Structure Database (LMSD)

Common Name
Nephtheasteroid A
Systematic Name
19-norergost-1(10),5,24(28)-trien-3β-ol
Synonyms
LM ID
LMST01031267
Formula
C27H42O
Exact Mass
Calculate m/z
382.323565
Sum Composition
ST 27:3;O
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Ergosterols and C24-methyl derivatives [ST0103]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Litophyton erectum (#1176642)
Anthozoa (#6101)
Structural diversity of bioactive steroid compounds isolated from soft corals in the period 2015-2020.,
J Steroid Biochem Mol Biol, 2022
Pubmed ID: 35031429

String Representations

InChiKey (Click to copy)
UOWIXNACENDTIV-DPPILSNQSA-N
InChi (Click to copy)
InChI=1S/C27H42O/c1-17(2)18(3)6-7-19(4)25-12-13-26-24-10-8-20-16-21(28)9-11-22(20)23(24)14-15-27(25,26)5/h8,11,17,19,21,23-26,28H,3,6-7,9-10,12-16H2,1-2,4-5H3/t19-,21+,23-,24-,25-,26+,27-/m1/s1
SMILES (Click to copy)
C1C[C@H](O)CC2=CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=C)C(C)C)[C@@]4(C)CC[C@]3([H])C=12

Other Databases

PubChem CID
132536260

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 4
Aromatic Rings
Rotatable Bonds 5
Van der Waals Molecular Volume 427.09
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 7.37
Molar Refractivity 119.45

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Created at
14th Feb 2022
Updated at
14th Feb 2022