Depositor: KEGG
External ID: C13878

Molecular Weight	701.997001 [g/mol]
Molecular Formula	C39H76NO7P
XLogP3-AA	10.4
H-Bond Donor	2
H-Bond Acceptor	8
Rotatable Bond Count	39
Exact Mass	701.53594
MonoIsotopic Mass	701.53594
Topological Polar Surface Area	125
Heavy Atom Count	48
Formal Charge	0
Complexity	807
Isotope Atom Count	0
Defined Atom StereoCenter Count	0
Undefined Atom StereoCenter Count	1
Defined Bond StereoCenter Count	1
Undefined Bond StereoCenter Count	0
Covalently-Bonded Unit Count	1

IUPAC Name: 2-aminoethyl-[3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]
phosphinic acid
Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(CCN)O)OC(=O)CCCCCCCC=CCCCCCCCC
Isomeric SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(CCN)O)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChI: InChI=1S/C39H76NO7P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39
(42)47-37(36-46-48(43,
44)34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,
37H,3-16,19-36,40H2,1-2H3,(H,43,44)/b18-17-
InChIKey: ITQDKQBSRNKQCX-ZCXUNETKSA-N

SID 854123   
CID 5282291   
Related Substances:

Similar Substances: 485 Links

3DMET: B05665