Glycoside
...
GD022056

Name:
None

Formula:
C144H205O106N24P11

Smiles:
CCOCO[C@@H]1[C@@H](n2ccc(=O)[nH]c2=O)O[C@@H](CO)[C@H]1OP(=O)(O)OC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@@H](OCOCC)[C@@H]1OP(=O)(O)OC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@@H](OCOCC)[C@@H]1OP(=O)(O)OC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@@H](OCOCC)[C@@H]1OP(=O)(O)OC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@@H](OCOCC)[C@@H]1OP(=O)(O)OC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@@H](OCOCC)[C@@H]1OP(=O)(O)OC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@@H](OCOCC)[C@@H]1OP(=O)(O)OC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@@H](OCOCC)[C@@H]1OP(=O)(O)OC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@@H](OCOCC)[C@@H]1OP(=O)(O)OC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@@H](OCOCC)[C@@H]1OP(=O)(O)OC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@@H](OCOCC)[C@@H]1OP(=O)(O)OC[C@@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](OCOCC)[C@@H]1O

Aglycone:
CCOCO.CCOCO.CCOCO.CCOCO.CCOCO.CCOCO.CCOCO.CCOCO.CCOCO.CCOCO.CCOCO.CCOCO.COP(=O)(O)O.COP(=O)(O)O.COP(=O)(O)O.COP(=O)(O)O.COP(=O)(O)O.COP(=O)(O)O.COP(=O)(O)O.COP(=O)(O)O.COP(=O)(O)O.COP(=O)(O)O.COP(=O)(O)O.O=c1cc[nH]c(=O)[nH]1.O=c1cc[nH]c(=O)[nH]1.O=c1cc[nH]c(=O)[nH]1.O=c1cc[nH]c(=O)[nH]1.O=c1cc[nH]c(=O)[nH]1.O=c1cc[nH]c(=O)[nH]1.O=c1cc[nH]c(=O)[nH]1.O=c1cc[nH]c(=O)[nH]1.O=c1cc[nH]c(=O)[nH]1.O=c1cc[nH]c(=O)[nH]1.O=c1cc[nH]c(=O)[nH]1.O=c1cc[nH]c(=O)[nH]1

Sugarmoiety:
CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCO.OC1OC(O)C(O)C1O.OC1OOC(O)O1.OC1OOC(O)O1.OC1OOC(O)O1.OC1OOC(O)O1.OC1OOC(O)O1.OC1OOC(O)O1.OC1OOC(O)O1.OC1OOC(O)O1.OC1OOC(O)O1.OC1OOC(O)O1.OCC1OOC(O)O1

Other Identifiers

Properties
HBA: 130 RingCount: 24
HBD: 25 FractionCSP3: 0.67
AlogP: -9.21 Num_rotatable_bonds: 116
MolWt: 4309.0 Num_heavy_atoms: 285
TPSA: 1644.42 NumAromaticRings: 12

Unique Aglycone
AD00079
Formula: CH5O4P

Smiles:
COP(=O)(O)O
HBA: 4 RingCount: 0
HBD: 2 FractionCSP3: 1.0
AlogP: -0.27 Num_rotatable_bonds: 1
MolWt: 112.02 Num_heavy_atoms: 6
TPSA: 66.76 NumAromaticRings: 0
AD00106
Formula: C4H4O2N2

Smiles:
O=c1cc[nH]c(=O)[nH]1
HBA: 4 RingCount: 1
HBD: 2 FractionCSP3: 0.0
AlogP: -0.94 Num_rotatable_bonds: 0
MolWt: 112.09 Num_heavy_atoms: 8
TPSA: 65.72 NumAromaticRings: 1
AD14997
Formula: C3H8O2

Smiles:
CCOCO
HBA: 2 RingCount: 0
HBD: 1 FractionCSP3: 1.0
AlogP: -0.03 Num_rotatable_bonds: 2
MolWt: 76.09 Num_heavy_atoms: 5
TPSA: 29.46 NumAromaticRings: 0

Sugarmoiety
SD02444

CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCO.OC1OC(O)C(O)C1O.OC1OOC(O)O1.OC1OOC(O)O1.OC1OOC(O)O1.OC1OOC(O)O1.OC1OOC(O)O1.OC1OOC(O)O1.OC1OOC(O)O1.OC1OOC(O)O1.OC1OOC(O)O1.OC1OOC(O)O1.OCC1OOC(O)O1