Glycoside
...
GD125047

Name:
7-carboxy-3-(3,4-dihydroxycyclohexyl)-11-hydroxy-4-[(3,4,5-trihydroxy-6-{[(3-methoxy-3-oxopropanoyl)oxy]methyl}oxan-2-yl)oxy]-2,8-dioxatricyclo[7.3.1.0⁵,¹³]tridecan-2-ium-3-yl

Formula:
C28H26O16

Smiles:
COC(=O)CC(=O)OCC1OC(OC2=C(c3ccc(O)c(O)c3)[OH+]c3cc(O)cc4c3C2=C[C](C(=O)O)O4)C(O)C(O)C1O

Aglycone:
COC(=O)CC(=O)OC.O=C(O)C1C=C2C(O)=C(c3ccc(O)c(O)c3)[OH+]c3cc(O)cc(c32)O1

Sugarmoiety:
OC1OC(O)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 16 RingCount: 5
HBD: 8 FractionCSP3: 0.29
AlogP: -0.25 Num_rotatable_bonds: 8
MolWt: 618.5 Num_heavy_atoms: 44
TPSA: 251.77 NumAromaticRings: 2

Unique Aglycone
AD21942
Formula: C5H8O4

Smiles:
COC(=O)CC(=O)OC
HBA: 4 RingCount: 0
HBD: 0 FractionCSP3: 0.6
AlogP: -0.28 Num_rotatable_bonds: 2
MolWt: 132.12 Num_heavy_atoms: 9
TPSA: 52.6 NumAromaticRings: 0
AD50562
Formula: C18H13O8

Smiles:
O=C(O)C1C=C2C(O)=C(c3ccc(O)c(O)c3)[OH+]c3cc(O)cc(c32)O1
HBA: 8 RingCount: 4
HBD: 6 FractionCSP3: 0.06
AlogP: 2.21 Num_rotatable_bonds: 2
MolWt: 357.29 Num_heavy_atoms: 26
TPSA: 140.25 NumAromaticRings: 2

Sugarmoiety
SD00017

OC1OC(O)C(O)C(O)C1O