Structure Database (LMSD)

Common Name
Neoabietadiene
Systematic Name
Synonyms
LM ID
LMPR0104050003
Formula
C20H32
Exact Mass
Calculate m/z
272.2504
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]
Abietane diterpenoids [PR010405]

String Representations

InChiKey (Click to copy)
MRRHSEMHYVQUFK-CMKODMSKSA-N
InChi (Click to copy)
InChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h13,17-18H,6-12H2,1-5H3/t17-,18-,20+/m0/s1
SMILES (Click to copy)
C1(/C=C2[C@]([H])(CC/1)[C@@]1(C)CCCC(C)(C)[C@]1([H])CC2)=C(/C)\C

Other Databases

KEGG ID
C11880
CHEBI ID
29651
PubChem CID
443472

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 3
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 312.20
Topological Polar Surface Area 0.00
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 0
logP 6.29
Molar Refractivity 87.64

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Updated at
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