Man(a1-6)[Xyl(b1-2)]Man(b1-4)GlcNAc(b1-4)[Fuc(a1-3)]GlcNAc
PubChem CID: 44263865
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| Compound Synonyms | MUXF, carbohydrate moiety of bromelain, M0XF(3), Bromelain, Technical Grade, CHEBI:53469, Fuc-alpha-(1->3)-[Man-alpha-(1->6)-[Xyl-beta-(1->2)]-Man-beta-(1->4)-GlcNAc-beta-(1->4)]-GlcNAc, Man(a1-6)[Xyl(b1-2)]Man(b1-4)GlcNAc(b1-4)[Fuc(a1-3)]GlcNAc, alpha-L-Fuc-(1->3)-[alpha-D-Man-(1->6)-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)]-D-GlcNAc, alpha-L-fucopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)-[beta-D-xylopyranosyl-(1->2)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranose, alpha-L-fucosyl-(1->3)-[alpha-D-mannosyl-(1->6)-[beta-D-xylosyl-(1->2)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)]-N-acetyl-D-glucosamine, alpha-L-Fucp-(1->3)-[alpha-D-Manp-(1->6)-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)]-D-GlcpNAc, bromelaine, Epitope ID:115005, UNMLVGNWZDHBRA-UFAVQCRNSA-N, GLXC-19140, G75415WF, Q27124066, N_FULL_22100100000000_GS_1023_c1 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 483.0 |
| Hydrogen Bond Donor Count | 18.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCC(CC3CCCCC3)C(CC3CCC(CC4CCCCC4CC4CCCCC4)CC3)C2)CC1 |
| Np Classifier Class | Polysaccharides |
| Deep Smiles | OC[C@H]O[C@@H]O[C@@H][C@@H]CO))OC[C@@H][C@H]6O[C@@H]O[C@@H]C)[C@H][C@H][C@@H]6O))O))O)))))))NC=O)C))))O))))))[C@@H][C@H][C@@H]6O[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[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O))O)))))))O))NC=O)C |
| Heavy Atom Count | 70.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(OCC2CCC(OC3CCCCO3)C(OC3CCC(OC4COCCC4OC4CCCCO4)OC3)O2)OC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1680.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 28.0 |
| Iupac Name | N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-5-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -11.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C39H66N2O29 |
| Scaffold Graph Node Bond Level | C1CCC(OCC2CCC(OC3CCCCO3)C(OC3CCC(OC4COCCC4OC4CCCCO4)OC3)O2)OC1 |
| Inchi Key | UNMLVGNWZDHBRA-UFAVQCRNSA-N |
| Rotatable Bond Count | 16.0 |
| Synonyms | bromelain |
| Functional Groups | CC(=O)NC, CO, COC(C)O, CO[C@@H](C)OC, CO[C@H](C)OC |
| Compound Name | Man(a1-6)[Xyl(b1-2)]Man(b1-4)GlcNAc(b1-4)[Fuc(a1-3)]GlcNAc |
| Exact Mass | 1026.38 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1026.38 |
| Hydrogen Bond Acceptor Count | 29.0 |
| Molecular Weight | 1026.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 29.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C39H66N2O29/c1-9-19(48)24(53)29(58)38(62-9)69-32-18(41-11(3)46)34(59)63-15(6-44)31(32)68-35-17(40-10(2)45)23(52)30(14(5-43)65-35)67-39-33(70-37-27(56)20(49)12(47)7-60-37)26(55)22(51)16(66-39)8-61-36-28(57)25(54)21(50)13(4-42)64-36/h9,12-39,42-44,47-59H,4-8H2,1-3H3,(H,40,45)(H,41,46)/t9-,12+,13+,14+,15+,16+,17+,18+,19+,20-,21+,22+,23+,24+,25-,26-,27+,28-,29-,30+,31+,32+,33-,34?,35-,36-,37-,38-,39-/m0/s1 |
| Smiles | C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2NC(=O)C)O)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)NC(=O)C)O)O)O |
| Np Classifier Biosynthetic Pathway | Carbohydrates |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Saccharides |
- 1. Outgoing r'ship
FOUND_INto/from Ananas Comosus (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9780896038776