GD150238

Name:

Saccharomicin B

Formula:

C121H207O58N9S2

Smiles:

CC1OC(OC2C(C)OC(OC3C(O)CC(OC4C(O)C(OC5C(C)OC(OC6C(C)OC(OC7C(O)C(C)OC(OC8C(C)OC(OC9C(C)OC(OC%10C(C)OC(OC%11C(C)OC(Oc%12ccc(C=CC(O)=NCCS(=O)(=O)O)cc%12O)C(OS(=O)(=O)O)C%11O)CC%10(C)N)C(O)C9O)CC8(C)N)C7O)C(O)C6O)CC5(C)N)OC(C)C4OC4CC(C)(N)C(O)C(C)O4)OC3C)CC2(C)N)C(O)C(OC2CC(O)C(OC3CC(C)(N)C(OC4CC(O)C(OC5CC(C)(N)C(OC6CC(C)(N)C(O)C(C)O6)C(C)O5)C(C)O4)C(C)O3)C(C)O2)C1O

Aglycone:

CC1OC(O)CC(C)(N)C1O.CC1OC(O)CC(C)(N)C1O.CC1OC(O)CC(C)(N)C1O.CC1OC(O)CC(C)(N)C1O.CC1OC(O)CC(C)(N)C1O.CC1OC(O)CC(C)(N)C1O.CC1OC(OC2C(C)OC(O)CC2(C)N)CC(C)(N)C1O.O=S(=O)(O)CCN=C(O)C=Cc1ccc(O)c(O)c1.O=S(=O)(O)O

Sugarmoiety:

CC1OC(O)C(O)C(O)C1O.CC1OC(O)C(O)C(O)C1O.CC1OC(O)CC(O)C1O.CC1OC(OC2C(O)C(C)OC(O)C2O)C(O)C(O)C1O.CC1OC(OC2C(O)C(C)OC(O)C2O)CC(O)C1O.CC1OC(OC2C(O)C(C)OC(O)C2O)CC(O)C1O

Other Identifiers

• CNP0352622

AD00034

Formula: H2O4S

Smiles:

O=S(=O)(O)O

HBA:	4	RingCount:	0
HBD:	2	FractionCSP3:	0.0
AlogP:	-0.65	Num_rotatable_bonds:	0
MolWt:	98.08	Num_heavy_atoms:	5
TPSA:	74.6	NumAromaticRings:	0

AD00183

Formula: C7H15O3N

Smiles:

CC1OC(O)CC(C)(N)C1O

HBA:	4	RingCount:	1
HBD:	4	FractionCSP3:	1.0
AlogP:	-0.81	Num_rotatable_bonds:	0
MolWt:	161.2	Num_heavy_atoms:	11
TPSA:	75.71	NumAromaticRings:	0

AD46472

Formula: C14H28O5N2

Smiles:

CC1OC(OC2C(C)OC(O)CC2(C)N)CC(C)(N)C1O

HBA:	7	RingCount:	2
HBD:	6	FractionCSP3:	1.0
AlogP:	-0.57	Num_rotatable_bonds:	2
MolWt:	304.39	Num_heavy_atoms:	21
TPSA:	120.19	NumAromaticRings:	0

AD50975

Formula: C11H13O6NS

Smiles:

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

HBA:	7	RingCount:	1
HBD:	4	FractionCSP3:	0.18
AlogP:	0.96	Num_rotatable_bonds:	5
MolWt:	287.29	Num_heavy_atoms:	19
TPSA:	127.42	NumAromaticRings:	1