Structure Database (LMSD)

H H HO HO HO
Common Name
1(15),8(19)-Trinervitadiene-3alpha,5alpha,18-triol
Systematic Name
Synonyms
LM ID
LMPR0104400001
Formula
C20H32O3
Exact Mass
Calculate m/z
320.235145
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C20 isoprenoids (diterpenes) [PR0104]

String Representations

InChiKey (Click to copy)
CQBMUHFERZKRSJ-JHBMXPPKSA-N
InChi (Click to copy)
InChI=1S/C20H32O3/c1-12-5-4-6-13(2)16-10-18(23)20(11-21)17(22)9-15(8-7-12)14(3)19(16)20/h12,16-19,21-23H,2,4-11H2,1,3H3/t12-,16-,17-,18+,19+,20-/m0/s1
SMILES (Click to copy)
[C@]12(CO)[C@H](O)C[C@@]3([H])C(=C)CCC[C@H](C)CCC(=C(C)[C@@]13[H])C[C@@H]2O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Nasutitermes triodiae (#114645)
Insecta (#50557)
Antibiotics from Australian terrestrial invertebrates. Part 1: Antibacterial trinervitadienes from the termite Nasutitermes triodiae,
Tetrahedron, 2004

Other Databases

CHEBI ID
184991
PubChem CID
9883561

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 3
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 338.57
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 4.06
Molar Refractivity 93.35

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Updated at
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