97M

(2R)-2,3-dihydroxypropyl (9Z)-hexadec-9-enoate

Created:	2015-08-21
Last modified:	2016-08-17

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2 entries where 97M is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	59
Chiral Atom Count	1
Bond Count	58
Aromatic Bond Count	0

2D diagram of 97M

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Chemical Component Summary
Name	(2R)-2,3-dihydroxypropyl (9Z)-hexadec-9-enoate
Systematic Name (OpenEye OEToolkits)	[(2R)-2,3-bis(oxidanyl)propyl] (Z)-hexadec-9-enoate
Formula	C₁₉ H₃₆ O₄
Molecular Weight	328.487
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CCCCCC[C@H]=[C@H]CCCCCCCC(=O)OCC(CO)O
SMILES	CACTVS	3.385	CCCCCCC=CCCCCCCCC(=O)OC[CH](O)CO
SMILES	OpenEye OEToolkits	1.9.2	CCCCCCC=CCCCCCCCC(=O)OCC(CO)O
Canonical SMILES	CACTVS	3.385	CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](O)CO
Canonical SMILES	OpenEye OEToolkits	1.9.2	CCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](CO)O
InChI	InChI	1.03	InChI=1S/C19H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h7-8,18,20-21H,2-6,9-17H2,1H3/b8-7-/t18-/m1/s1
InChIKey	InChI	1.03	KVYUBFKSKZWZSV-JTHGQSKGSA-N

Related Resource References

Resource Name	Reference
PubChem	53301862

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.