Structure Database (LMSD)

Common Name
Sclerophytin A
Systematic Name
Synonyms
LM ID
LMPR0104210006
Formula
C20H34O4
Exact Mass
Calculate m/z
338.24571
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C20 isoprenoids (diterpenes) [PR0104]
Eunicellane and asbestinane diterpenoids [PR010421]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Cladiella krempfi (#1382565)
Anthozoa (#6101)
Uncommon eunicellin-based diterpenoid and 9, 11-secosteroid from the Sanya soft coral Cladiella krempfi: Structure and stereochemistry,
Tetrahedron Letts, 2022

String Representations

InChiKey (Click to copy)
BEAXQAULPSVWQY-QXXRKKQISA-N
InChi (Click to copy)
InChI=1S/C20H34O4/c1-11(2)13-7-6-12(3)16-14-10-20(5,23)15(21)8-9-19(4,22)18(24-14)17(13)16/h11,13-18,21-23H,3,6-10H2,1-2,4-5H3/t13-,14-,15+,16-,17-,18-,19-,20+/m1/s1
SMILES (Click to copy)
C1C(=C)[C@]2([H])[C@@H]3O[C@@H]([C@@](O)(C)CC[C@H](O)[C@](O)(C)C3)[C@]2([H])[C@@H](C(C)C)C1

Other Databases

PubChem CID
11325231

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 3
Aromatic Rings
Rotatable Bonds 1
Van der Waals Molecular Volume 350.00
Topological Polar Surface Area 71.99
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 4.09
Molar Refractivity 96.01

Admin

Created at
27th Apr 2022
Updated at
27th Apr 2022