Structure Database (LMSD)

H HO H H HO O H
Common Name
Galaxaurol D
Systematic Name
25-methoxycycloart-23E-en-3β,29-diol
Synonyms
LM ID
LMST01100037
Formula
C31H52O3
Exact Mass
Calculate m/z
472.391645
Sum Composition
ST 31:2;O3
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)
QXGIGAARCJGKRI-NCQGZYEDSA-N
InChi (Click to copy)
InChI=1S/C31H52O3/c1-21(9-8-14-26(2,3)34-7)22-12-15-29(6)24-11-10-23-27(4,20-32)25(33)13-16-30(23)19-31(24,30)18-17-28(22,29)5/h8,14,21-25,32-33H,9-13,15-20H2,1-7H3/b14-8+/t21-,22-,23+,24+,25+,27+,28-,29+,30-,31+/m1/s1
SMILES (Click to copy)
C1C[C@@]23C[C@]42CC[C@H](O)[C@@](C)(CO)[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
163160799

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 5
Aromatic Rings
Rotatable Bonds 6
Van der Waals Molecular Volume 506.79
Topological Polar Surface Area 49.69
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 7.62
Molar Refractivity 139.83

Admin

Created at
18th Jul 2021
Updated at
18th Jul 2021