCCCCCCCCCCCCCCCCCCCC))))))))))))))))))))))))))CO[C@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O[C@@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O[C@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O[C@@H]O[C@H]CO))[C@@H][C@@H][C@H]6NC=O)C))))O))O)))))))O))))))))))))))))))O |
| Heavy Atom Count | 94.0 |
| Classyfire Class | Sphingolipids |
| Scaffold Graph Node Level | C1CCC(OC2CCOC(OC3CCC(OC4CCCOC4)OC3)C2)OC1 |
| Classyfire Subclass | Glycosphingolipids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1950.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 21.0 |
| Iupac Name | N-[(E,3R)-1-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-5-[(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]pentacosanamide |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 10.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C69H128N2O23 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CCOC(OC3CCC(OC4CCCOC4)OC3)C2)OC1 |
| Inchi Key | BIDGDAHARPMCIU-CEBHBINMSA-N |
| Rotatable Bond Count | 52.0 |
| Synonyms | globoside |
| Functional Groups | C/C=C/C, CC(=O)NC, CNC(C)=O, CO, CO[C@@H](C)OC, CO[C@H](C)OC |
| Compound Name | Globosides (GL4, Gb4, globotetraosyl Ceramide) |
| Exact Mass | 1352.89 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1352.89 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 1353.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 22.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C69H128N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-53(78)71-47(48(77)39-37-35-33-31-29-27-17-15-13-11-9-7-5-2)45-87-67-60(84)58(82)63(51(43-74)90-67)92-68-61(85)59(83)64(52(44-75)91-68)93-69-62(86)65(56(80)50(42-73)89-69)94-66-54(70-46(3)76)57(81)55(79)49(41-72)88-66/h37,39,47-52,54-69,72-75,77,79-86H,4-36,38,40-45H2,1-3H3,(H,70,76)(H,71,78)/b39-37+/t47?,48-,49-,50-,51-,52-,54-,55+,56+,57-,58-,59-,60-,61-,62-,63-,64+,65+,66+,67+,68+,69-/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Sphingolipids |
- 1. Outgoing r'ship
FOUND_INto/from Wisteria Floribunda (Plant) Rel Props:Reference:ISBN:9788172363093