Structure database (LMSD)

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LM IDLMPR0102070005
Common NameDeoxyloganin
Systematic Name-
Synonyms-
Exact Mass
374.1577 (neutral)    Calculate m/z:
FormulaC17H26O9
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC10 isoprenoids (monoterpenes) [PR0102]
Class Level 4Iridoid, 10-alkyliridoid and secoiridoid monoterpenoids [PR010207]
PubChem CID440906
KEGG IDC06071
InChIKeyKMHXLGLJTQHEIM-OUEWTLASSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C17H26O9/c1-7-3-4-8-9(15(22)23-2)6-24-16(11(7)8)26-17-14(21)13(20)12(19
)10(5-18)25-17/h6-8,10-14,16-21H,3-5H2,1-2H3/t7-,8+,10+,11+,12+,13-,14+,16-,17-/
m0/s1
SMILES[C@@]12([H])[C@@H](C)CC[C@]1([H])C(C(=O)OC)=CO[C@H]2O[C@H]1[C@H](O)[C@H]([C@H](O
)[C@@H](CO)O1)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms26Rings3Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
339.41Topological Polar
Surface Area
139.05Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
9
 logP0.88Molar
Refractivity
88.76