ISDA: 9WF3

Structural Complex

Chemical ID: MX7

IUPAC Name: (2R)-3-(phosphonooxy)propane-1,2-diyl (9Z,9'Z)bis-octadec-9-enoate

Formal Charge: 0

Type: NON-POLYMER

Physiochemical Descriptor:

Formula: C39 H73 O8 P

Molecular weight: 700.966

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 2

Rotatable Bonds: 40

Heavy Atoms: 48

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	(2R)-3-(phosphonooxy)propane-1,2-diyl (9Z,9'Z)bis-octadec-9-enoate
OpenEye OEToolkits	1.7.6	[(2R)-2-[(Z)-octadec-9-enoyl]oxy-3-phosphonooxy-propyl] (Z)-octadec-9-enoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OC(COP(=O)(O)O)COC(=O)CCCCCCC\C=C/CCCCCCCC)CCCCCCC\C=C/CCCCCCCC
InChI	InChI	1.03	InChI=1S/C39H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37H,3-16,21-36H2,1-2H3,(H2,42,43,44)/b19-17-,20-18-/t37-/m1/s1
InChIKey	InChI	1.03	MHUWZNTUIIFHAS-DSSVUWSHSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P](O)(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC
SMILES	CACTVS	3.385	CCCCCCCCC=CCCCCCCCC(=O)OC[CH](CO[P](O)(O)=O)OC(=O)CCCCCCCC=CCCCCCCCC
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC
SMILES	OpenEye OEToolkits	1.7.6	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCC=CCCCCCCCC

Chemical Database Mapping