Structure Database (LMSD)
Common Name
Norselic acid E
Systematic Name
3-oxo-24R-acetoxy-poriferast-1,4,6,26-tetraen-18-oic acid
Synonyms
LM ID
LMST01040190
Formula
Exact Mass
Calculate m/z
494.303225
Sum Composition
Status
Active
3D model of Norselic acid E
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
JFWKHVJJUMJZAN-RKDCWTDHSA-N
InChi (Click to copy)
InChI=1S/C31H42O5/c1-7-30(19(2)3,36-21(5)32)16-12-20(4)25-10-11-27-24-9-8-22-18-23(33)13-15-29(22,6)26(24)14-17-31(25,27)28(34)35/h8-9,13,15,18,20,24-27H,2,7,10-12,14,16-17H2,1,3-6H3,(H,34,35)/t20-,24-,25-,26+,27+,29+,30-,31+/m1/s1
SMILES (Click to copy)
[C@]12(C=CC3=CC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@]1(C(O)=O)[C@@]([H])([C@@](C)([H])CC[C@@](CC)(OC(C)=O)C(C)=C)CC[C@@]21[H])[H]
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
unclassified Crella
(#2638157)
Demospongiae
(#6042)
Marine natural products.,
Nat Prod Rep, 2011
Nat Prod Rep, 2011
Pubmed ID:
21152619
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
36
Rings
4
Aromatic Rings
0
Rotatable Bonds
9
Van der Waals Molecular Volume
520.89
Topological Polar Surface Area
80.67
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
5
logP
6.74
Molar Refractivity
140.49
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Created at
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Updated at
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