Structure Database (LMSD)

Common Name
Taxa-4(20),11(12)-dien-5alpha-acetoxy-10beta-ol
Systematic Name
Synonyms
LM ID
LMPR0104390006
Formula
C22H34O3
Exact Mass
Calculate m/z
346.250795
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]
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]

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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