Structure Database (LMSD)

H H O O O HO HO HO OH O
Common Name
Iridotrial glucoside
Systematic Name
Synonyms
LM ID
LMPR0102070024
Formula
C16H24O8
Exact Mass
Calculate m/z
344.14712
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

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)
MRIFZKMKTDPBHR-MDHPXLNESA-N
InChi (Click to copy)
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-/m0/s1
SMILES (Click to copy)
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

References

Other Databases

KEGG ID
C11653
CHEBI ID
5969
PubChem CID
443335

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 3
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 313.32
Topological Polar Surface Area 129.82
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 8
logP 0.91
Molar Refractivity 82.81

Admin

Created at
-
Updated at
-