ISDA: 9L63

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EJM

IUPAC Name: 1-[(~{Z})-octadec-9-enoyl]oxy-2,5-bis(oxidanylidene)pyrrolidine-3-sulfonic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1CCC(=O)N1

InChI: InChI=1S/C4H5NO2/c6-3-1-2-4(7)5-3/h1-2H2,(H,5,6,7)

InChI Key: KZNICNPSHKQLFF-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C22 H37 N O7 S

Molecular weight: 459.597

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 1

Rotatable Bonds: 19

Heavy Atoms: 31

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	1-[(~{Z})-octadec-9-enoyl]oxy-2,5-bis(oxidanylidene)pyrrolidine-3-sulfonic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C22H37NO7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)30-23-20(24)18-19(22(23)26)31(27,28)29/h9-10,19H,2-8,11-18H2,1H3,(H,27,28,29)/b10-9-
InChIKey	InChI	1.06	LFZDKQJJMZRWMV-KTKRTIGZSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCCCCC\C=C/CCCCCCCC(=O)ON1C(=O)CC(C1=O)[S](O)(=O)=O
SMILES	CACTVS	3.385	CCCCCCCCC=CCCCCCCCC(=O)ON1C(=O)CC(C1=O)[S](O)(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCCCCCC/C=C\CCCCCCCC(=O)ON1C(=O)CC(C1=O)S(=O)(=O)O
SMILES	OpenEye OEToolkits	2.0.7	CCCCCCCCC=CCCCCCCCC(=O)ON1C(=O)CC(C1=O)S(=O)(=O)O

Chemical Database Mapping