D21

(2R)-1-(hexadecanoyloxy)-3-(phosphonooxy)propan-2-yl (9Z)-octadec-9-enoate

Created:	2017-10-16
Last modified:	2017-11-01

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7 entries where D21 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	117
Chiral Atom Count	1
Bond Count	116
Aromatic Bond Count	0

2D diagram of D21

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Chemical Component Summary
Name	(2R)-1-(hexadecanoyloxy)-3-(phosphonooxy)propan-2-yl (9Z)-octadec-9-enoate
Systematic Name (OpenEye OEToolkits)	[(2~{R})-1-hexadecanoyloxy-3-phosphonooxy-propan-2-yl] octadec-9-enoate
Formula	C₃₇ H₇₁ O₈ P
Molecular Weight	674.929
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC
SMILES	CACTVS	3.385	CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(O)=O)OC(=O)CCCCCCCC=CCCCCCCCC
SMILES	OpenEye OEToolkits	2.0.6	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCC=CCCCCCCCC
Canonical SMILES	CACTVS	3.385	CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC
Canonical SMILES	OpenEye OEToolkits	2.0.6	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCC=CCCCCCCCC
InChI	InChI	1.03	InChI=1S/C37H71O8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)42)33-43-36(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35H,3-16,19-34H2,1-2H3,(H2,40,41,42)/t35-/m1/s1
InChIKey	InChI	1.03	OPVZUEPSMJNLOM-PGUFJCEWSA-N

Related Resource References

Resource Name	Reference
PubChem	5283523
ChEBI	CHEBI:64844

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