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YML : Summary

Code

YML

One-letter code

X

Molecule name

[(3R,4S,5S,7R)-4,8-DIHYDROXY-3,5,7-TRIMETHYL-2-OXOOCTYL]PHOSPHONIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (R)-[(3R,4S,5S,7R)-4,8-dihydroxy-3,5,7-trimethyl-2-oxooctyl]phosphinic acid
OpenEye OEToolkits 1.5.0 [(3R,4S,5S,7R)-4,8-dihydroxy-3,5,7-trimethyl-2-oxo-octyl]phosphinic acid

Formula

C11 H23 O5 P

Formal charge

0

Molecular weight

266.271 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(C(C(O)C(C)CC(C)CO)C)CP(=O)O
SMILES CACTVS 3.341 C[CH](CO)C[CH](C)[CH](O)[CH](C)C(=O)C[PH](O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(CC(C)C(C(C)C(=O)CP(=O)O)O)CO
Canonical SMILES CACTVS 3.341 C[C@@H](CO)C[C@H](C)[C@H](O)[C@@H](C)C(=O)C[P@@H](O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@H](C[C@H](C)[C@@H]([C@@H](C)C(=O)C[P@H](=O)O)O)CO

IUPAC InChI

InChI=1S/C11H23O5P/c1-7(5-12)4-8(2)11(14)9(3)10(13)6-17(15)16/h7-9,11-12,14,17H,4-6H2,1-3H3,(H,15,16)/t7-,8+,9+,11+/m1/s1

IUPAC InChI key

OMENZZONRIXNPG-HJGDQZAQSA-N
YML

wwPDB Information

Atom count

40 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-06-26

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned