Structure Database (LMSD)

Common Name
Secologanin
Systematic Name
Synonyms
LM ID
LMPR0102070002
Formula
C17H24O10
Exact Mass
Calculate m/z
388.13695
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View ion mobility data

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)
CSKKDSFETGLMSB-NRZPKYKESA-N
InChi (Click to copy)
InChI=1S/C17H24O10/c1-3-8-9(4-5-18)10(15(23)24-2)7-25-16(8)27-17-14(22)13(21)12(20)11(6-19)26-17/h3,5,7-9,11-14,16-17,19-22H,1,4,6H2,2H3/t8-,9+,11-,12-,13+,14-,16+,17+/m1/s1
SMILES (Click to copy)
[C@@]1([H])(C=C)[C@@H](OC=C(C(=O)OC)[C@@]1([H])CC=O)O[C@H]1[C@H](O)[C@H]([C@H](O)[C@@H](CO)O1)O

Other Databases

KEGG ID
C01852
CHEBI ID
18002
PubChem CID
161276
Cayman ID
20647
PDB ID
SCG

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 2
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 355.28
Topological Polar Surface Area 156.12
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 10
logP 0.23
Molar Refractivity 91.24

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Updated at
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