LIPID MAPS

Structure Database (LMSD)

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Common Name

Deoxyloganin tetraacetate

Systematic Name

Synonyms

LM ID

LMPR0102070019

Formula

C₂₅H₃₄O₁₃

Exact Mass

Calculate m/z

542.199945

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

YAAQITKFMRGHMP-JKYGLUIKSA-N

InChi (Click to copy)

InChI=1S/C25H34O13/c1-11-7-8-16-17(23(30)31-6)9-33-24(19(11)16)38-25-22(36-15(5)29)21(35-14(4)28)20(34-13(3)27)18(37-25)10-32-12(2)26/h9,11,16,18-22,24-25H,7-8,10H2,1-6H3/t11-,16+,18+,19+,20+,21-,22+,24-,25-/m0/s1

SMILES (Click to copy)

C(=O)(OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1OC(C)=O)OC(C)=O)OC(C)=O)O[C@@H]1OC=C(C(=O)OC)[C@@]2([H])CC[C@H](C)[C@]21[H])C

References

Other Databases

KEGG ID

C11646

CHEBI ID

4419

PubChem CID

443329

Calculated Physicochemical Properties

Heavy Atoms 38

Rings 3

Aromatic Rings 0

Rotatable Bonds 13

Van der Waals Molecular Volume 502.41

Topological Polar Surface Area 163.33

Hydrogen Bond Donors 0

Hydrogen Bond Acceptors 13

logP 3.16

Molar Refractivity 126.95

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