ISDA: 9RBT

Structural Complex

Chemical ID: A1JFD

IUPAC Name: 2-[(4~{S})-1,1,3,6,6-pentakis(oxidanylidene)-2,7-dioxa-5-oxonia-1$l^{7},6$l^{6}-divanadabicyclo[3.2.0]heptan-4-yl]ethanoic acid

Formal Charge: ?

Type: non-polymer

Physiochemical Descriptor:

Formula: C4 H4 O10 V2

Molecular weight: 313.952

Hydrogen Bond Acceptor:

Hydrogen Bond Donor:

Rotatable Bonds:

Heavy Atoms:

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	{mu-[(2S)-3-carboxy-2-(oxido-2kappaO)propanoato-1kappaO]}mu-oxidotetrakis(oxido)divanadium(1+)
OpenEye OEToolkits	3.1.0.0	2-[(4~{S})-1,1,3,6,6-pentakis(oxidanylidene)-2,7-dioxa-5-oxonia-1$l^{7},6$l^{6}-divanadabicyclo[3.2.0]heptan-4-yl]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=[V]12(=O)O[V](=O)(=O)[O+]2C(CC(=O)O)C(=O)O1
InChI	InChI	1.06	InChI=1S/C4H5O5.5O.2V/c5-2(4(8)9)1-3(6)7;;;;;;;/h2H,1H2,(H,6,7)(H,8,9);;;;;;;/q+1;;;;;;;+1/p-1/t2-;;;;;;;/m0......./s1
InChIKey	InChI	1.06	ZYFHOLDZBWTPSZ-DXXUISRYSA-M
SMILES_CANONICAL	CACTVS	3.385	OC(=O)C[C@@H]1[O+]2[V](=O)(=O)O[V]2(=O)(=O)OC1=O
SMILES	CACTVS	3.385	OC(=O)C[CH]1[O+]2[V](=O)(=O)O[V]2(=O)(=O)OC1=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C([C@H]1C(=O)O[V]2(=O)(=O)[O+]1[V](=O)(=O)O2)C(=O)O
SMILES	OpenEye OEToolkits	3.1.0.0	C(C1C(=O)O[V]2(=O)(=O)[O+]1[V](=O)(=O)O2)C(=O)O