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
C31H42O5
Exact Mass
Calculate m/z
494.303225
Sum Composition
ST 31:7;O5
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Stigmasterols and C24-ethyl derivatives [ST0104]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
unclassified Crella (#2638157)
Demospongiae (#6042)
Marine natural products.,
Nat Prod Rep, 2011
Pubmed ID: 21152619

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]

Other Databases

CHEBI ID
185420
PubChem CID
44557652

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

Admin

Created at
-
Updated at
-