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Summary Geometry Related PDB entries

VCG

Summary

Name:	2-hydroxyethyl 2-deoxy-3,5-bis-O-(2-hydroxyethyl)-6-O-(2-{[(9E)-octadec-9-enoyl]oxy}ethyl)-alpha-L-xylo-hexofuranoside
Synonyms:	Polysorbate 80
Formula:	C32 H60 O10
Formal charge:	0
Formula weight:	604.813 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-hydroxyethyl 2-deoxy-3,5-bis-O-(2-hydroxyethyl)-6-O-(2-{[(9E)-octadec-9-enoyl]oxy}ethyl)-alpha-L-xylo-hexofuranoside
OpenEye OEToolkits	2.0.7	2-[(2~{S})-2-[(2~{S},3~{R},5~{R})-3,5-bis(2-hydroxyethyloxy)oxolan-2-yl]-2-(2-hydroxyethyloxy)ethoxy]ethyl (~{E})-octadec-9-enoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(CC(OCCOCC(OCCO)C1C(OCCO)CC(O1)OCCO)=O)CCCCC[C@H]=[C@H]CCCCCCCC
InChI	InChI	1.03	InChI=1S/C32H60O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-30(36)40-25-24-37-27-29(39-22-19-34)32-28(38-21-18-33)26-31(42-32)41-23-20-35/h9-10,28-29,31-35H,2-8,11-27H2,1H3/b10-9+/t28-,29+,31-,32+/m1/s1
InChIKey	InChI	1.03	RGPBUVUVZKQNHD-YPJAPDKZSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCCCCC\C=C\CCCCCCCC(=O)OCCOC[C@H](OCCO)[C@H]1O[C@H](C[C@H]1OCCO)OCCO
SMILES	CACTVS	3.385	CCCCCCCCC=CCCCCCCCC(=O)OCCOC[CH](OCCO)[CH]1O[CH](C[CH]1OCCO)OCCO
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCCCCCC/C=C/CCCCCCCC(=O)OCCOC[C@@H]([C@@H]1[C@@H](C[C@@H](O1)OCCO)OCCO)OCCO
SMILES	OpenEye OEToolkits	2.0.7	CCCCCCCCC=CCCCCCCCC(=O)OCCOCC(C1C(CC(O1)OCCO)OCCO)OCCO

218853

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