Structure Database (LMSD)

Common Name
Taxa-4(20),11(12)-dien-5alpha-acetoxy-10beta-ol
Systematic Name
Synonyms
LM ID
LMPR0104390006
Status
Active
Exact Mass
Calculate m/z
346.250795
Formula
C22H34O3
Show lipids differing only in stereochemistry/bond geometry
Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

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)
BMPKIAPYMZISRD-PQTWGXLHSA-N
InChi (Click to copy)
InChI=1S/C22H34O3/c1-13-7-8-16-11-17-14(2)19(25-15(3)23)9-10-22(17,6)12-18(24)20(13)21(16,4)5/h16-19,24H,2,7-12H2,1,3-6H3/t16-,17+,18-,19-,22-/m0/s1
SMILES (Click to copy)
[C@@]12([C@@](C)(CC[C@@H](C1=C)OC(=O)C)C[C@@H](C1=C(CC[C@]([H])(C1(C)C)C2)C)O)[H]

References

Other Databases

KEGG ID
C11898
CHEBI ID
50436
PubChem CID
443488

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 3
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 370.53
Topological Polar Surface Area 46.53
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 5.37
Molar Refractivity 100.99

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Created at
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Updated at
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