Structure Database (LMSD)

Common Name
Isotrinerviol
Systematic Name
1(15),8(19)-Trinervitadiene-14β-ol
Synonyms
LM ID
LMPR0104400002
Formula
C20H32O
Exact Mass
Calculate m/z
288.245315
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]
Trinervitane and kempane diterpenoids [PR010440]

String Representations

InChiKey (Click to copy)
PJNOSQMCFHDMLC-MOEFAXRESA-N
InChi (Click to copy)
InChI=1S/C20H32O/c1-13-6-5-7-14(2)16-10-11-20(4)12-18(21)17(9-8-13)15(3)19(16)20/h7,13,16,18-19,21H,5-6,8-12H2,1-4H3/b14-7-/t13-,16-,18-,19+,20+/m0/s1
SMILES (Click to copy)
[C@]12(C)CC[C@@]3([H])C(C)=CCC[C@H](C)CCC(=C(C)[C@@]13[H])[C@@H](O)C2

Other Databases

CHEBI ID
193437
PubChem CID
42608254

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 3
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 320.99
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 5.54
Molar Refractivity 89.55

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Updated at
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