Structure Database (LMSD)

HO H H H O O O H
Common Name
Galaxaurol B
Systematic Name
methyl 3β-hydroxy-25-methoxycycloart-23E-en-29-oate
Synonyms
LM ID
LMST01100035
Formula
C32H52O4
Exact Mass
Calculate m/z
500.38656
Sum Composition
ST 32:3;O4
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Cycloartanols and derivatives [ST0110]

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

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
Pubmed ID: 15621603

Other Databases

PubChem CID
163108107

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