Structure Database (LMSD)

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

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)
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

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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Created at
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Updated at
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