LIPID MAPS

Structure Database (LMSD)

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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

Main

Classification

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

References

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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