Structure database (LMSD)

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LM IDLMPR0102070023
Common Name8-Epiiridotrial glucoside
Systematic Name-
Synonyms-
Exact Mass
344.1471 (neutral)    Calculate m/z:
FormulaC16H24O8
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC10 isoprenoids (monoterpenes) [PR0102]
Class Level 4Iridoid, 10-alkyliridoid and secoiridoid monoterpenoids [PR010207]
PubChem CID155942
KEGG IDC11652
InChIKeyMRIFZKMKTDPBHR-XLOWEYQUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C16H24O8/c1-7-2-3-9-8(4-17)6-22-15(11(7)9)24-16-14(21)13(20)12(19)10(5-18)23-16/h4,6-7,9-16,18-21H,2-3,5H2,1H3/t7-,9-,10-,11-,12-,13+,14-,15+,16+/m1/s1
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SMILES
O([C@@H]1OC=C(C=O)[C@@]2([H])CC[C@@H](C)[C@]21[H])[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 Atoms24Rings3Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
313.32Topological Polar
Surface Area
129.82Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
8
 logP0.91Molar
Refractivity
82.81