GD155098

Name:

Batatin_X

Formula:

C123H214O47

Smiles:

CCCCCCCCCC(=O)OC1C(OC2C(C)OC(OC3C(OC(CCCCC)CCCCCCCCCC(=O)OC4C(C)OC(OC5C(OC6OC(C)C(OC(=O)C(C)CC)C(O)C6O)C(C)OC(OC6C(C)OC7OC8C(OC(CCCCC)CCCCCCCCCC(=O)OC6C7O)OC(C)C(O)C8O)C5OC(=O)CCCCCCCCC)C(O)C4O)OC(C)C(O)C3O)C(O)C2O)OC(C)C(OC2OC(C)C(OC(=O)C(C)CC)C(O)C2O)C1OC1CC(C)C(O)C(O)C1O

Aglycone:

CC1CC(O)C(O)C(O)C1O.CCC(C)C(=O)O.CCC(C)C(=O)O.CCCCCC(O)CCCCCCCCCC(=O)O.CCCCCC1CCCCCCCCCC(=O)OC2C(O)C(C)OC(OC3C(O1)OC(C)C(O)C3O)C2O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O

Sugarmoiety:

CC1OC(OC2C(C)OC(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O.CC1OC(OC2C(C)OC(OC3C(C)OC(OC4C(O)OC(C)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O

Other Identifiers

• CNP0154196

AD00363

Formula: C5H10O2

Smiles:

CCC(C)C(=O)O

HBA:	2	RingCount:	0
HBD:	1	FractionCSP3:	0.8
AlogP:	1.12	Num_rotatable_bonds:	2
MolWt:	102.13	Num_heavy_atoms:	7
TPSA:	37.3	NumAromaticRings:	0

AD01332

Formula: C10H20O2

Smiles:

CCCCCCCCCC(=O)O

HBA:	2	RingCount:	0
HBD:	1	FractionCSP3:	0.9
AlogP:	3.21	Num_rotatable_bonds:	8
MolWt:	172.27	Num_heavy_atoms:	12
TPSA:	37.3	NumAromaticRings:	0

AD01626

Formula: C28H50O10

Smiles:

CCCCCC1CCCCCCCCCC(=O)OC2C(O)C(C)OC(OC3C(O1)OC(C)C(O)C3O)C2O

HBA:	10	RingCount:	3
HBD:	4	FractionCSP3:	0.96
AlogP:	2.71	Num_rotatable_bonds:	4
MolWt:	546.7	Num_heavy_atoms:	38
TPSA:	144.14	NumAromaticRings:	0

AD02342

Formula: C16H32O3

Smiles:

CCCCCC(O)CCCCCCCCCC(=O)O

HBA:	3	RingCount:	0
HBD:	2	FractionCSP3:	0.94
AlogP:	4.52	Num_rotatable_bonds:	14
MolWt:	272.43	Num_heavy_atoms:	19
TPSA:	57.53	NumAromaticRings:	0

AD46185

Formula: C7H14O4

Smiles:

CC1CC(O)C(O)C(O)C1O

HBA:	4	RingCount:	1
HBD:	4	FractionCSP3:	1.0
AlogP:	-1.53	Num_rotatable_bonds:	0
MolWt:	162.19	Num_heavy_atoms:	11
TPSA:	80.92	NumAromaticRings:	0