Structure Database (LMSD)

O HO O O O O O O O O
Common Name
Pubescenol
Systematic Name
Synonyms
LM ID
LMPR0104300001
Formula
C32H40O10
Exact Mass
Calculate m/z
584.26215
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C20 isoprenoids (diterpenes) [PR0104]
Jatrophane and cyclojatrophane diterpenoids [PR010430]

String Representations

InChiKey (Click to copy)
MTGQAODUFPLLOP-IAXITCCYSA-N
InChi (Click to copy)
InChI=1S/C32H40O10/c1-18-14-15-30(7,8)27(37)25(39-21(4)33)16-19(2)28(40-22(5)34)32(38)29(41-24-12-10-9-11-13-24)20(3)17-31(32,26(18)36)42-23(6)35/h9-15,18,20,25,28-29,38H,2,16-17H2,1,3-8H3/b15-14+/t18-,20+,25?,28+,29+,31?,32-/m1/s1
SMILES (Click to copy)
[C@@]12(O)[C@@H](OC(=O)C)C(=C)CC(OC(=O)C)C(=O)C(C)(C)C=C[C@@H](C)C(=O)C1(OC(=O)C)C[C@H](C)[C@@H]2OC1C=CC=CC=1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Euphorbia (#3990)
Magnoliopsida (#3398)
Diterpenoids.,
Nat Prod Rep, 2005
Pubmed ID: 16193158

Other Databases

CHEBI ID
173297
PubChem CID
42608241

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 3
Aromatic Rings 1
Rotatable Bonds 8
Van der Waals Molecular Volume 575.68
Topological Polar Surface Area 142.50
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 10
logP 5.12
Molar Refractivity 153.61

Admin

Created at
-
Updated at
23rd Jul 2021