Structure Database (LMSD)

Common Name
7beta-Hydroxy-lathyrol
Systematic Name
Synonyms
LM ID
LMPR0104310001
Status
Active
Exact Mass
Calculate m/z
334.21441
Formula
C20H30O4
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

String Representations

InChiKey (Click to copy)
XYXDIXJADPYNOO-UHPDLYGISA-N
InChi (Click to copy)
InChI=1S/C20H30O4/c1-10-6-15-17(22)12(3)9-20(15,24)18(23)11(2)7-13-14(8-16(10)21)19(13,4)5/h7,12-17,21-22,24H,1,6,8-9H2,2-5H3/b11-7-/t12-,13+,14-,15?,16+,17-,20+/m0/s1
SMILES (Click to copy)
C1(=O)C(C)=C[C@@]2([H])C(C)(C)[C@@]2([H])C[C@@H](O)C(=C)CC2[C@@H](O)[C@@H](C)C[C@]12O

References

Other Databases

PubChem CID
73950885

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 3
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 344.72
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 3.09
Molar Refractivity 93.67

Admin

Created at
-
Updated at
10th May 2022