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LVA : Summary

Code

LVA

One-letter code

X

Molecule name

(3R,5R)-7-((1R,2R,6S,8R,8AS)-2,6-DIMETHYL-8-{[(2R)-2-METHYLBUTANOYL]OXY}-1,2,6,7,8,8A-HEXAHYDRONAPHTHALEN-1-YL)-3,5-DIHYDROXYHEPTANOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (3R,5R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
OpenEye OEToolkits 1.5.0 (3R,5R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxy-heptanoic acid

Formula

C24 H38 O6

Formal charge

0

Molecular weight

422.555 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CC(O)CC(O)CCC2C(C=CC1=CC(CC(OC(=O)C(C)CC)C12)C)C
SMILES CACTVS 3.341 CC[CH](C)C(=O)O[CH]1C[CH](C)C=C2C=C[CH](C)[CH](CC[CH](O)C[CH](O)CC(O)=O)[CH]12
SMILES OpenEye OEToolkits 1.5.0 CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC(CC(=O)O)O)O)C
Canonical SMILES CACTVS 3.341 CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(O)=O)[C@@H]12
Canonical SMILES OpenEye OEToolkits 1.5.0 CC[C@H](C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)O)O)O)C

IUPAC InChI

InChI=1S/C24H38O6/c1-5-15(3)24(29)30-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-18(25)12-19(26)13-22(27)28/h6-7,10,14-16,18-21,23,25-26H,5,8-9,11-13H2,1-4H3,(H,27,28)/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1

IUPAC InChI key

QLJODMDSTUBWDW-BXMDZJJMSA-N
LVA

wwPDB Information

Atom count

68 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-04-27

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned