Chemical Components in the PDB

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MKS : Summary

Code

MKS

One-letter code

X

Molecule name

1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one

Synonyms

alpha-Mangostin

Systematic names

ProgramVersionName
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

Formula

C24 H26 O6

Formal charge

0

Molecular weight

410.46 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C\C(=C/Cc3c2C(c1c(c(C\C=C(\C)C)c(O)cc1Oc2cc(O)c3OC)O)=O)C
SMILES CACTVS 3.385 COc1c(O)cc2Oc3cc(O)c(CC=C(C)C)c(O)c3C(=O)c2c1CC=C(C)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
Canonical SMILES CACTVS 3.385 COc1c(O)cc2Oc3cc(O)c(CC=C(C)C)c(O)c3C(=O)c2c1CC=C(C)C
Canonical SMILES OpenEye OEToolkits 1.9.2 CC(=CCc1c(cc2c(c1O)C(=O)c3c(cc(c(c3CC=C(C)C)OC)O)O2)O)C

IUPAC InChI

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

IUPAC InChI key

GNRIZKKCNOBBMO-UHFFFAOYSA-N
MKS

wwPDB Information

Atom count

56 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-02-26

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned