D3D

(19S,22R,25R)-22,25,26-trihydroxy-16,22-dioxo-17,21,23-trioxa-22lambda~5~-phosphahexacosan-19-yl (9E)-octadec-9-enoate

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

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2 entries where D3D is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	128
Chiral Atom Count	2
Bond Count	127
Aromatic Bond Count	0

2D diagram of D3D

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Chemical Component Summary
Name	(19S,22R,25R)-22,25,26-trihydroxy-16,22-dioxo-17,21,23-trioxa-22lambda~5~-phosphahexacosan-19-yl (9E)-octadec-9-enoate
Systematic Name (OpenEye OEToolkits)	[(2~{S})-1-[[(2~{R})-2,3-bis(oxidanyl)propoxy]-oxidanyl-phosphoryl]oxy-3-hexadecanoyloxy-propan-2-yl] (~{E})-octadec-9-enoate
Formula	C₄₀ H₇₇ O₁₀ P
Molecular Weight	749.007
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	P(OCC(O)CO)(O)(OCC(COC(CCCCCCCCCCCCCCC)=O)OC(CCCCCCC\C=C\CCCCCCCC)=O)=O
SMILES	CACTVS	3.385	CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](O)CO)OC(=O)CCCCCCCC=CCCCCCCCC
SMILES	OpenEye OEToolkits	2.0.6	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCC=CCCCCCCCC
Canonical SMILES	CACTVS	3.385	CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P](O)(=O)OC[C@H](O)CO)OC(=O)CCCCCCC\C=C\CCCCCCCC
Canonical SMILES	OpenEye OEToolkits	2.0.6	CCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OC[C@@H](CO)O)OC(=O)CCCCCCC/C=C/CCCCCCCC
InChI	InChI	1.03	InChI=1S/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37-38,41-42H,3-16,19-36H2,1-2H3,(H,45,46)/b18-17+/t37-,38+/m1/s1
InChIKey	InChI	1.03	PAZGBAOHGQRCBP-UCZVXENKSA-N

Related Resource References

Resource Name	Reference
PubChem	137349151

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.