Structure Database (LMSD)

Common Name
7-Dehydrologanin tetraacetate
Systematic Name
Synonyms
LM ID
LMPR0102070033
Formula
C25H32O14
Exact Mass
Calculate m/z
556.17921
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)
WXNZYXJASJZABT-SIDXAJJHSA-N
InChi (Click to copy)
InChI=1S/C25H32O14/c1-10-17(30)7-15-16(23(31)32-6)8-34-24(19(10)15)39-25-22(37-14(5)29)21(36-13(4)28)20(35-12(3)27)18(38-25)9-33-11(2)26/h8,10,15,18-22,24-25H,7,9H2,1-6H3/t10-,15+,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(=O)C)OC(C)=O)O[C@@H]1OC=C(C(=O)OC)[C@@]2([H])CC(=O)[C@H](C)[C@]21[H])C

Other Databases

KEGG ID
C11668
CHEBI ID
2258
PubChem CID
443349

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 3
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 508.56
Topological Polar Surface Area 180.40
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 14
logP 2.34
Molar Refractivity 127.34

Admin

Created at
-
Updated at
-