SMA

STIGMATELLIN A

Created:	1999-07-08
Last modified:	2011-09-20

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25 entries where SMA is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	79
Chiral Atom Count	4
Bond Count	80
Aromatic Bond Count	6

2D diagram of SMA

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Chemical Component Summary
Name	STIGMATELLIN A
Systematic Name (OpenEye OEToolkits)	2-[(3S,4S,5S,6S,9E,11E)-4,6-dimethoxy-3,5,11-trimethyl-trideca-7,9,11-trienyl]-5,7-dimethoxy-3-methyl-8-oxidanyl-chromen-4-one
Formula	C₃₀ H₄₂ O₇
Molecular Weight	514.65
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.370	CO[CH](C=CC=CC(C)=CC)[CH](C)[CH](OC)[CH](C)CCC1=C(C)C(=O)c2c(OC)cc(OC)c(O)c2O1
SMILES	OpenEye OEToolkits	1.7.2	CC=C(C)C=CC=CC(C(C)C(C(C)CCC1=C(C(=O)c2c(cc(c(c2O1)O)OC)OC)C)OC)OC
Canonical SMILES	CACTVS	3.370	CO[C@@H](\C=C\C=C\C(C)=C\C)[C@@H](C)[C@@H](OC)[C@@H](C)CCC1=C(C)C(=O)c2c(OC)cc(OC)c(O)c2O1
Canonical SMILES	OpenEye OEToolkits	1.7.2	C/C=C(\C)/C=C/C=C[C@@H]([C@@H](C)[C@H]([C@@H](C)CCC1=C(C(=O)c2c(cc(c(c2O1)O)OC)OC)C)OC)OC
InChI	InChI	1.03	InChI=1S/C30H42O7/c1-10-18(2)13-11-12-14-22(33-6)21(5)29(36-9)19(3)15-16-23-20(4)27(31)26-24(34-7)17-25(35-8)28(32)30(26)37-23/h10-14,17,19,21-22,29,32H,15-16H2,1-9H3/b13-11+,14-12?,18-10+/t19-,21+,22-,29-/m0/s1
InChIKey	InChI	1.03	UZHDGDDPOPDJGM-WPPYOTIYSA-N

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.