Structure database (LMSD)

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LM IDLMPR0104170015
Common NameGibberellin A14 (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 CID443451
KEGG IDC11858
CHEBI ID29588
InChIKeyNJEWNTGSXKRWKA-MJPABCAUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C20H28O5/c1-10-8-20-9-11(10)4-5-12(20)18(2)7-6-13(21)19(3,17(24)25)15(18)14(20)16(22)23/h11-15,21H,1,4-9H2,2-3H3,(H,22,23)(H,24,25)/t11-,12+,13+,14-,15+,18+,19-,20+/m1/s1
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SMILES
[C@]123[C@@H](C(=O)O)[C@@]4([H])[C@@](C)(CC[C@H](O)[C@@]4(C)C(=O)O)[C@]1([H])CC[C@@H](C(=C)C2)C3
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MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms25Rings4Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
341.15Topological Polar
Surface Area
94.83Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
5
 logP3.22Molar
Refractivity
91.24