03F

(9Z)-N-[(2S,3R,4E)-1-(beta-D-glucopyranosyloxy)-3-hydroxyoctadec-4-en-2-yl]octadec-9-enamide

Created:	2011-08-21
Last modified:	2020-06-05

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1 entries where 03F is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	130
Chiral Atom Count	7
Bond Count	130
Aromatic Bond Count	0

2D diagram of 03F

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Chemical Component Summary
Name	(9Z)-N-[(2S,3R,4E)-1-(beta-D-glucopyranosyloxy)-3-hydroxyoctadec-4-en-2-yl]octadec-9-enamide
Synonyms	N-(9Z-octadecenoyl)-1--glucosyl-sphing-4-enine
Systematic Name (OpenEye OEToolkits)	(Z)-N-[(E,2S,3R)-1-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-octadec-4-en-2-yl]octadec-9-enamide
Formula	C₄₂ H₇₉ N O₈
Molecular Weight	726.079
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC(COC1OC(C(O)C(O)C1O)CO)C(O)/C=C/CCCCCCCCCCCCC)CCCCCCC\C=C/CCCCCCCC
SMILES	CACTVS	3.370	CCCCCCCCCCCCCC=C[CH](O)[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)NC(=O)CCCCCCCC=CCCCCCCCC
SMILES	OpenEye OEToolkits	1.7.2	CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)CCCCCCCC=CCCCCCCCC)O
Canonical SMILES	CACTVS	3.370	CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC\C=C/CCCCCCCC
Canonical SMILES	OpenEye OEToolkits	1.7.2	CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCC/C=C\CCCCCCCC)O
InChI	InChI	1.03	InChI=1S/C42H79NO8/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(34-50-42-41(49)40(48)39(47)37(33-44)51-42)36(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,29,31,35-37,39-42,44-45,47-49H,3-16,19-28,30,32-34H2,1-2H3,(H,43,46)/b18-17-,31-29+/t35-,36+,37+,39+,40-,41+,42+/m0/s1
InChIKey	InChI	1.03	MVGFIPNJBNBHNC-HVFXMTMESA-N

Related Resource References

Resource Name	Reference
PubChem	20057355
ChEBI	CHEBI:139140

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