GD129236

Name:

3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-1-(3-{[6-({[3-(1,2-dicarboxy-2-hydroxyethoxy)-3-oxopropanoyl]oxy}methyl)-3-[(3-{[3-(3,4-dihydroxycyclohexyl)prop-2-enoyl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl]oxy}-7-{[6-({[3-(3,4-dihydroxycyclohexyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-decahydro-1-benzopyran-1-ium-2-yl)-4,5-dihydroxycyclohexyl

Formula:

C64H68O42

Smiles:

O=C(C=Cc1ccc(O)c(O)c1)OCC1OC(OC2=C[C](O)C3=CC(OC4OC(COC(=O)CC(=O)OC(C(=O)O)C(O)C(=O)O)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4OC(=O)C=Cc4ccc(O)c(O)c4)=C(c4cc(O)c(O)c(OC5OC(C(=O)O)C(O)C(O)C5O)c4)[OH+]C3=C2)C(O)C(O)C1O

Aglycone:

COC(=O)C=Cc1ccc(O)c(O)c1.COC(=O)CC=O.O=C(O)C=Cc1ccc(O)c(O)c1.OC1=CC(O)C2=CC(O)=C(c3cc(O)c(O)c(O)c3)[OH+]C2=C1

Sugarmoiety:

O=C(O)C(O)C(OO)C(=O)O.O=C(O)C1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1O.OCC1OC(OC2C(O)OC(O)C(O)C2O)C(O)C(O)C1O

Other Identifiers

• CNP0069193

AD00127

Formula: C9H8O4

Smiles:

O=C(O)C=Cc1ccc(O)c(O)c1

HBA:	4	RingCount:	1
HBD:	3	FractionCSP3:	0.0
AlogP:	1.2	Num_rotatable_bonds:	2
MolWt:	180.16	Num_heavy_atoms:	13
TPSA:	77.76	NumAromaticRings:	1

AD03431

Formula: C10H10O4

Smiles:

COC(=O)C=Cc1ccc(O)c(O)c1

HBA:	4	RingCount:	1
HBD:	2	FractionCSP3:	0.1
AlogP:	1.28	Num_rotatable_bonds:	2
MolWt:	194.19	Num_heavy_atoms:	14
TPSA:	66.76	NumAromaticRings:	1

AD44981

Formula: C15H13O7

Smiles:

OC1=CC(O)C2=CC(O)=C(c3cc(O)c(O)c(O)c3)[OH+]C2=C1

HBA:	7	RingCount:	3
HBD:	7	FractionCSP3:	0.07
AlogP:	1.76	Num_rotatable_bonds:	1
MolWt:	305.26	Num_heavy_atoms:	22
TPSA:	134.18	NumAromaticRings:	1

AD47573

Formula: C4H6O3

Smiles:

COC(=O)CC=O

HBA:	3	RingCount:	0
HBD:	0	FractionCSP3:	0.5
AlogP:	-0.25	Num_rotatable_bonds:	2
MolWt:	102.09	Num_heavy_atoms:	7
TPSA:	43.37	NumAromaticRings:	0