Structure database (LMSD)

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LM IDLMPR0102070032
Common Name8-epi-11-Hydroxyiridodial glucoside pentaacetate
Systematic Name-
Synonyms-
Exact Mass
556.2156 (neutral)    Calculate m/z:
FormulaC26H36O13
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC10 isoprenoids (monoterpenes) [PR0102]
Class Level 4Iridoid, 10-alkyliridoid and secoiridoid monoterpenoids [PR010207]
PubChem CID443348
KEGG IDC11667
InChIKeyLMOCIFYNGJTLCQ-BAWPQQCDSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C26H36O13/c1-12-7-8-19-18(9-32-13(2)27)10-34-25(21(12)19)39-26-24(37-17(6)31)23(36-16(5)30)22(35-15(4)29)20(38-26)11-33-14(3)28/h10,12,19-26H,7-9,11H2,1-6H3/t12-,19-,20-,21-,22-,23+,24-,25+,26+/m1/s1
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SMILES
C(=O)(OC[C@H]1O[C@H]([C@H](OC(C)=O)[C@H]([C@@H]1OC(C)=O)OC(C)=O)O[C@@H]1OC=C(COC(=O)C)[C@@]2([H])CC[C@@H](C)[C@]21[H])C
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms39Rings3Aromatic Rings0Rotatable Bonds14
 van der Waals
Molecular Volume
519.71Topological Polar
Surface Area
163.33Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
13
 logP3.84Molar
Refractivity
132.06