2WM

(1S,8E)-1-{[(2S)-3-hydroxy-2-{[(1S)-1-hydroxyoctadecyl]oxy}propyl]oxy}octadec-8-en-1-ol

Created:	2014-01-29
Last modified:	2014-05-14

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1 entries where 2WM is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	122
Chiral Atom Count	3
Bond Count	121
Aromatic Bond Count	0

2D diagram of 2WM

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Chemical Component Summary
Name	(1S,8E)-1-{[(2S)-3-hydroxy-2-{[(1S)-1-hydroxyoctadecyl]oxy}propyl]oxy}octadec-8-en-1-ol
Systematic Name (OpenEye OEToolkits)	(1S)-1-[(2S)-1-oxidanyl-3-[(E,1S)-1-oxidanyloctadec-8-enoxy]propan-2-yl]oxyoctadecan-1-ol
Formula	C₃₉ H₇₈ O₅
Molecular Weight	627.034
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OC(OC(COC(O)CCCCCC/C=C/CCCCCCCCC)CO)CCCCCCCCCCCCCCCCC
SMILES	CACTVS	3.385	CCCCCCCCCCCCCCCCC[CH](O)O[CH](CO)CO[CH](O)CCCCCCC=CCCCCCCCCC
SMILES	OpenEye OEToolkits	1.7.6	CCCCCCCCCCCCCCCCCC(O)OC(CO)COC(CCCCCCC=CCCCCCCCCC)O
Canonical SMILES	CACTVS	3.385	CCCCCCCCCCCCCCCCC[C@@H](O)O[C@@H](CO)CO[C@H](O)CCCCCC/C=C/CCCCCCCCC
Canonical SMILES	OpenEye OEToolkits	1.7.6	CCCCCCCCCCCCCCCCC[C@@H](O)O[C@@H](CO)CO[C@@H](CCCCCC/C=C/CCCCCCCCC)O
InChI	InChI	1.03	InChI=1S/C39H78O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19,21,37-42H,3-18,20,22-36H2,1-2H3/b21-19+/t37-,38-,39-/m0/s1
InChIKey	InChI	1.03	IYPOYOCNVQYKRB-UUYGCZLBSA-N

Related Resource References

Resource Name	Reference
PubChem	137348092

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.