70E

6-O-[(2R,3R)-3-hydroxy-2-tetradecyldocosanoyl]-alpha-L-idopyranose

Created:	2016-08-04
Last modified:	2020-05-26

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2 entries where 70E is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	132
Chiral Atom Count	7
Bond Count	132
Aromatic Bond Count	0

2D diagram of 70E

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Chemical Component Summary
Name	6-O-[(2R,3R)-3-hydroxy-2-tetradecyldocosanoyl]-alpha-L-idopyranose
Synonyms	C36 GLUCOSE MONOMYCOLATE; C36 GMM
Systematic Name (OpenEye OEToolkits)	[(2~{S},3~{S},4~{S},5~{R},6~{R})-3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]methyl (2~{R},3~{R})-3-oxidanyl-2-tetradecyl-docosanoate
Formula	C₄₂ H₈₂ O₈
Molecular Weight	715.096
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(OCC1C(C(C(C(O)O1)O)O)O)(C(C(O)CCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCC)=O
SMILES	CACTVS	3.385	CCCCCCCCCCCCCCCCCCC[CH](O)[CH](CCCCCCCCCCCCCC)C(=O)OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
SMILES	OpenEye OEToolkits	2.0.5	CCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCC)C(=O)OCC1C(C(C(C(O1)O)O)O)O)O
Canonical SMILES	CACTVS	3.385	CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCCCCCCCC)C(=O)OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
Canonical SMILES	OpenEye OEToolkits	2.0.5	CCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCC)C(=O)OC[C@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
InChI	InChI	1.03	InChI=1S/C42H82O8/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-36(43)35(32-30-28-26-24-22-16-14-12-10-8-6-4-2)41(47)49-34-37-38(44)39(45)40(46)42(48)50-37/h35-40,42-46,48H,3-34H2,1-2H3/t35-,36-,37+,38-,39+,40-,42-/m1/s1
InChIKey	InChI	1.03	YOCZDGRJDQLKHW-GWLFWXKWSA-N

Related Resource References

Resource Name	Reference
PubChem	122235236

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.