Structure Database (LMSD)

Common Name
8-Epiiridodial glucoside
Systematic Name
Synonyms
LM ID
LMPR0102070025
Formula
C16H26O7
Exact Mass
Calculate m/z
330.167855
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)
UKWQRDBDDIGHEQ-XLOWEYQUSA-N
InChi (Click to copy)
InChI=1S/C16H26O7/c1-7-3-4-9-8(2)6-21-15(11(7)9)23-16-14(20)13(19)12(18)10(5-17)22-16/h6-7,9-20H,3-5H2,1-2H3/t7-,9-,10-,11-,12-,13+,14-,15+,16+/m1/s1
SMILES (Click to copy)
O([C@@H]1OC=C(C)[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

Other Databases

KEGG ID
C11656
CHEBI ID
2318
PubChem CID
443337

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 3
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 307.17
Topological Polar Surface Area 112.75
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 1.73
Molar Refractivity 82.42

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Created at
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Updated at
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