Structure Database (LMSD)

Common Name
8-Epiiridodial glucoside tetraacetate
Systematic Name
Synonyms
LM ID
LMPR0102070027
Formula
C24H34O11
Exact Mass
Calculate m/z
498.210115
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C10 isoprenoids (monoterpenes) [PR0102]
Iridoid, 10-alkyliridoid and secoiridoid monoterpenoids [PR010207]

String Representations

InChiKey (Click to copy)
WRILMBKQMSIVJG-CHBUFIJZSA-N
InChi (Click to copy)
InChI=1S/C24H34O11/c1-11-7-8-17-12(2)9-30-23(19(11)17)35-24-22(33-16(6)28)21(32-15(5)27)20(31-14(4)26)18(34-24)10-29-13(3)25/h9,11,17-24H,7-8,10H2,1-6H3/t11-,17-,18-,19-,20-,21+,22-,23+,24+/m1/s1
SMILES (Click to copy)
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(C)[C@@]2([H])CC[C@@H](C)[C@]21[H])C

Other Databases

KEGG ID
C11658
CHEBI ID
2319
PubChem CID
443339

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 3
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 470.17
Topological Polar Surface Area 137.03
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 11
logP 4.01
Molar Refractivity 120.61

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Updated at
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