ISDA: 39FN

Structural Complex

Chemical ID: JEM

IUPAC Name: 7-O-phosphono-D-glycero-D-gluco-heptonic acid

Formal Charge: 0

Type: NON-POLYMER

Physiochemical Descriptor:

Formula: C7 H15 O11 P

Molecular weight: 306.161

Hydrogen Bond Acceptor: 11

Hydrogen Bond Donor: 8

Rotatable Bonds: 15

Heavy Atoms: 19

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	7-O-phosphono-D-glycero-D-gluco-heptonic acid
OpenEye OEToolkits	2.0.6	(2~{R},3~{S},4~{R},5~{R},6~{R})-2,3,4,5,6-pentakis(oxidanyl)-7-phosphonooxy-heptanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OC(C(O)C(C(C(C(=O)O)O)O)O)COP(=O)(O)O
InChI	InChI	1.03	InChI=1S/C7H15O11P/c8-2(1-18-19(15,16)17)3(9)4(10)5(11)6(12)7(13)14/h2-6,8-12H,1H2,(H,13,14)(H2,15,16,17)/t2-,3-,4-,5+,6-/m1/s1
InChIKey	InChI	1.03	XGLOKNNTTZAQCG-DGPNFKTASA-N
SMILES_CANONICAL	CACTVS	3.385	O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O
SMILES	CACTVS	3.385	O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH](O)[CH](O)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	C([C@H]([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O)OP(=O)(O)O
SMILES	OpenEye OEToolkits	2.0.6	C(C(C(C(C(C(C(=O)O)O)O)O)O)O)OP(=O)(O)O