ISDA: 9RQL

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JKY

IUPAC Name: Farmesyl monophosphate beta-D-Mannose

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: C1CCOCC1

InChI: InChI=1S/C5H10O/c1-2-4-6-5-3-1/h1-5H2

InChI Key: DHXVGJBLRPWPCS-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C21 H37 O9 P

Molecular weight: 464.487

Hydrogen Bond Acceptor: 9

Hydrogen Bond Donor: 5

Rotatable Bonds: 21

Heavy Atoms: 31

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] [(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl] hydrogen phosphate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C21H37O9P/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-28-31(26,27)30-21-20(25)19(24)18(23)17(13-22)29-21/h7,9,11,17-25H,5-6,8,10,12-13H2,1-4H3,(H,26,27)/b15-9+,16-11+/t17-,18-,19+,20+,21+/m1/s1
InChIKey	InChI	1.06	GFHCTVPPXDPSFE-YBPGTOPWSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)=CCC\C(C)=C\CC\C(C)=C\CO[P](O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
SMILES	CACTVS	3.385	CC(C)=CCCC(C)=CCCC(C)=CCO[P](O)(=O)O[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(=CCC/C(=C/CC/C(=C/COP(=O)(O)O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/C)/C)C
SMILES	OpenEye OEToolkits	2.0.7	CC(=CCCC(=CCCC(=CCOP(=O)(O)OC1C(C(C(C(O1)CO)O)O)O)C)C)C