Structure Database (LMSD)

Common Name
Pubescenol
Systematic Name
Synonyms
LM ID
LMPR0104300001
Status
Active
Exact Mass
Calculate m/z
584.26215
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

Reference
Nat. Prod. Rep., 2005, 22, 594-602.

Taxonomy Information

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

Other Databases

PubChem CID

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

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Created at
-
Updated at
23rd Jul 2021