Structure Database (LMSD)

HO H H
Common Name
abietol
Systematic Name
abieta-7,13-dien-18-ol
Synonyms
  • Abietinol
  • Abietol
  • abietadienol
  • abietyl alcohol
LM ID
LMPR0104050006
Formula
C20H32O
Exact Mass
Calculate m/z
288.245315
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C20 isoprenoids (diterpenes) [PR0104]
Abietane diterpenoids [PR010405]

String Representations

InChiKey (Click to copy)
GQRUHVMVWNKUFW-LWYYNNOASA-N
InChi (Click to copy)
InChI=1S/C20H32O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h7,12,14,17-18,21H,5-6,8-11,13H2,1-4H3/t17-,18-,19-,20+/m0/s1
SMILES (Click to copy)
C1[C@@]2(C)[C@@]([H])(CC=C3[C@]2([H])CCC(C(C)C)=C3)[C@@](CO)(C)CC1

References

Other Databases

KEGG ID
C11882
CHEBI ID
29510
PubChem CID
443474

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 3
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 320.99
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 5.40
Molar Refractivity 89.48

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Created at
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Updated at
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