Structure Database (LMSD)
Common Name
Galaxaurol B
Systematic Name
methyl 3β-hydroxy-25-methoxycycloart-23E-en-29-oate
Synonyms
LM ID
LMST01100035
Formula
Exact Mass
Calculate m/z
500.38656
Sum Composition
Status
Active
3D model of Galaxaurol B
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
unclassified Galaxaura
(#2645085)
Florideophyceae
(#2806)
Cycloartanes from the red alga Galaxaura sp.,
J Asian Nat Prod Res, 2005
J Asian Nat Prod Res, 2005
Pubmed ID:
15621603
String Representations
InChiKey (Click to copy)
DBCZAVQBUAHILH-LIZJYKNISA-N
InChi (Click to copy)
InChI=1S/C32H52O4/c1-21(10-9-15-27(2,3)36-8)22-13-16-29(5)23-11-12-24-30(6,26(34)35-7)25(33)14-17-31(24)20-32(23,31)19-18-28(22,29)4/h9,15,21-25,33H,10-14,16-20H2,1-8H3/b15-9+/t21-,22-,23+,24+,25+,28-,29+,30+,31-,32+/m1/s1
SMILES (Click to copy)
C1C[C@@]23C[C@]42CC[C@H](O)[C@@](C)(C(=O)OC)[C@]4([H])CC[C@@]3([H])[C@]2(C)CC[C@]([H])([C@@](C)([H])C/C=C/C(OC)(C)C)[C@@]12C
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
36
Rings
5
Aromatic Rings
Rotatable Bonds
7
Van der Waals Molecular Volume
530.24
Topological Polar Surface Area
55.76
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
4
logP
7.52
Molar Refractivity
144.27
Admin
Created at
18th Jul 2021
Updated at
18th Jul 2021