Structure database (LMSD)

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LM IDLMPR0104170017
Common NameGibberellin A15 (W)
Systematic Name-
Synonyms-
Exact Mass
348.1937 (neutral)    Calculate m/z:
FormulaC20H28O5
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Gibberellins [PR010417]
PubChem CID443453
KEGG IDC11860
CHEBI ID29590
InChIKeyTZGXVFYTKTWKCU-CXXOJBQZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C20H28O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h12-15,21H,1,3-10H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14-,15-,18-,19-,20+/m1/s1
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SMILES
[C@]123[C@@H](C(=O)O)[C@@]4([H])[C@@](CO)(CCC[C@@]4(C)C(=O)O)[C@]1([H])CC[C@@H](C(=C)C2)C3
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms25Rings4Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
341.15Topological Polar
Surface Area
94.83Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
5
 logP3.22Molar
Refractivity
91.24