Structure Database (LMSD)

Common Name
Isotrinervidiol
Systematic Name
1(15),8(19)-trinervitadiene-13α,14β-diol
Synonyms
LM ID
LMPR0104400003
Formula
C20H32O2
Exact Mass
Calculate m/z
304.24023
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)
FXMHPHRSFCOEHI-ZLBDFBLOSA-N
InChi (Click to copy)
InChI=1S/C20H32O2/c1-12-6-5-7-13(2)15-10-11-20(4)17(15)14(3)16(9-8-12)18(21)19(20)22/h7,12,15,17-19,21-22H,5-6,8-11H2,1-4H3/b13-7-/t12-,15-,17+,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)[C@@H]2O

Other Databases

CHEBI ID
187311
PubChem CID
11779825

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 3
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 329.78
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 4.80
Molar Refractivity 91.45

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Created at
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Updated at
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