Structure database (LMSD)

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LM IDLMPR0104170008
Common NameGibberellin A44 diacid (W)
Systematic Name-
Synonyms-
Exact Mass
364.1886 (neutral)    Calculate m/z:
FormulaC20H28O6
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Gibberellins [PR010417]
PubChem CID440915
KEGG IDC06095
CHEBI ID27531
InChIKeyAXEUUXHMKSPQAI-YTJHIPEWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C20H28O6/c1-11-8-19-9-20(11,26)7-4-12(19)18(10-21)6-3-5-17(2,16(24)25)14(18)13(19)15(22)23/h12-14,21,26H,1,3-10H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14+,17+,18+,19-,20-/m0/s1
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SMILES
[H][C@]12[C@@](CO)(CCC[C@@]1(C)C(=O)O)[C@]1([H])CC[C@]3(C(=C)C[C@@]1(C3)[C@H]2C(=O)O)O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms26Rings4Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
349.94Topological Polar
Surface Area
115.06Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
6
 logP2.62Molar
Refractivity
93.21