Structure Database (LMSD)

Common Name
Norselic acid A
Systematic Name
3-oxo-24R-hydroxy-poriferast-1,4,6,26-tetraen-18-oic acid
Synonyms
LM ID
LMST01040189
Formula
C29H40O4
Exact Mass
Calculate m/z
452.29266
Sum Composition
ST 29:6;O4
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)
RZICIXRISYIONZ-QEYQUZSWSA-N
InChi (Click to copy)
InChI=1S/C29H40O4/c1-6-28(33,18(2)3)15-11-19(4)23-9-10-25-22-8-7-20-17-21(30)12-14-27(20,5)24(22)13-16-29(23,25)26(31)32/h7-8,12,14,17,19,22-25,33H,2,6,9-11,13,15-16H2,1,3-5H3,(H,31,32)/t19-,22-,23-,24+,25+,27+,28-,29+/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)(O)C(C)=C)CC[C@@]21[H])[H]

Other Databases

CHEBI ID
173030
PubChem CID
44557570

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 480.14
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 6.17
Molar Refractivity 130.94

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Updated at
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