Glycoside
GD134035
Name:
2-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-[(4,5-dihydroxy-6-{[3-hydroxy-2-(octadec-9-enamido)octadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl)oxy]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl)oxy]-5-acetamido-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acidFormula:
C68H122O26N2Smiles:
CCCCCCCCC=CCCCCCCCC(O)=NC(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3CC(C)=O)C(OC3(C(=O)O)CC(O)C(N=C(C)O)C(C(O)C(O)CO)O3)C2O)C(O)C1O)C(O)CCCCCCCCCCCCCCCAglycone:
CC(O)=NC1C(O)CC(O)(C(=O)O)OC1C(O)C(O)CO.CCCCCCCCC=CCCCCCCCC(O)=NC(CO)C(O)CCCCCCCCCCCCCCCSugarmoiety:
CC(=O)CC1C(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)OC(CO)C(O)C1OOther Identifiers
Properties
| HBA: | 28 | RingCount: | 4 |
| HBD: | 16 | FractionCSP3: | 0.91 |
| AlogP: | 3.9 | Num_rotatable_bonds: | 50 |
| MolWt: | 1383.71 | Num_heavy_atoms: | 96 |
| TPSA: | 456.38 | NumAromaticRings: | 0 |
Unique Aglycone
AD44972
Formula: C11H19O9N
Smiles:
CC(O)=NC1C(O)CC(O)(C(=O)O)OC1C(O)C(O)CO| HBA: | 10 | RingCount: | 1 |
| HBD: | 7 | FractionCSP3: | 0.82 |
| AlogP: | -3.03 | Num_rotatable_bonds: | 5 |
| MolWt: | 309.27 | Num_heavy_atoms: | 21 |
| TPSA: | 180.27 | NumAromaticRings: | 0 |
AD52313
Formula: C36H71O3N
Smiles:
CCCCCCCCC=CCCCCCCCC(O)=NC(CO)C(O)CCCCCCCCCCCCCCC| HBA: | 4 | RingCount: | 0 |
| HBD: | 3 | FractionCSP3: | 0.92 |
| AlogP: | 11.18 | Num_rotatable_bonds: | 32 |
| MolWt: | 565.97 | Num_heavy_atoms: | 40 |
| TPSA: | 73.05 | NumAromaticRings: | 0 |
