Glycoside
...
GD124237

Name:
(Kdo)-Lipid Iva

Formula:
C76H142O30N2P2

Smiles:
CCCCCCCCCCCC(O)CC(=O)OC1C(O)C(COC2OC(COC3(C(=O)O)CC(O)C(O)C(C(O)CO)O3)C(OP(=O)(O)O)C(OC(=O)CC(O)CCCCCCCCCCC)C2N=C(O)CC(O)CCCCCCCCCCC)OC(OP(=O)(O)O)C1N=C(O)CC(O)CCCCCCCCCCC

Aglycone:
CCCCCCCCCCCC(O)CC(=N)O.CCCCCCCCCCCC(O)CC(=N)O.CCCCCCCCCCCC(O)CC(=O)O.CCCCCCCCCCCC(O)CC(=O)O.O=P(O)(O)O.O=P(O)(O)O

Sugarmoiety:
O=C(O)C1(OCC2OC(OCC3OC(O)C(O)C(O)C3O)C(O)C(O)C2O)CC(O)C(O)C(C(O)CO)O1

Other Identifiers

Properties
HBA: 32 RingCount: 3
HBD: 16 FractionCSP3: 0.93
AlogP: 10.22 Num_rotatable_bonds: 65
MolWt: 1625.9 Num_heavy_atoms: 110
TPSA: 516.82 NumAromaticRings: 0

Unique Aglycone
AD00019
Formula: H3O4P

Smiles:
O=P(O)(O)O
HBA: 4 RingCount: 0
HBD: 3 FractionCSP3: 0.0
AlogP: -0.93 Num_rotatable_bonds: 0
MolWt: 97.99 Num_heavy_atoms: 5
TPSA: 77.76 NumAromaticRings: 0
AD00507
Formula: C14H28O3

Smiles:
CCCCCCCCCCCC(O)CC(=O)O
HBA: 3 RingCount: 0
HBD: 2 FractionCSP3: 0.93
AlogP: 3.74 Num_rotatable_bonds: 12
MolWt: 244.37 Num_heavy_atoms: 17
TPSA: 57.53 NumAromaticRings: 0
AD48216
Formula: C14H29O2N

Smiles:
CCCCCCCCCCCC(O)CC(=N)O
HBA: 3 RingCount: 0
HBD: 3 FractionCSP3: 0.93
AlogP: 4.19 Num_rotatable_bonds: 12
MolWt: 243.39 Num_heavy_atoms: 17
TPSA: 64.31 NumAromaticRings: 0

Sugarmoiety
SD03503

O=C(O)C1(OCC2OC(OCC3OC(O)C(O)C(O)C3O)C(O)C(O)C2O)CC(O)C(O)C(C(O)CO)O1