LIPID MAPS

Structure Database (LMSD)

Common Name

chlorovulone IV

Systematic Name

methyl 9-oxo-10-chloro-12R-hydroxy-5Z,7Z,10Z,13Z-prostatetraenoate-cyclo[8,12]

Synonyms

LM ID

LMFA03120011

Status

Active

Exact Mass

Calculate m/z

380.175438

Formula

C₂₁H₂₉ClO₄

Show lipids differing only in stereochemistry/bond geometry

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MDLMOL SDF CSV TSV

MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)

CTIZPKYMYVPNGA-RAUOOXNLSA-N

InChi (Click to copy)

InChI=1S/C21H29ClO4/c1-3-4-5-6-9-12-15-21(25)16-18(22)20(24)17(21)13-10-7-8-11-14-19(23)26-2/h7,9-10,12-13,16,25H,3-6,8,11,14-15H2,1-2H3/b10-7-,12-9-,17-13+/t21-/m1/s1

SMILES (Click to copy)

[C@@]1(O)(C/C=C\CCCCC)C=C(Cl)C(=O)/C/1=C\C=C/CCCC(=O)OC

References

Other Databases

LIPIDBANK ID

XPR8011

PubChem CID

5283225

Calculated Physicochemical Properties

Heavy Atoms 26

Rings 1

Aromatic Rings 0

Rotatable Bonds 12

Van der Waals Molecular Volume 394.03

Topological Polar Surface Area 63.60

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 4

logP 5.06

Molar Refractivity 105.39

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