1O2

(2S)-3-(alpha-D-galactopyranosyloxy)-2-(hexadecanoyloxy)propyl (9Z)-octadec-9-enoate

Created:	2009-08-10
Last modified:	2020-06-05

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3 entries where 1O2 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	133
Chiral Atom Count	6
Bond Count	133
Aromatic Bond Count	0

2D diagram of 1O2

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Chemical Component Summary
Name	(2S)-3-(alpha-D-galactopyranosyloxy)-2-(hexadecanoyloxy)propyl (9Z)-octadec-9-enoate
Synonyms	1-oleoyl,2-palmitoyl-3-O(alpha-D-galactopyranosyl)-sn-glycerol
Systematic Name (OpenEye OEToolkits)	[(2S)-2-hexadecanoyloxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-propyl] (Z)-octadec-9-enoate
Formula	C₄₃ H₈₀ O₁₀
Molecular Weight	757.089
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	11.02	O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COC1OC(C(O)C(O)C1O)CO)CCCCCCC\C=C/CCCCCCCC
SMILES	CACTVS	3.352	CCCCCCCCCCCCCCCC(=O)O[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)COC(=O)CCCCCCCC=CCCCCCCCC
SMILES	OpenEye OEToolkits	1.7.0	CCCCCCCCCCCCCCCC(=O)OC(COC1C(C(C(C(O1)CO)O)O)O)COC(=O)CCCCCCCC=CCCCCCCCC
Canonical SMILES	CACTVS	3.352	CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)COC(=O)CCCCCCC\C=C/CCCCCCCC
Canonical SMILES	OpenEye OEToolkits	1.7.0	CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)COC(=O)CCCCCCC/C=C\CCCCCCCC
InChI	InChI	1.03	InChI=1S/C43H80O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,36-37,40-44,47-49H,3-16,19-35H2,1-2H3/b18-17-/t36-,37-,40+,41+,42-,43+/m1/s1
InChIKey	InChI	1.03	JBZBYHKCRFIXBI-BNOJPGAFSA-N

Related Resource References

Resource Name	Reference
PubChem	25032479
ChEBI	CHEBI:63761

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