Man2XylManGlcNAc2
PubChem CID: 91859753
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| Compound Synonyms | Man2XylManGlcNAc2, CHEBI:152134, Q63396533, Manalpha1-3(Manalpha1-6)(Xylbeta1-2)Manbeta1-4GlcNAcbeta1-4GlcNAcbeta, Xyl(b1-2)[Man(a1-3)][Man(a1-6)]Man(b1-4)GlcNAc(b1-4)b-GlcNAc, Manalpha1->6(Manalpha1->3)(Xylbeta1->2)Manbeta1->4GlcNAcbeta1->4GlcNAcbeta, alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc, alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-[beta-D-xylopyranosyl-(->2)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose, alpha-D-mannosyl-(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-beta-D-glucosamine, alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc, beta-D-xylo-pentopyranosyl-(1->2)-[alpha-D-manno-hexopyranosyl-(1->3)][alpha-D-manno-hexopyranosyl-(1->6)]-beta-D-manno-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranose, Man-alpha-(1->6)-[Man-alpha-(1->3)]-[Xyl-beta-(1->2)]-Man-beta-(1->4)-GlcNAc-beta-(1->4)-GlcNAcbeta, WURCS=2.0/4,6,5/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a212h-1b_1-5][a1122h-1a_1-5]/1-1-2-3-4-4/a4-b1_b4-c1_c2-d1_c3-e1_c6-f1 |
|---|---|
| Topological Polar Surface Area | 504.0 |
| Hydrogen Bond Donor Count | 19.0 |
| Heavy Atom Count | 71.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1700.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 29.0 |
| Iupac Name | N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5R,6R)-5-hydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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]oxyoxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide |
| Prediction Hob | 0.0 |
| Xlogp | -12.1 |
| Molecular Formula | C39H66N2O30 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZMOFNTJDOXHCRX-FUBKJYJRSA-N |
| Fcsp3 | 0.9487179487179488 |
| Logs | -0.355 |
| Rotatable Bond Count | 17.0 |
| Logd | -3.594 |
| Compound Name | Man2XylManGlcNAc2 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1042.37 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1042.37 |
| Hydrogen Bond Acceptor Count | 30.0 |
| Molecular Weight | 1042.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 29.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 2.0544657999999947 |
| Inchi | InChI=1S/C39H66N2O30/c1-9(46)40-17-23(53)30(14(5-44)63-34(17)60)68-35-18(41-10(2)47)24(54)31(15(6-45)66-35)69-39-33(71-37-27(57)19(49)11(48)7-61-37)32(70-38-29(59)26(56)21(51)13(4-43)65-38)22(52)16(67-39)8-62-36-28(58)25(55)20(50)12(3-42)64-36/h11-39,42-45,48-60H,3-8H2,1-2H3,(H,40,46)(H,41,47)/t11-,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+/m1/s1 |
| Smiles | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)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[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)NC(=O)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amaranthus Spinosus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Piper Dilatatum (Plant) Rel Props:Source_db:cmaup_ingredients