ISDA: 29MQ

Structural Complex

Chemical ID: A1J29

IUPAC Name: [(3S,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenyl] phosphono hydrogen phosphate

Formal Charge: 0

Type: non-polymer

Physiochemical Descriptor:

Formula: C25 H46 O7 P2

Molecular weight: 520.576

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 3

Rotatable Bonds: 27

Heavy Atoms: 34

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	[(3~{S},6~{E},10~{E},14~{E})-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenyl] phosphono hydrogen phosphate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C25H46O7P2/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-31-34(29,30)32-33(26,27)28/h11,13,15,17,25H,7-10,12,14,16,18-20H2,1-6H3,(H,29,30)(H2,26,27,28)/b22-13+,23-15+,24-17+/t25-/m0/s1
InChIKey	InChI	1.06	MXGLYEVGJRXBTP-ZJAFRZKZSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](CCO[P](O)(=O)O[P](O)(O)=O)CC\C=C(C)\CC/C=C(C)/CC/C=C(C)/CCC=C(C)C
SMILES	CACTVS	3.385	C[CH](CCO[P](O)(=O)O[P](O)(O)=O)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H](CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)O
SMILES	OpenEye OEToolkits	2.0.7	CC(CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)O