ISDA: 9R8N

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JDN

IUPAC Name: Dipalmitoyl Phosphatidylinositol 3,5-bisphosphate

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: C1CCCCC1

InChI: InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2

InChI Key: XDTMQSROBMDMFD-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C41 H81 O19 P3

Molecular weight: 970.992

Hydrogen Bond Acceptor: 19

Hydrogen Bond Donor: 8

Rotatable Bonds: 50

Heavy Atoms: 63

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	[(2~{R})-2-hexadecanoyloxy-3-[oxidanyl-[(2~{R},3~{S},5~{R},6~{R})-2,4,6-tris(oxidanyl)-3,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] hexadecanoate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C41H81O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)55-31-33(57-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-56-63(53,54)60-41-37(45)39(58-61(47,48)49)36(44)40(38(41)46)59-62(50,51)52/h33,36-41,44-46H,3-32H2,1-2H3,(H,53,54)(H2,47,48,49)(H2,50,51,52)
InChIKey	InChI	1.06	UZMPYXSDDZXMAI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O[P](O)(O)=O)[C@H](O)[C@H](O[P](O)(O)=O)[C@@H]1O)OC(=O)CCCCCCCCCCCCCCC
SMILES	CACTVS	3.385	CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O[P](O)(O)=O)[CH](O)[CH](O[P](O)(O)=O)[CH]1O)OC(=O)CCCCCCCCCCCCCCC
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)OP(=O)(O)O)O)OP(=O)(O)O)O)OC(=O)CCCCCCCCCCCCCCC
SMILES	OpenEye OEToolkits	2.0.7	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)O)OP(=O)(O)O)O)OC(=O)CCCCCCCCCCCCCCC