English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

MKS

Summary

Name:	1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one
Synonyms:	alpha-Mangostin
Formula:	C24 H26 O6
Formal charge:	0
Formula weight:	410.46 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one
OpenEye OEToolkits	1.9.2	2-methoxy-1,7-bis(3-methylbut-2-enyl)-3,6,8-tris(oxidanyl)xanthen-9-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C\C(=C/Cc3c2C(c1c(c(C\C=C(\C)C)c(O)cc1Oc2cc(O)c3OC)O)=O)C
InChI	InChI	1.03	InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3
InChIKey	InChI	1.03	GNRIZKKCNOBBMO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1c(O)cc2Oc3cc(O)c(CC=C(C)C)c(O)c3C(=O)c2c1CC=C(C)C
SMILES	CACTVS	3.385	COc1c(O)cc2Oc3cc(O)c(CC=C(C)C)c(O)c3C(=O)c2c1CC=C(C)C
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CC(=CCc1c(cc2c(c1O)C(=O)c3c(cc(c(c3CC=C(C)C)OC)O)O2)O)C
SMILES	OpenEye OEToolkits	1.9.2	CC(=CCc1c(cc2c(c1O)C(=O)c3c(cc(c(c3CC=C(C)C)OC)O)O2)O)C

222415

数据于2024-07-10公开中

PDB statistics

PDBj update info

Contact PDBj

numon