Structure Database (LMSD)

O H H O
Common Name
Taxa-4(20),11(12)-dien-5alpha-yl acetate
Systematic Name
Synonyms
LM ID
LMPR0104390004
Formula
C22H34O2
Exact Mass
Calculate m/z
330.25588
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]
Taxane and Abeotaxane diterpenoids [PR010439]

String Representations

InChiKey (Click to copy)
APIZAZFFQBVSJA-ZJDLJICXSA-N
InChi (Click to copy)
InChI=1S/C22H34O2/c1-14-7-8-17-13-19-15(2)20(24-16(3)23)10-12-22(19,6)11-9-18(14)21(17,4)5/h17,19-20H,2,7-13H2,1,3-6H3/t17-,19+,20-,22+/m0/s1
SMILES (Click to copy)
[C@@]12([C@@](C)(CC[C@@H](C1=C)OC(=O)C)CCC1=C(CC[C@]([H])(C1(C)C)C2)C)[H]

References

Other Databases

KEGG ID
C11896
CHEBI ID
30042
PubChem CID
443486

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 3
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 361.74
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 6.11
Molar Refractivity 99.09

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Created at
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Updated at
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