Structure Database (LMSD)

Common Name
Deoxyloganin
Systematic Name
Synonyms
LM ID
LMPR0102070005
Formula
C17H26O9
Exact Mass
Calculate m/z
374.157685
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)
KMHXLGLJTQHEIM-OUEWTLASSA-N
InChi (Click to copy)
InChI=1S/C17H26O9/c1-7-3-4-8-9(15(22)23-2)6-24-16(11(7)8)26-17-14(21)13(20)12(19)10(5-18)25-17/h6-8,10-14,16-21H,3-5H2,1-2H3/t7-,8+,10+,11+,12+,13-,14+,16-,17-/m0/s1
SMILES (Click to copy)
[C@@]12([H])[C@@H](C)CC[C@]1([H])C(C(=O)OC)=CO[C@H]2O[C@H]1[C@H](O)[C@H]([C@H](O)[C@@H](CO)O1)O

Other Databases

KEGG ID
C06071
CHEBI ID
18370
PubChem CID
440906

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 3
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 339.41
Topological Polar Surface Area 139.05
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 9
logP 0.88
Molar Refractivity 88.76

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Created at
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Updated at
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