Structure Database (LMSD)

Common Name
2alpha-hydroxytaxusin
Systematic Name
Synonyms
LM ID
LMPR0104390007
Formula
C28H40O9
Exact Mass
Calculate m/z
520.267235
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]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Taxus wallichiana var. yunnanensis (#2778344)
Pinopsida (#58019)
Omic analysis of the endangered Taxaceae species Pseudotaxus chienii revealed the differences in taxol biosynthesis pathway between Pseudotaxus and Taxus yunnanensis trees.,
BMC Plant Biol, 2021
Pubmed ID: 33622251

String Representations

InChiKey (Click to copy)
SCJZVZRWMAAWIK-IMWBZJKQSA-N
InChi (Click to copy)
InChI=1S/C28H40O9/c1-13-20(34-15(3)29)10-11-28(9)22(13)24(33)19-12-21(35-16(4)30)14(2)23(27(19,7)8)25(36-17(5)31)26(28)37-18(6)32/h19-22,24-26,33H,1,10-12H2,2-9H3/t19-,20-,21-,22-,24+,25+,26-,28+/m0/s1
SMILES (Click to copy)
[C@@]12([C@@](C)(CC[C@@H](C1=C)OC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)C1=C([C@@H](OC(=O)C)C[C@]([H])(C1(C)C)[C@H]2O)C)[H]

Other Databases

CHEBI ID
190505
PubChem CID
163358865

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 3
Aromatic Rings
Rotatable Bonds 8
Van der Waals Molecular Volume 519.15
Topological Polar Surface Area 125.43
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 9
logP 4.85
Molar Refractivity 135.34

Admin

Created at
15th Nov 2023
Updated at
15th Nov 2023