Structure database (LMSD)

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LM IDLMPR0102070016
Common NameVerbenalin
Systematic Name-
Synonyms-
Exact Mass
388.1370 (neutral)    Calculate m/z:
FormulaC17H24O10
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC10 isoprenoids (monoterpenes) [PR0102]
Class Level 4Iridoid, 10-alkyliridoid and secoiridoid monoterpenoids [PR010207]
PubChem CID73467
KEGG IDC09802
InChIKeyHLXRWTJXGMHOFN-XJSNKYLASA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C17H24O10/c1-6-3-8(19)11-7(15(23)24-2)5-25-16(10(6)11)27-17-14(22)13(21)12(20)9(4-18)26-17/h5-6,9-14,16-18,20-22H,3-4H2,1-2H3/t6-,9+,10+,11-,12+,13-,14+,16-,17-/m0/s1
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SMILES
O([C@@H]1OC=C(C(=O)OC)[C@@]2([H])C(C[C@H](C)[C@]21[H])=O)[C@H]1[C@H](O)[C@H]([C@H](O)[C@H](O1)CO)O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms27Rings3Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
345.56Topological Polar
Surface Area
156.12Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
10
 logP0.06Molar
Refractivity
89.15