Structure Database (LMSD)

Common Name
Ingol
Systematic Name
Synonyms
LM ID
LMPR0104310002
Formula
C20H30O6
Exact Mass
Calculate m/z
366.20424
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C20 isoprenoids (diterpenes) [PR0104]
Lathyrane diterpenoids [PR010431]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Euphorbia ingens (#216478)
Magnoliopsida (#3398)
Crystal structure and stereochemistry of ingol-3,7,8,12-tetraacetate,
Tetrahedron Letts, 1979

String Representations

InChiKey (Click to copy)
MXSMLDVUIRKKID-DWTONDLBSA-N
InChi (Click to copy)
InChI=1S/C20H30O6/c1-8-6-19-16(24)9(2)7-20(19,26-19)17(25)10(3)14(22)11-12(18(11,4)5)15(23)13(8)21/h6,9-16,21-24H,7H2,1-5H3/b8-6+/t9-,10+,11-,12+,13+,14-,15+,16-,19-,20-/m0/s1
SMILES (Click to copy)
C1(=O)[C@H](C)[C@H](O)[C@H]2C([C@H]2[C@@H](O)[C@H](O)C(C)=C[C@@]23O[C@@]12C[C@H](C)[C@@H]3O)(C)C

Other Databases

PubChem CID
42608245

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 4
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 352.58
Topological Polar Surface Area 110.52
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 2.13
Molar Refractivity 96.12

Admin

Created at
-
Updated at
10th May 2022